使用了Multiwfn发表的第14001~16000篇文章打包下载 - 思想家公社的门口：量子化学·分子模拟·二次元 (2024)

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以上是笔者登记了的第14001-16000篇使用了广为流行的Multiwfn波函数分析程序（http://sobereva.com/multiwfn）发表的文章的pdf合集。其中漏了一篇文章对应的pdf文件，不好找了。
注：根据Google学术，Multiwfn的引用次数目前已经超过25000。由于Google学术向我推送的信息不完整，因此我迄今提供的pdf合集里的并不是目前全部引用了Multiwfn的文章。

本次汇总的文章的列表见本文末尾，或者看http://sobereva.com/multiwfn/all_citation3.html和http://sobereva.com/multiwfn/all_citation4.html里面的第14001~16000号文章。

再次顺带强调关于恰当引用的问题。在Multiwfn程序主页的首页和Download页面、程序手册、程序启动时屏幕上显示的信息、程序包内的诸多文件（Multiwfn quick start.pdf文档、How to cite Multiwfn.pdf文档、LICENSE.txt文件）、Multiwfn入门贴（http://sobereva.com/167）、Multiwfn FAQ（http://sobereva.com/452）等尽可能多、用户可以轻易看到的所有地方都非常非常非常明确强调如何对Multiwfn进行正确的引用，但使用Multiwfn的文章中不引用或者胡乱引用的现象依然十分严重（特别是中国的文章尤甚）！第14001~16000篇文章里没按要求恰当引用Multiwfn的文章多达336篇！经常是只提及Multiwfn但不引用，甚至居然在引用Multiwfn的地方引用的是和Multiwfn根本没有任何直接联系的其他人的文章！还有不少文章里作者明明在研究中用了Multiwfn做分析，在论文里竟然连Multiwfn的名字都不提。不按明确声明的方式恰当引用，对免费而且没有任何经费支持的程序的发展十分不利，同时也是严重缺乏学术道德的行为。借此机会再次强烈呼吁用户重视对Multiwfn的恰当引用。最恰当的引用方式见Multiwfn可执行文件包内的How to cite Multiwfn.pdf文档的说明。没有恰当引用Multiwfn的文章在以下列表中都已经注上了Multiwfn was not properly cited!的字样。

--------------本次汇集的文章的列表如下（有的文章标题太长，为了避免文件路径超过Windows限制，只保留了前面一部分）

(P^N^C) Ligands to Stabilize Gold(III) A Straightforward Access to Hydroxo, Formate, and Hydride Complexes
1,2,3-triazole and chiral Schiff base hybrids as potential anticancer agents-DFT, molecular docking and ADME studies
10-Hydroxydec-2-enoic acid enhances the erythrocyte membrane fluidity via interacting with phosphatidylcholine and phosphatidylethanolamine
2,4,6-Triazido-1,3,5-triazine and 2,5,8-Triazido-s-heptazine as Typical Planar Layer-Stacked Molecules with Identical Substituents Surrounding the Skeleton
2D-Graph of intermolecular interactions predicts radical character of anion–πx type charge-transfer complexes
3,5-difluoro-2,4,6-trinitrophenol-A high-energy compound born under the “NO2FNO2” construction strategy
3-(2-Pyridyl)-5-(4-chlorophenyl)-1,2,4-triazine as a ligand-Synthesis of three lead(II) complexes, a spectroscopic and structural study
4-Aminothiophenol formaldehyde-based, N S-containing amorphous porous organic polymer-preparation from catalyst-free thiol-aldehyde-amine reaction
A chelation process by an amino alcohol electrolyte additive to capture Zn2+ and realize parallel Zn deposition for aqueous Zn batteries
A co(III)-peroxo-arylboronate complex formed by nucleophilic reaction of a co(III)-peroxo species
A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives
A combined experimental and theoretical approach for doxycycline sensing using simple fluorescent probe with distinct fluorescence change
A Comparative Study of Graphynes for Sensing of Gasses (SO2 & Acetylene) Using DFT Calculations and MD Simulations
A comparative study of novel synthesized sulfamide compounds-Electrochemical, morphological, XPS, and theoretical investigations on copper corrosion inhibition in 1.0?M HCl
A comparative study of second order Non-linear optical crystals derived from chloro- and dichloro- aniline
A comparative study on the degradation of carbamazepine by UV laser-chlorine and UV laser-PS processes
A Comparative Study to understand the potential of DES [ChCl-PD] towards HCN binding
A Comprehensive Investigation of (E)-2,4-Dimethyl-6-(((2-(Phenylthio)phenyl)imino)methyl)phenol (2PTALD)
A computational investigation on the adsorption behavior of bromoacetone on B 36 borophene nanosheet
A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials
A design strategy of pure Type-I thiadiazolo[3,4-g]quinoxaline-based photosensitizers for photodynamic therapy
A DFT study of H2S adsorption and sensing on Ti, V, Cr and Sc doped graphene surfaces
A DFT-based design of B-N-P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries
A donor-acceptor (D-A) conjugated polymer for fast storage of anions
A donor-acceptor cage for circularly polarized TADF emission
A dual-state fluorophore-Synthesis, property and application
A flavonoid salt probe for distinguishing between tumor and normal cells
A Flexible Aptameric Graphene Field-Effect Nanosensor Capable of Automatic Liquid Collection-Filtering for Cytokine Storm Biomarker Monitoring in Undiluted Sweat
A Fully Methylated Cyclic Ether Solvent Enables Graphite Anode Cycling at Low Temperatures
A general supramolecular strategy for fabricating full-color-tunable thermally activated delayed fluorescence materials
A green and recyclable ternary deep eutectic solvent for extracting flavonol glycoside from Ginkgo leaves
A green large-scale fabrication of cellulose-based multifunctional fluorescent fibers for versatile applications
A Hierarchical Hydrogel Impregnation Strategy Enables Brittle-Failure-Free 3D-Printed Bioceramic Scaffolds
A Highly Optical Anisotropic Hybrid Perovskite for Efficient Manipulation of Light Polarization
A highly selective and sensitive rhodamine B-based chemosensor for Sn4+ in water-bearing and biomaging and biosensing in zebrafish
A Irudaya Jothi, Converting Conventional Host to TADF Sensitizer and Hot-Exciton Emitter in Donor-Adamantane-Acceptor Triads for Blue OLEDs
A Janus membrane with electro-induced multi-affinity interfaces for high-efficiency water purification
A low-temperature stretchable XNBR film containing Li-TFSI doped PEDOT-PSS for electromagnetic interference shielding
A mechanistic study on solar energized degradation of herbicide into value-added product using -SO3H functionalized ionic liquid-polyoxometalate
A MEDT Study of the Mechanism and Selectivities of the non- Catalyzed and the Lewis Acid Catalyzed Diels-Alder Reaction
A method to improve dye-uptakes of less soluble disperse dyes for polyester fibers in supercritical CO2 fluid
A molecular electron density theory study on the [3?+?2] cycloaddition reaction of a 2,4-dienone and a nitrone-regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives-π-Conjugation versus charge effects
A new 3D Cd-MOF with 2fold interpenetrated as “turn-on turn-off” fluorescent sensor for selective and sensitive detection of Cu2+, Al3+ and Fe3+ ions
A new crystal form of Hx2TNBI·2H2O through solvent-induced crystallization
A new dual nickel-ferrocenyl-chalcone as photoredox catalyst along with DFT studies for the three-component domino performance
A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes
A new oligo(N,O-donor)-like ratiometric fluorescent probe with FRET effect for dual-channel recognition of B4O72- ions in practical water samples
A new synthetic method Ni-MoZrO2-catalyzed oxidation for the preparation of pyromellitic dianhydride
A nonsymmetrical salamo-like fluorescence chemical sensor for selective identification of Cu2+ and B4O72? ions and practical applications
A novel additive promoting lignocellulose alkali pretreatment for its “two birds with one stone” role
A Novel Approach for Estimating the Strength of Argentophilic and Aurophilic Interactions using QTAIM Parameters
A Novel Bipolar Surfactant, BETX, for Selective Flotation of Chalcopyrite-Folding-Synergistic Mechanism Based on Intramolecular Weak Interactions
A novel carbon coating by electrochemical deposition in deep eutectic solvent with the assistance of ammonium chloride for stainless steel bipolar plates
A Novel Cocrystal of Daidzein with Piperazine to Optimize the Solubility, Permeability and Bioavailability of Daidzein
A novel dual-functional half salamo-based fluorescent turn-on sensor for selectively recognition and differentiation of Zn2+ and Al3+ ions
A novel group of N,N-diaryl-1,2-benzenediamine room temperature phosphors based on structural engineering
A novel ILs biphasic absorbent with low regeneration energy consumption for CO2 capture-Screening of phase separation regulators and mechanism study
A novel large-stokes shift fluorescent probe for visual recognition of Fe3+ 2+ and its strip applications
A novel low-cytotoxicity fluorescent probe applied to monitor pH in vivo and in vitro
A novel nanoparticle fluorescent probe based on a water-soluble conjugated polymer for real-time monitoring of ATP fluctuation and configuration
A novel symmetrically structured protonated ionic liquids for alkane de-aromatization
A nucleophilic beryllyl complex via metathesis at [Be–Be]2+
A perylene diimide probe for NIR-II fluorescence imaging guided photothermal and type I-type II photodynamic synergistic therapy
A Physical Organic Strategy to Predict and Interpret Stabilities of Chemical Bonds in Energetic Compounds for the Discovery of Thermal-Resistant Properties
A potent GPX4 degrader to induce ferroptosis in HT1080?cells
A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation
A quantum assessment of the interaction between Si12C12, BSi11C12, BSi12C11, NSi11C12 and NSi12C11 nanocages with Glycine amino acid A DFT, TD DFT and AIM study
A quantum mechanics and molecular mechanics study of bis-thiosemicarbazones with strong antiplasmodial properties as Fe(iii)-selective chelators
A Quantum-Chemical Insight into SOMO-hom*o Conversion in Phosphorus-Boron Cation Radicals
A reinvestigation of the boron cluster B15+0- A benchmark of density functionals and consideration of aromaticity models
A robust polypyrrole nanofibrous membrane for versatile applications-oil-water separation and dye removal
A Self-Accelerating Naphthalimide-Based Probe Coupled with Upconversion Nanoparticles for Ultra-Accurate Tri-Mode Visualization of Hydrogen Peroxide
A sensitive PET “turn on” fluorescent probe for specific detection of 4-methoxy-thiophenol
A Simple and Rapid Quinoline Schiff Base as a Fluorescent Probe for Zn2+ and Its Application in Test Strips
A Small Molecule Chemiluminophore with near 600 nm Emission for In Vivo Imaging of Myeloperoxidase and Inflammatory Diseases
A Strategy for Designing Multifunctional TADF Materials for High-Performance Non-doped OLEDs by Intramolecular Halogen Bonding
A structure of the relict phycobilisome from a thylakoid-free cyanobacterium
A supramolecular formulation of icariin@sulfonatoazocalixarene for hypoxia-targeted osteoarthritis therapy
A sustainable approach exploiting Chrysanthemum Coronarium flowers distillation waste as a corrosion suppressor for low carbon steel
A sustainable electrochemical strategy utilizing pulsed alternating current and dual carbon felt electrodes for enhanced degradation of organic pollutants
A Synergistic Bimetallic Ti Co-Catalyzed Isomerization of Epoxides to Allylic Alcohols Enabled by Two-State Reactivity
A systematic computational DFT study for the phosphorus based drug-carrier mechanism for heparin a life-saving anticoagulant for cardiovascular diseases
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering
A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs
A theoretical prediction of 2D covalent organic frameworks constructed by B-heterocyclic carbenes
A theoretical study of the infinitene and kekulene molecules
A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
A Theoretical Study on Au(I) Decorated Isomeric Triazine Complexes as A New Class of Hydrogen Storage Materials
A theoretical study on second-order nonlinear optical properties of Pt(II) bis-acetylide complexes
A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC
A theoretical study on the solvent effects on adsorption behavior of naproxen with PLGA nanoparticles
A Thorough Examination of the Variables Affecting the Quantum Efficiency of Radiative Decay of Trichlorotriphenylmethyl Radicals
A Z-scheme heterojunction ZIF67-N, P-WO3 nanocomposite for photocatalytic degradation of levofloxacin
Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids
Absorption characteristics and molecular mechanism of a low viscosity iron-based ionic liquid for removing H2S
Accelerated photodegradation of T-2 toxin over magnetic recyclable ZnO-CaFe2O4 nanocomposite with a p-n based Z-scheme heterojunction architecture
Accurate and efficient evaluation of the ionization potentials of extreme ultraviolet photoresists using density functionals and semi-empirical methods
Accurate diagnosis of thyroid cancer using a combination of surface-enhanced Raman spectroscopy of exosome on MXene-coated gold@silver core@shell
Achieving Enhanced Dielectric and Energy Storage Performance in Poly(vinyl chloride–glycidyl methacrylate) through Tuning Interchain Interactions
Achieving High Fill Factor in Organic Photovoltaic Cells by Tuning Molecular Electrostatic Potential Fluctuation
Achieving phthalide-based fluorescent materials with hybridized local and charge-transfer characteristics for efficient deep blue OLEDs
Acid-base properties and modeling by quantum chemistry of adhesion interactions at the interface of thermoplastic-aluminum systems
Activated Singlet Fission Dictated by Anti-Kasha Property in a Rylene Imide Dye
Activating peroxymonosulfate with Fe-doped biochar for efficient removal of tetracycline-Dual action of reactive oxygen species and electron transfer
Activation of dihydrogen by group-14 substituted germylenes
Activation of Methane in Vapor and Molten Sodium Catalyst
Activity of pure flavonoid-based green silver nano particles against breast cancer-A combined experimental and computational investigation
Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application
Adsorption behaviors of ethyltriethoxysilane on the calcium silicate hydrate surface-Effect of Ca-Si ratio and adsorption sites
Adsorption of gases on B12N12 and Al12N12 nanocages
Adsorption of methylene blue by an antibacterial bio-sorbents from ligninsulfonate and tannin - 快捷方式.lnk
Adsorption of O2 on the Preferred -O-Au Sites of Small Gold Oxide-Clusters Charge-dependent Interaction and Activation
Adsorption Properties of UiO-66 Wood Hybrid Adsorbent for Organic Dye Removal
Advancing Dynamic Polymer Mechanochemistry through Molecular Gears
Advancing green extraction of bioactive compounds using deep eutectic solvent-based ultrasound-assisted matrix solid-phase dispersion
Advancing optoelectronic performance of organic and perovskite photovoltaics-computational modeling of hole transport material
Aggregation behavior of cationic amphiphilic polymers and their application in metal-free leather retanning
Aggregation Inducing Reversible Conformational Isomerization of Surface Staple in Au18SR14 Nanoclusters
Aging Characterization of Oil-paper Insulation Based on Fluorescence Characteristics of Suspended Fibers in Oil
AIE active fluorescent probe for the detection of cyanide ion through fluorescence enhancement in real samples
AIEE active novel chalcone based fluorescent probe for sensitive detection of drotaverine in solid state and real samples through fluorescence enhancement
Alginate-Based Ionic Polymer Composite Derived from Seaweeds for Efficient Iodine Capture
Alkali Metal Decorated Planar Tetracoordinate Hydrogen
Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18)-Exploring binding interactions and predicting optical properties
Alkyl chain length affecting the structure and interactions of choline-based amino acid ionic liquids-Insights from a computational study
Allyl-Allyl Coupling Promoted by Catalyst Systems with two Palladium Atoms – A Plethora of Potentially Pericyclic Processes
Aluminium(I) anion-supported zero-valent palladium complexes
Aluminium-based MOF CAU-1 facilitates effective removal of florfenicol via hydrogen bonding
Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions
Amidoxime-functionalized corn straw for efficient Cr(VI) adsorption from water
Amination and Protonation Facilitated Novel Isoxazole Derivative for Highly Efficient Electron and Hole Separation
Amination of nitro-substituted fused triazole-A facile refinement for enhanced comprehensive performance
Amine-Terminated Phenanthroline Diimides as Aqueous Masking Agents for Am(III)Eu(III) Separation
An applied potential powered screen-printed electrode for sensitive EC-SERS detection of acetamiprid
An Asymmetric Coumarin-Anthracene Conjugate as Efficient Fullerene-Free Acceptor for Organic Solar Cells
An atomistic scale simulation study of structural properties in the silk–fibrohexamerin complex
An eco-friendly colorimetric strategy based on gold nanoparticles modified with 3-pyridinylboronic acid for detecting copper ions
An eco-friendly porous hydrogel adsorbent based on dextran-phosphate-amino for efficient removal of Be(II) from aqueous solution
An effective method in modulating the thermally activated delayed fluorescence (TADF) emitters from green to blue emission-The role of the phenyl ring
An efficient synthesis for Cd(II), Cu(II), and UO2(II) complexes with N-ethyl-2-(1-(naphthalen-1-yl)ethylidene)hydrazine-1-carbothioamide
An electronegative biomimetic separator suppresses side effects of iodine species in Li-O2 batteries
An energetic K+-S aqueous battery with 96% sulfur redox utilization
An entanglement association polymer electrolyte for Li-metal batteries
An Enzyme Immunoassay Developed for the Determination of Methylene Blue in Aquatic Products Based on a Novel Hapten
An experimental and computational exploration on noncovalent interactions, spectroscopic and nonlinear optical properties of novel creatininium cyanoacetate single crystal
An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties
An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine
An insight into the non-covalent Cl???Cl interaction in the solid state structure of carboxylate bridged trinuclear
An integrated experimental and theoretical research on ternary salt-cocrystal of anti-heart failure medicine milrinone with different substituted benzoic acids
An Organic Chemist’s Guide to Fluorophores – Understanding Common and Newer Non-Planar Fluorescent Molecules for Biological Applications
An sp-sp2-hybridized molecular carbon allotrope-C16 flake
Analysis of the changes in the absorption and regeneration performance of diethylenetriamine in carbon capture environments with functionalized alcohols and mixed amines
Analysis of the degradation and crystallization behavior during the thermal degradation of poly(lactic acid) modified hectorite nanocomposites films
Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF- (Ae = Be - Ba)
Ancient terminal water treatment methods still work-Removing micropollutants in drinking water by simultaneous boiling and VUV
Anion electrostatic insertion boosts efficient zinc ferrocyanide cathode for aqueous dual-ion battery
Anion exchange membranes with orderly channels enabled by charge transfer interactions for fast transportation of Cl?
Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi17? and TaSi18? Clusters
Anomalous anti-Kasha excited-state luminescence from symmetry-breaking heterogeneous carbon bisnanohoops
Anthracene-triphenylamine materials with high luminance and negligible efficiency roll-off for organic light-emitting diodes
Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide
Antiaromatic, and Nonaromatic Character of the Dications and Dianions Derived from Fused Carbocyclic and Heterocyclic Compounds
Antibody Production, Immunoassay Establishment, and Specificity Study for Flunixin and 5-Hydroxyflunixin
Antiferromagnetic Chromium-Doped Tin Clusters
Antioxidant capacity of xylooligosaccharides generated from beechwood xylan by recombinant family GH10 Aspergillus niger xylanase A and insights into the enzyme's competitive inhibition by riceXIP
Application of Fe-ethylene diamine tetraacetic acid complex to enhance the electrocatalytic activation of peroxymonosulfate under neutral pH condition
Application of Molecular dynamics-based pharmacophore and machine learning approach to identify novel Mcl1 inhibitors
Application of statistical physical, DFT computation and molecular dynamics simulation for enhanced removal of crystal violet and basic fuchsin dyes
Application of vacuum membrane distillation-Fenton oxidation process for deep purification of low-level radioactive organic wastewater
Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters
Aromaticity in the Electronic Ground and Lowest Triplet States of Molecules with Fused Thiophene Rings
Aromaticity of Kekulene and Physical Mechanism of Photoinduced Charge Transfer
Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalisation and reactivity-based indices
Assessing the activity and stereoselectivity of heterobimetallic Zr-Co complexes catalyzed terminal alkyne dimerization-A DFT study
Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants
Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms
Asymmetric aggregation enables red-light CO2 reduction with tunable activity and selectivity by intermolecular electronic coupling
Asymmetric Potential Model of Two-Dimensional Imine Covalent Organic Frameworks with Enhanced Quantum Efficiency for Photocatalytic Water Splitting
Asymmetric Synthesis of Trisubstituted Vicinal Diols through Copper(I)-Catalyzed Diastereoselective and Enantioselective Allylation of Ketones with Siloxypropadienes
Atomic Insights into the Relationship between Molecular Structure and Dispersion Performance of Phenyl Polymer on Graphene Oxide
Atomic insights into the thermal degradation of polyethylene terephthalate combining STA-FTIR and DFT methods
Atomically precise semiconductor clusters of rare-earth tellurides
Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes
Azo-Bridged Triazole Macrocycles-Computational Design, Energy Content, Performance, and Stability Assessment
B,N-Embedded Hetero[9]helicene Toward Highly Efficient Circularly Polarized Electroluminescence
B-COPNA resin formation from ethylene tar light fractions-Process development and mechanical exploration by molecular simulation
B-site ion regulation strategy enables performance optimization and multifunctional integration of hybrid perovskite ferroelectrics
B12@Li20N12-A Nanostructured material with lightweight elements as hydrogen storage medium
B40 and SiB39 fullerenes enhance the physicochemical features of curcumin and effectively improve its anti-inflammatory and anti-cancer activities
B63 the most stable bilayer structure with dual aromaticity
B63-The Most Stable Bilayer Structure with Dual Aromaticity
Ball milling boosted hydrothermal N-doped sludge-derived biochar towards efficiently adsorptive removal of sulfamethoxazole from waters
Basic Theory of Nonlinear Optics, Linear and Nonlinear Optical Spectroscopy and Microscopy
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Benzene-Linked Polymeric Carbon Nitride for Enhanced Photocatalytic Hydrogen Production
Benzo-bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response A theoretical perspective
Beryllium Carbonyl Be(CO)n (n = 1-4) Complex-A p-Orbital Analogy of Dewar-Chatt-Duncanson Model
Beryllium Dimer Reactions with Acetonitrile-Formation of Strong Be?Be Bonds
Bias-free driven ion assisted photoelectrochemical system for sustainable wastewater treatment
Bifonazole caffeate-The first molecular salt of bifonazole with enhanced biopharmaceutical property based on experiments and quantum chemistry research
Bifunctional pyridinium-based Br?nsted acidic porous ionic liquid for deep oxidative desulfurization
Biginelli dihydropyrimidines carrying azole rings-Synthesis, computational studies, and evaluation of alpha‐glucosidase inhibitory and antimicrobial activities
Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches
Binding of thymine and Molybdenocene dichloride anticancer agent-A DFT investigation
Binding of thymine and Molybdenocene dichloride anticancer agent
Binding Strengths and Orientations in CO2 Adsorption on Cationic Scandium Oxides
Bio-inspired rigid-soft coupling gel polymer electrolyte for stable lithium batteries
Biodegradation of Sulfonamide Antibiotics by Microalgae Mechanistic Insights into Substituent-Induced Effects
Biomimetic chiral hydrogen-bonded organic-inorganic frameworks
Biomimetic immobilization of α-glucosidase inspired by antibody-antigen specific recognition for catalytic preparation of 4-methylumbelliferone
Biomimetic nanocluster photoreceptors for adaptative circular polarization vision
Bipolar Deep-Blue Host for High-Performance Multicolor OLEDs by Peripheral Auxiliary Group Strategy
Bistriazolotriazole-tetramine-commendable energetic moiety and cation
Biswulfenioidins A–E, dioxygen-bridged abietane-type diterpenoid dimers with anti-Zika virus potential from Orthosiphon wulfenioides
BODIPY-Based Macrostructures-A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells
Boiling, Critical and Freezing Temperatures in Light of Molecular Descriptors-Correlation and Causation
Bond analysis in meta-, and para-substituted thiophenols-overlap descriptors, local mode analysis, and QTAIM
Bond Strength and Interaction Energies in Togni Reagents-Insights from Molecular Electrostatic Potential-Based Parameters
Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid
Boosting High-Performance Aqueous Zinc-Ion Hybrid Capacitors via Organic Redox Species on Laser-Induced Graphene Network
Boosting intimate contact and charge transfer between Carotenoid dye and Ti3C2Tx MXene for photocatalytic hydrogen production
Boosting organic phosphorescence in adaptive host-guest materials by hyperconjugation
Boosting organics degradation via sulfite activation by Fe-Mn@CF composite electrode-Performance and mechanism
Boosting Phosphoric Acid Retention in Polymer Electrolyte Membranes by Zwitterions
Boosting the Release of Leaving Group from Blebbistatin Derivative Photocages via Enhancing Intramolecular Charge Transfer and Stabilizing Cationic Intermediate
Boosting visible-light-driven hydrogen evolution through Pt site anchored 2D-2D heterostructure catalyst-Cd-TCPP(Pt)@CdS
Boron-Based Ternary MgTa2B6 Cluster-A Turning Nanoclock with Dynamic Structural Fluxionality
Boron-Doped Engineering for Carbon Quantum Dots-Based Memristors with Controllable Memristance Stability
Boryl radical catalysis enables asymmetric radical cycloisomerization reactions
Branch-Chain-Rich Diisopropyl Ether with Steric Hindrance Facilitates Stable Cycling of Lithium Batteries at ??20 °C
Branched polymer grafted loose nanofiltration membrane with high surface potential for dye desalination
Breaking Hoff-Le Bel rule by electron-compensation strategy-the global energy minimum of NGa4S4+
Bridging Bis(boryl) and Borylene Species Stabilized in the Coordination Sphere of Ruthenium Metals
Building a computational ready database for macrocycles and organic cages
Bulk Organic Doped p-Terphenyl Crystals for X-ray Scintillators with Low Detection Limit, Nanoseconds Decay Time, and Tunable Fluorescence
Carbene-Stabilized Aluminacyclopropene–Cyclopropenylalane Rearrangement
Carbon Dioxide Activation by Discandium Dioxide Cation in the Gas Phase
Carbon fragments incorporated carbon nitride for selective activation of peroxymonosulfate into singlet oxygen towards water decontamination
Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]?
Carboxyphenyl Substituted Pyrazinoporphyrazines – Promising Linkers for Metal-Organic Frameworks, Macroheterocycles
Carneusones A-F, Benzophenone Derivatives from Sponge-Derived Fungus Aspergillus carneus GXIMD00543
Catalytic Behaviour of Ti Doping on Mgn Clusters and MgO Supported TiMgn Systems for Hydrogen Storage
Catalytic ozonation of reverse osmosis concentrate from co*king wastewater reuse by surface oxidation over Mn-Ce γ-Al2O3
Catalytic Role of the Enol Ether Intermediate in the Intramolecular Stetter Reaction
Cation replacement method enables high-performance electrolytes for multivalent metal batteries
Cavitands based nanocapsule as smart and highly effective vehicle for 5-fluorouracil anti-cancer drug delivery
Cellulose acetate membranes exhibit exceptional monovalent to divalent cation selectivities
CH3COONa·3H2O-flaky modified vermiculite composite phase change materials enhanced phase change behavior and thermal storage through curing lotus root starch modification
Chalcogen- and Halogen-Bond-Donating Cyanoborohydrides Provide Imine Hydrogenation
Chalcogen-Bond-Assisted Formation ofthe N→C Dative Bonds in the Complexes between ChalcogenadiazolesChalcogenatriazoles and Fullerene C60
Characterization of the fragmentation mechanisms in electrospray ionization tandem mass spectrometry of chloroquinoline derivatives
Characterizations and molecular docking mechanism of the interactions between peptide FDGDF (Phe-Asp-Gly-Asp-Phe) and SOD enzyme
Characterizing Polyvinyl Chloride Interactions with Additives in Traditional and Bioderived Solvents
Charge transfer boosts up methane adsorption and activation on three-coordinated metal sites
Charge Transfer Excitons and Directional Fluorescence of In-plane Lateral MoSe2-WSe2 Heterostructures
Chelating Effect of Alizarin-Oxalate on La3+ and Nd3+ in Acidic, Basic and Neutral Medium A DFT study
Chelation Agent As Potential Target Antioxidant-DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions
Chemical-mechanical synergies effects of multi-purpose pH regulators on C-, A-, and R-plane sapphire polishing
Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate
Chemically functionalized AlN quantum dots for effective sensing and removal of methanol, ethanol, and formaldehyde
Chiral discrimination of amino acids by M?bius carbon belt
Chiroptical Activity Amplification of Chiral Metal Nanoclusters via SurfaceInterface Solidification
Chitin extraction from crab shells and synthesis of Chitin @Metakaolin composite for efficient amputation of Cr (VI) ions
Chlorination-improved adsorption capacity of microplastics for antibiotics
Classical molecular dynamics simulations of CsPbBr3 perovskite quantum dots embedded sodium borosilicate glasses
Co-photoaging inhibited the heteroaggregation between polystyrene nanoplastics and different titanium dioxide nanoparticles
Co-pyrolysis mechanism of polyester enameled wire and PVC-A joint experimental and theoretical investigation
CO2 absorption using two morpholine protic ionic liquids measurement, model, and quantum chemical calculation
CO2 Promoting Polymorphic Transformation of Clarithromycin-Polymorph Characterization, Pathway Design, and Mechanism Study
Cobalt group transition metals (TM-Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption
Coherent Modulation of the Aggregation Behavior and Intramolecular Charge Transfer in Small Molecule Probes for Sensitive and Long-term Nerve Agent Monitoring
Color-tunable, multifunctional photochromic composites for wearable UV monitoring and biomechanical energy harvesting
Combined Computational and Experimental Study Reveals Complex Mechanistic Landscape of Br?nsted Acid-Catalyzed Silane-Dependent P═O Reduction
Combined DFT and ionic model computational study of the effect of alkali metal cations on the structure, bonding and properties of molten cryolites, M3AlF6
Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal
Combustion performance of aluminum modified boron nanoparticles coated with silane coupling agent
Comparative Analysis of UV-initiated ARPs for Degradation of the Emerging Substitute of Perfluorinated Compounds
Comparative Investigation on the Catalytic Potential of Borylated Triazine-Based FLPs for CO2 Sequestration
Comparative removal of pharmaceuticals in aqueous phase by agricultural waste-based biochars
Comparative Study of Adsorbed Complexes inside Pores and Cavities of Acid Zeolites with Different Topology
Comparative Study of New A3 and A2B Aluminum Corroles by Absorption and Charge Transport Properties
Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol
Complexes of Ionized Dipeptides of Glycyl-L-Glutamic Acid and Alanyl-L-Tyrosine with Nucleic Bases of the Pyrimidine Series
Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO)
Comprehensive computational insights on the conformations, electronic properties and binding mechanism of mescaline
Comprehensive study of Fenton reaction efficiency on textile wastewater treatment from dye solution to real effluent with emphasis on f*ckui function analysis
Comprehensive understanding of co-producing fermentable sugar, furfural, and xylo-oligosaccharides through the pretreatment with CTAB-based deep eutectic solvent
Computational analysis of anti-cancer drug hydroxyurea adsorption on nanocages of gold, silver and copper-SERS and DFT assessment
Computational And Experimental Studies On Methylene Blue Dye For Sunlight-Driven Photodegradation.png
Computational Comparative Study of the Binding of Americium with N-Donor Ligands
Computational design and preparation of water-compatible noncovalent imprinted microspheres
Computational Design of a Novel Dithranol–Salicylic Acid Antipsoriatic Prodrug for Esterase-Activated Topical Drug Delivery
Computational design of high affinity MIP-based biosensors for selective recognition of renal failure biomarkers
Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal
Computational exploration of nonlinear optical properties in supramolecular naphthalene diimides and nucleotide complexes
Computational insight into the spectroscopic and molecular docking analysis of estrogen receptor with ligand 2,3-dimethyl-N[2-(hydroxy)benzylidene] aniline
Computational Insights into Basicity in the Nanospace of Porous Crystalline Materials
Computational Insights into the Photoinduced Dimeric Gold-Catalyzed Divergent Dechloroalkylation of gem-Dichloroalkanes with Alkenes
COMPUTATIONAL INSIGHTS INTO THE SPONTANEITY OF EPOXIDE FORMATION FROM HALOHYDRINS AND OTHER MECHANISTIC DETAILS OF WILLIAMSON’S ETHER SYNTHESIS
Computational Insights into the Zeolite-Supported Gold Nanocluster-Catalyzed Ethanol Dehydrogenation to Acetaldehyde
Computational investigation of amide derivative as potential anti-carbapenem-resistant Pseudomonas aeruginosa
Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage
Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach
Computational investigation of thallium interactions with functionalized multi-walled carbon nanotubes for electrochemical sensing applications
Computational investigation on the molecular structure and chemical reactivity of a traditional Chinese medicine extract MK-1 molecule
Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour
Computational modeling of oligothiophenes-based donor molecules to boost optoelectronic attributes of organic solar cells
Computational Modeling Oriented Substructure Splicing Application in the Identification of Thiazolidine Derivatives as Potential Low Honeybee Toxic Neonicotinoids
Computational probing of tavaborole-graphene oxide dual therapeutic agent against the onychomycosis fungal infections
Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases
Computational study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of chrysogine
Computational study on CO2 absorption mechanism and structure–activity relationship of biphasic solvent
Computational study on the characteristics of the complexes resulting from the interaction of carbonyl selenide and hypohalous acids
Computational study on the reaction mechanism of phosphine-catalyzed hydroboration of propiolonitriles
Computational tools to study non-covalent interactions and confinement effects in chemical systems
Computational understanding of the structural characteristics of Sm-based endohedral metallofullerenes
Computer-aided design of organic amine solvents for carbon capture based on reaction kinetics
Concerning for the solvent-polarity-dependent conformational equilibrium and ESIPT mechanism in Pz3HC system
Conductivity and Breakdown Properties of Epoxy Resin for HVDC Bushing by Multifunctional Modifier
Conductivity and interaction mechanism of polydopamine-graphene oxide-A combined experimental and density functional theory investigation
Configuration-mediated excited-state energy dissipation in metal-bridged dimeric D-A fluorophores for enhanced photothermal therapy
Confinement effects of mandrel degradation in ICF target fabrication
Conformation-Associated C···dz2-PtII Tetrel Bonding-The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand
Constructing a high-performance nitrogen-doped three-dimensional framework graphene material for efficient capacitive deionization
Constructing Ether-Rich and Carboxylate Hydrogen Bonding Sites in Protic Ionic Liquids for Efficient and Simultaneous Membrane Separation of H2S and CO2 from CH4
Constructing interface chemical coupling S-scheme heterojunction MoO3-x@PPy for enhancing photocatalytic oxidative desulfurization performance
Constructing Multiresonance Thermally Activated Delayed Fluorescence Emitters for Organic LEDs-A Computational Investigation
Construction and Properties of O-W Liquid Crystal Nanoemulsion
Construction and regulation of high active sites in montmorillonite composite catalyst for the removal of ofloxacin via persulfate activation
Construction of a food waste biochar model and determination of contaminant adsorption sites
Construction of DBU-Based Poly(ionic liquid)s for the Conversion of CO2, Glycerol, and Propylene Oxide into Glycerol Carbonate
Construction of Weakly Hybridized Excited State Using Donor-π-Acceptor Structure and Applications
Content loaded within last 14 days Unveiling the Behavior of Perfluoro (2-Ethoxyethane) Sulfonic Acid Potassium (PESK) in Water-Gas System.jpg
Control list of high-priority chemicals based on 5-HT-RI functionality and the human health interference effects selective CNN-GRU deep learning model
Controlled Construction of a N-Doped Carbon Nanotube Network Endows Carbon Felt with Superior Performances for High-Rate Vanadium Flow Batteries
Controlled lattice deformation for high-mobility two-dimensional MoTe2 growth
Controlled Synthesis of Preferential Facet-Exposed Fe-MOFs for Ultrasensitive Detection of Peroxides
Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene
Controlling the molecular orbital overlap of pyrrolo[1,2-α]quinoxaline-based D-π-A materials via change structural rigidity of donor unit
Cooperative supramolecular polymerization of styrylpyrenes for color-dependent circularly polarized luminescence and photocycloaddition
Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH3CN CH3NC···HX Trimers (ZY = H2O, H2S, HF, HCl, HBr, NH3, and H2CO; HX = HF, HCl, and HBr)
Core-Packing-Related Vibrational Properties of Thiol-Protected Gold Nanoclusters and Their Excited-State Behavior
Corrosion inhibition mechanisms of triazole derivatives on copper chemical mechanical polishing-Combined experiment and DFT study
Coulombic or electrostatic-Determination of the effects of substitution on the structures of 2-, 3-, and 4-picolylamine using Fourier transform microwave spectroscopy
Coumarin based glyoxylate photoinitiators for free radical and cationic Photopolymerizations with UV–Visible LED irradiation
Coupling Interaction of Baclofen with Ninhydrin in Aqueous Acidic Medium
Covalent triazine reducing the defects by coordination roles and inhibiting I? migration by anion-π interaction for efficient perovskite solar cell
Covalently-Bonded Diaphite Nanoplatelet with Engineered Electronic Properties of Diamond
Crosslinked solubilizer enables nitrate-enriched carbonate polymer electrolytes for stable, high-voltage lithium metal batteries
Crown aldoxime ethers-their synthesis, structure, acid-catalyzed photo-induced isomerization and adjustable guest binding
Crystal Growth, Intermolecular Noncovalent Interactions, and Photoluminescence Properties of Halogenated Phthalic Anhydride-Based Organic Charge Transfer Cocrystals
Crystal Packing of Planar Organic Azide Molecules
Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex
Crystal Structure and Polymorphism of Poly(butylene-trans-1,4-cyclohexane dicarboxylate)
Crystal Structure, Hirshfeld analysis and Computational study on tin (IV) complex-Insights from Synthesis, Spectroscopic, Anticancer activity and Molecular docking studies
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes
Crystal structures reveal that the sterically hindered pivaloyl-cisProlyl amide bond is energetically frustrated
Crystallographic and Computational Study of 4'-(Isoquinolin-5-yl)-2,2' 6',2''-terpyridine and the Comparison with Its Structural Isomer
Crystallographic and Theoretical Analysis of a Spirohydantoin Derivative-3-(4-tert-Butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione
Cu(ii) complexes with a salicylaldehyde derivative and α-diimines as co-ligands
Cyclization Reactions of 1,5-Diynes Mechanisms and the Role of the Central Linker
Cyclodextrin-boosted photocatalytic oxidation for efficient bisphenol A removal
Cyclometalatedgold(III)-hydride under oriented external electric fields-a new strategy to modulate its reactivity
Cysteine Catalyzed Pictet-Spengler Reaction-a Convenient and Mild Method for Synthesis of Spiroindolones
Cytotoxic and Antibacterial Meroterpenoids Isolated from the Marine-Derived Fungus Talaromyces sp. M27416
D4h H?K4H4- A Planar Tetracoordinate Hydrogen Global Minimum
Database-aided ultrahigh-performance liquid chromatography Q-Exactive-Orbitrap tandem mass spectrometry putatively identifies 16 unexpected compounds
DC Surface Flashover Performance of Epoxy Composites in C5F10O-CO2 Eco-Friendly Gas
DC Surface Flashover Performance of Epoxy Composites in C5F10OCO2 Eco-Friendly Gas
Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials
Deciphering the Luminescence Mechanism-Investigating ESIPT-Attributed HPI2C Molecule with Coupled Thermally activated delayed Fluorescence and Phosphorescence properties
Deciphering the Origin of Regioselectivity in Ru(II)-Catalyzed C–H Annulation of N-Chlorobenzamides with 1,3-Diynes
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction
Decreasing the Molecular Polarity of Naphthalimide by a π-Bridge Strategy as Cathode Interlayers to Enable High-Efficient Electron Transfer in Organic Solar Cells
Deep-learning-assisted photovoltaic performance prediction of sensitizers in dye-sensitized solar cells
Degradation differences in N-ethylperfluorooctane sulfonamidoacetic acid by vacuum ultraviolet (VUV) peroxydisulfate and VUV sulfite
Degradation of Di (2-ethylhexyl) Phthalic Acid Plasticizer in Baijiu by a Foam Titanium Flow Reactor Attached with Hairpin-like Structured Peptide Enzyme Mimics
Degradation of quinolone antibiotics by freeze activated periodate-effect of the number of fluorine substituents and DFT calculations
Degradation of roxarsone and simultaneous immobilization of inorganic arsenic by L-cys modified FeMnNi-LDH activated persulfate system
Delineating conformation control in the room temperature phosphorescence and thermally activated delayed fluorescence behaviors
Demonstration of π–π Stacking at Interfaces-Synthesis of an Indole-Modified Monodisperse Silica Microsphere SiO2@IN
Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
Density Functional Theory Calculations, Vibrational Spectral Analysis and Topological Analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with Docking Studies
Density functional theory study of the adsorption of NO on CunX (n?=?2–8; X?=?Cu, K) clusters
Density Functional Theory Study of the Mechanism of Ni-Catalyzed Carboxylation of Aryl C(sp2)–S Bonds with CO2
Density, viscosity, excess property and intermolecular interaction visualisation studies of trans-1,2-diaminocyclohexane+water mixture
Deprotonated sulfamic acid and its hom*odimers-Does sulfamic acid adopt zwitterion during cluster growth
Design and Applications of Cyclopropenium Chalcogen Dihalides in Catalysis via C(sp3)–H···X Interactions
Design and Preparation of Multicolor Long-Lifetime Fluorescent Material Based on Charge-Separated States
Design and synthesis of SO3H-based ionic liquids for direct catalytic conversion of straw to levulinic acid
Design of Dual-Functional Protic Porous Ionic Liquids for Boosting Selective Extractive Desulfurization
Design of High-Performance Inorganic–Organic Hybrid Nonlinear Optical Materials Using Superhalogen Al13 and Dianhydrides
Design of Highly Efficient Electronic Energy Transfer in Functionalized Quantum Dots Drived Specifically by Ethylenediamine
Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications
Design of molecularly imprinted polymers (MIP) using computational methods-A review of strategies and approaches
Design of piezoelectric organic cage salts for energy harvesting
Design of recoverable biochar-alginate gel and its removal performance for Pb(II) in water-Simulation and experiment
Design, Synthesis, and Antimicrobial Evaluation of Novel Sulfonamide Modified with Azoles
Design, Synthesis, and Biological Evaluation of Novel EGFR PROTACs Targeting C797S Mutation
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application-DFT and TD-DFT study
Designing and synthesizing functional recognition ligands-regulation affinity of soft S atom towards Au(I) ion in thiosulfate solution
Designing dendrite resistive poly (ether-ether-ketone) modified multifunctional Celgard separator for lithium metal batteries
Designing External Pores of Aluminum Oxo Polyhedrons for Efficient Iodine Capture
Designing small molecule hole transport materials for high hole mobility by core structure substitution
Designing Thermally Activated Delayed Fluorescence Emitters with Through-Space Charge Transfer
Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A2–D–A1–D–A2-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells
Detailed study of safranin-O adsorption on sepiolite clay-kinetics, thermodynamics, isotherms and theoretical calculations for optimal water treatment efficiency
Detection mechanism of glutathione by off–on fluorescent probe based on excited state intramolecular proton transfer
Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials
Detection of paracetamol by a montmorillonite-modified carbon paste sensor
Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters
Development and application of a new deep eutectic solvent based magnetic metal–organic framework adsorbent for the detection of fluorotelomer alcohols in edible oils
Development and evaluation of a pH-responsive Mimosa pudica seed mucilage β- cyclodextrin-co-poly(methacrylate) hydrogel for controlled drug delivery
DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage-Part 2
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be Ca-O)12 and Ag doped nanocages
DFT and AIMD Insights into Heterogeneous Dissociation of 2-Chlorothiophenol on CuO(111) Surface-Impact of H2O and OH
DFT and EPR study of spin-assisted processes in poly(3-alkylthiophene) oligomers and their composites
DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras
DFT and TD-DFT study of substituent effects on structure, spectroscopic and photoelectric characteristics of D-A dyes for solar cells
DFT Calculations Rationalize Unconventional Regioselectivity in PdII-Catalyzed Defluorinative Alkylation of gem-Difluorocyclopropanes with Hydrazones
DFT Exploration of Metal Ion–Ligand Binding-Toward Rational Design of Chelating Agent in Semiconductor Manufacturing
DFT Insight into a Strain-Release Mechanism in Bicyclo[1.1.0]butanes via Concerted Activation of Central and Lateral C–C Bonds with Rh(III) Catalysis
DFT Insights into FEBID Stability Condensed Study of Gold(I) Complexes with Phosphine Ligands
DFT Insights into the Effect of Metal Substitution on the Catalytic Activity of Molybdenum-Based Heteropoly Acid in the Oxidation of Methacrolein to Methacrylic Acid
DFT investigation of M2F superalkali doped Dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response
DFT investigation of Pt-doped CTF-1 covalent triazine frameworks for adsorption and sensing of SF6 decomposition products
DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5-d]pyridazine based energetic materials
DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide
DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene
DFT Investigations of Phenyldithiafulvene Dimers at Di?erent Oxidation States
DFT Predirected Molecular Engineering Design of Donor-Acceptor Structured g-C3N4 for Efficient Photocatalytic Tetracycline Abatement
DFT Research on Glucose Adsorption and Detection Using Edge-Passivated Graphene
DFT Struggles to Predict the Energy Landscape for Iron Pyridine Diimine-Catalyzed [2 + 2] Cycloaddition of Alkenes
DFT Study of Rhodium-Catalyzed Transformation of Silacyclobutane with Alkyne or H2O-Si?Cl Bond Reductive Elimination vs Alkyne Insertion
DFT Study on Mechanism of Ni–Al Bimetallic-Catalyzed C–H Cyclization to Construct Tricyclic Imidazoles
DFT-based study of liquid-phase Beckmann rearrangement mechanism of cyclohexanone oxime
DFT-D3 and TD-DFT studies on the sensor performance of the functionalized carbon quantum dots for curcumin
DFT-guided sustainable extractive fermentation and partial purification of fibrinolytic protease from agro-industrial waste
Dibutylamide hydrophobic deep eutectic solvent used for selective extraction of Au(III) from hydrochloric acid medium
Dichotomy of π-stacking-directing noncovalent forces in organic–inorganic planar assemblies
Different mobile counter ion types of magnetic ion-exchange resin coupling with ozonation treatment of the organic matter
Differently structural Cu(II) and Ni(II) complexes of a nonsymmetrical tetradentate half-salamo like N3O-donor ligand
Diphenolic acid-furfurylamine-based, semi-biopolyamide-cyclophosphazene covalent composite
Direct Determination of Absolute Radical Quantum Yields in Hydroxyl and Sulfate Radical-Based Treatment Processes
Direct determination of high-concentration As(III) by UV high-reference differential absorption spectroscopy for cleaner As(III) removal promotion via sulfurization
Direct Observation of Twin van der Waals Molecular Chains
Discovering the Anti-diabetic Potential of Thiosemicarbazone Derivatives-In Vitro α-glucosidase, α-amylase Inhibitory Activities with Molecular Docking and DFT Investigations
Discovery of Antibacterial Compounds against Xanthom*onas citri subsp. citri from a Marine Fungus Aspergillus terreus SCSIO 41202 and the Mode of Action
Discovery of biomimetic iron-catalyzed mechanism for Csingle bondH amination of alkylamine compounds and mechanism-guided design
Discovery of High-energy Nitro-azolo-pyridine Compounds with High-throughput Computation and Machine Learning
Discovery of lupus nephritis targeted inhibitors based on De novo molecular design
Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy
Discovery of potential anti- Staphylococcus aureus natural products and their mechanistic studies using machine learning and molecular dynamic simulations
Dispersion-driven formation of chiral twisted PAH double helices
Dissolution behavior and thermodynamic study of N-ethyl-2,2-diisopropylbutylamide in fourteen mono solvents by experiments and molecular simulation
Distinguishing the Responsive Mechanisms of Fluorescent Probes to Hydrogen Peroxide, Protein, and DNA-RNA
Does the radical GPRI strongly depend on the population scheme？ A comparative study to predict radical attack on unsaturated molecules
Donor effect on the B?←?N dative bond directed dye sensitized solar cell application
Donor-Acceptor characteristic g-C3N4 hollow nanospheres heterojunctions for efficient photocatalytic uranium reduction
Donor–Acceptor Conjugated Porphyrin-Based Polymer for Excellent Hydrogen Evolution Reaction
Donor–π–acceptor conjugated microporous polymers for photocatalytic organic conversion with photogenerated carrier separation ability by an embedded electric field along the molecular chain
Doped Cu0 and sulfidation induced transition from R-O? to ?OH in peracetic acid activation by sulfidated nano zero-valent iron-copper
Doping heteroatoms to form multiple hydrogen bond sites for enhanced interfacial reconstruction and separations
Droplet coalescence in coupled shear and electric fields-A molecular dynamics study
Dual Stabilization of a Tri-Metallofullerene Radical Er3@C80
Dual-bioinspired and ultra-flexible photothermal eutectogels for highly efficient passive anti-freezing
Dual-Mode Separation and SERS Detection of Carbaryl with PA-6 AuNRs@ZIF-8 Films
Dual-proton Conductor for Fuel Cells with Flexible Operational Temperature
Dual-Valence Characteristics of Be11 Tin Lead-like Superatom
Dynamically or Kinetically Controlled？ Computational Study of the Mechanisms of Electrophilic Aminoalkenylation of Heteroaromatics with Keteniminium Ions
Earth Mover’s Charge Transfer Distance-A General and Robust Approach for Describing Excited State Locality
Easy but Efficient-Facile Approach to Molecule with Theoretically Justified Donor–Acceptor Structure for Effective Photothermal Conversion
Effect of a single methyl substituent on the electronic structure of cobaltocene studied by computationally assisted MATI spectroscopy
Effect of B-N substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems
Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells
Effect of boron halogenation on dihydrogen bonds-A quantum mechanical approach
Effect of Calcium and Phosphorus on Ammonium and Nitrate Nitrogen Adsorption onto Iron (Hydr)oxides Surfaces
Effect of different defects on the competitive adsorption of formaldehyde and water on the surface of carbon materials
Effect of different substituted groups on excited state intramolecular proton transfer of BOHMB
Effect of external electric fields on the ESDPT process and photophysical properties of 1,8-dihydroxy-2-naphthaldehyde
Effect of Ionic Groups on the Morphology and Transport Properties of a Novel Perfluorinated Ionomer Containing Sulfonic and Phosphonic Acid Groups
Effect of nickel-based catalysts with nanolamellar structure on catalytic hydrogenation of pyrene
Effect of protonation and deprotonation on oxygen-containing groups functionalized graphene for boron adsorption removal
Effect of Pt clusters on hydrogen adsorption behaviors of cup-stacked carbon nanotubes
Effect of Si on the structure and oxidation behavior of Cr-Si coatings on Zry-4 under high temperature steam environment
Effect of solvent on the initiation mechanism of living anionic polymerization of styrene-A computational study
Effect of substituents on the performance of N-carbazolyl double benzylidene ketones in visible-NIR light one-two-photon polymerization
Effect of surface functional groups of polystyrene micro-nano plastics on the release of NOM from flocs during the aging process
Effect of terahertz waves on the aggregation behavior of neurotransmitters
Effect of terminal donors on the structures and photophysical properties of D–A-π-D small fluorophores
Effect of the anionic counterpart of amino acid based Ionic liquids upon efficient CO2 Capture
Effect of Thermally Reversible Conformers on Delayed Fluorescence and Temperature Sensing
Effect of water content on the hom*ogeneous catalytic process of N-vinyl pyrrolidone synthesis from acetylene
Effective electro-removal of glyphosate and glufosinate from aqueous solutions via capacitive deionization
Effective Extraction of Keratin from Human Hair under Mild Conditions Using DES Based on Choline Chloride and Ethanolamine
Effects of a Larger N-Heterocyclic Ring in Rofecoxib Analogues on AIE Activity and Multifunctional Applications
Effects of atomic electronegativity of halogen on excited state reactional behaviors for 4-chloro-2-[1-(4-methoxy-phenyl)-4,5-diphenyl-1H-imidazol-2-yl]-phenol compound
Effects of Chalcogen Atoms on Excited-State Double-Proton Transfer Behavior for 3,6-bis(4,5-Dihydroxyoxazo-2-yl)benzene-1,2-diol Derivatives
Effects of modifications of the heteroatoms on fine-tuning the photophysical proprieties of A-π-D-π-A small molecules for photovoltaic applications
Effects of oxygen family elements on electron-withdrawing nitryl-substituted 2-(2’-hydroxyphenyl)benzazole derivatives
Effects of substituted chalcogen atoms on excited state reaction for 1-(benzo[d]thiazol-2-yl)-6-substituted-naphthalen-2-ol derivatives
Effects of substitution and conjugation on photophysical properties of ESIPT-based fluorophores with the core of 4-aminophthalimide
Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ
Efficient and safe coumarin-carbazole-based oxime esters for one two-photon polymerization of LEDs-NIR light
Efficient and Selective Construction of 42 1 Metalla-links Using Weak C-H···Halogen Interactions
Efficient degradation of lignin by chlorine dioxide and preparation of high purity pulp fiber
Efficient degradation of organic pollutants with sodium percarbonate by activation with CuFeS2 prepared from precursors of different valence states
Efficient degradation of propranolol with electrochemically activated peracetic acid process
Efficient Dimerization of Perfluoroolefin Catalyzed by Strong Nucleophilic Bifunctional Ionic Liquid
Efficient Extraction and Mechanism Analysis of Different Polarity Phytochemicals from Rosa roxburghii by a Green CO2-Responsive Switchable Solvent Combined with Ultrasound
Efficient extraction of Au(Ⅲ) by a piperidine-based ionic liquid and exploration of the mechanism driving force
Efficient extraction performance and mechanisms of Cd2+ and Pb2+ in water by novel dicationic ionic liquids
Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production
Efficient nitric oxide capture and reduction on Ni-loaded CHA zeolites
Efficient phenyl phosphate ester extractant synthesis and solvent extraction performance evaluation for transition metals
Efficient photocatalytic nitrogen fixation via oxygen vacancies in Zr-MOFs at ambient conditions
Efficient removal of bisphenol a from water using a novel organic–inorganic hybrid heterojunction
Efficient separation in n-butyl ether production process from computational thermodynamics to process intensification
Efficient Synthesis, Characterization, and DFT Calculation of 4,4’-Azo-1,2,4-triazole
Efficient Wastewater Decontamination Using Magnetic Bentonite-Alginate Beads-A Comprehensive Study of Adsorption Dynamics, Regeneration, and Molecular Interactions
Efficiently activate peracetic acid by FeS2-anchored molybdenum species for the rapid degradation of sulfamethazine
Electric-field-controlled highly regioselective thiocyanation of N-containing heterocycles
Electrically enhanced adsorption efficiency of aluminum nitride nanotube for sulfate ion removal from water
Electrically enhanced non-thermal plasma degrading phenol in water
Electrochemical Dechlorination of Trichloroethylene by Manganese Phthalocyanine Performance and Mechanisms
Electrochemical Multicomponent Cascade Radical Process Enabling Synthesis of Iodomethyl Spiropyrrolidinyl-Oxindoles
Electrochemical Reduction of Perfluorooctanoic Acid (PFOA)-An Experimental and Theoretical Approach
Electron Delocalization in Benzo(thia)oxazolothiazinium Heterocycles and Ability to the π-Hole Tetrel Bond Formation
Electron transfer-mediated synergistic nonlinear optical response in the Agn@C18 (n = 4–6) complexes
Electronic and optical properties of small clusters of methylammonium tin bromide (CH3NH3SnBr3)
Electronic and topological analyses of C–O bonds in carbohydrates and lignin-carbohydrate complexes
Electronic Control of the Position of the Pb Atom on the Surface of B8 Borozene in the PbB8 Cluster
Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives
Electronic state, abundance and microenvironment modulation of Ru nanoclusters within hierarchically porous UiO-66(Ce) for efficient hydrogenation of dicyclopentadiene
Electronic structure and microenvironment modulation of Pd@UiO-66 enhances direct CO esterification to dimethyl carbonate
Electronic structure of a dinuclear ruthenium(II)-2,2’-bipyridine complex
Electronic Structure of Excitons in Hematite Fe2O3
Electronic structures of two-dimensional π-conjugated boroxine covalent organic frameworks
Electron–hole analysis for substituent effects in donor–acceptor conjugated polymers
Electrophile-mediated ionic liquid strategy for transforming inert natural polymers into highly active iodine adsorbents
Element effects in endohedral metal–metal-bonding fullerenes M2@C82 (M = Sc, Y, La, Lu)
Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells
Elucidating the corrosion inhibition mechanisms-A computational and statistical exploration of the molecular structure-efficiency relationship
Elucidating the Crystallization-Caused Phosphorescence Quenching Mechanism to Achieve Efficient Photoactivated Persistent Luminescence for High-Quality Light Printing
Elucidating the mechanism and origin of stereoselectivity in the activation-transformation of an acetic ester catalyzed by an N-heterocyclic carbene
Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids
Elucidating the structural and conformational preferences of bioactive chromone and its monohydrate through advanced rotational spectroscopy
Empowering hydrophobic anticancer drugs by ultrashort peptides-General Co-assembly strategy for improved solubility, targeted efficacy, and clinical application
Enantioselective Construction of Chiral THIQUINOL and Its Derivatives via Chiral Phosphoric Acid Catalysis
Enantioselective construction of Si-stereogenic linear alkenylhydrosilanes via copper-catalyzed hydrosilylation of alkynes
Enantioselective Glutamic Acid Discrimination and Nanobiological Imaging by Chiral Fluorescent Silicon Nanoparticles
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency
Endoplasmic Reticulum-Targeting Quinazolinone-Based Lipophilic Probe for Specific Photoinduced Ferroptosis and Its Induced Lipid Dynamic Regulation
Energy Landscape of Perylenediimide Chromophoric Aggregates
Energy-saving exploration of separation for EG 1,2-BDO binary azeotrope based on energy, environmental and economic analysis
Engineering fully exposed edge-plane sites on carbon-based electrodes for efficient water oxidation
Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach
Engineering Poly(phthalazinone ether sulfone) Dielectric Films for Stable High-Temperature Capacitive Energy Storage
Enhanced Anti-De-Icing Performance on Rough Surfaces Based on The Synergistic Effect of Fluorinated Resin and Embedded Graphene
Enhanced electrochemical degradation of perfluorooctanoic acid by ligand-bridged PtII at Pt anodes
Enhanced mitigation of membrane fouling and degradation of perfluorooctanoic acid in the treatment of natural surface water
Enhanced oxygen evolution reaction and lithium-ion storage performance of MOF-derived NiCo2O4-NiO-Co@graphene composites
Enhanced performance in lithium metal batteries-A dual-layer solid electrolyte interphase strategy via perfluoropolyether derivative additive
Enhanced performance of thermally activated delayed fluorescent light emitting diodes by optimized host polarity
Enhanced Photocatalytic Activity of Surface-Modified TiO2 with Bimetallic AuPd Nanoalloys for Hydrogen Generation
Enhanced reactivity and selective adsorption-Unveiling the potential of metal-decorated graphene membranes for biosensing
Enhanced tetracycline degradation through nonradical processes by modulating the exposure of active sites on the iron nanoconfined catalysts
Enhanced the dehydrocyclization of 1,4-butanediol to γ-butyrolactone via the regulation of interface oxygen vacancies in Cu-MgO-CeO2 catalyst
Enhancement mechanism of muscovite flotation behavior by Pb(II)-Improving foaming property of sodium oleate
Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations
Enhancement of separation performance for ofloxacin enantiomers by a biphasic recognition chiral extraction system
Enhancing CO2 adsorption capacity of hydroxypyridine-based ionic liquids using fluorinated graphene as carrier Material
Enhancing Conjugation Effect to Develop Nitrogen-Rich Energetic Materials with Higher Energy and Stability
Enhancing efficiency and stability of organic solar cells through a simplified four-step synthesis of fully non-fused ring electron acceptor
Enhancing Fast RISC in Hot-Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification
Enhancing Gel Strength and Catalytic Performance of a Nanocomposite Catalyst by Incorporating a Reinforcing Hydrogen-Bonding Component
Enhancing Li+ recovery in brine mining-integrating next-gen emotional AI and explainable ML to predict adsorption energy in crown ether-based hierarchical nanomaterials
Enhancing optoelectronic properties of phosphonic acid based dyes via donor unit variation
Enhancing phosphate and As(V) adsorption through interfacial electron distribution and chemical reactivity modulation in Nd-doped MOFs
Enhancing Reverse Intersystem Crossing of Multiple Resonance Type Thermally Activated Delayed Fluorescence Emitter
Enhancing the Catalytic Efficiency of D-lactonohydrolase through the Synergy of Tunnel Engineering, Evolutionary Analysis, and Force-Field Calculations
Enhancing the reliability of dyes for color filters through TiO2 adsorption
Enhancing the supercapacitive performance of a carbon-based electrode through a balanced strategy for porous structure, graphitization degree and N,B co-doping
Enhancing understanding of anionic surfactant adsorption mechanism and hydrophilic modification of bituminous coal for effective dust suppression
Enhancing Visible Light Catalytic Efficiency through Modulating Electron Cloud Density via Structure-Function Relationship
Enhancing working fluid selection for novel cogeneration systems by integrating predictive modeling-From molecular simulation to process evaluation
Environmental transformation and hazards of decachlorobiphenyl on suspended particles under sunlight irradiation
Equilibrium Solubility and Density Functional Theory Study of Tolfenamic Acid in Several Neat Solvents from 283.15 to 323.15 K
Escalating Control over Excited-State Structural Evolution of N,N′-Diphenyl-dihydrodibenzo[a,c]phenazine through the “Rigid-Flexible Coupled” Macrocyclization
Estudio teórico de interacciones débiles en complejos supramoleculares de Oro(I)
Ethane-selective permeation in mixed matrix membranes containing fluorinated carboxylic acid functionalized metal-organic frameworks
Ethyl fluoroacetate with weak Li+ interaction and high oxidation resistant induced low-temperature and high-voltage graphite LiCoO2 batteries
Evaluating the impact of structural and rotational isomerization, as well as halogenation, on Y18 and Y18-ID small molecule acceptors
Evaluation of Concomitant Halogen and Pnictogen Bonds in Cocrystals of Imines Derived from 2-Nitrobenzaldehyde and 4-Haloaniline
Evaluation of the difference in adsorption of amphetamine-type drugs on deep eutectic solvent-functionalized graphene oxide ZIF-67 composite
Evidence for the formation of (NN)xMN(M=Os and Ru) (x=1-3) complexes
Excellent ratiometric two-photon fluorescent probes for hydrogen sulfide detection based on fluorescence resonance energy transfer mechanism
Excess properties and intermolecular interactions of 2-methoxyethanol + ethylenediamine binary system
Excited-state antioxidant capacity of Flavonoids based on solvent effect-A TD-DFT study
Exclusive Coordination between Melem and Silver(I) Ions-From Irregular Aggregates to Nanofibers to Crystal Cubes
Expanding the Limits of Organic Energetic Materials High-Performance Alliance of 1,3,4-Thiadiazole and Furazan Scaffolds
Experiment and Computational Study on Pd-Catalyzed MIA-Directed Ortho-C-H Alkynlation of Phenylalanine
Experimental and Density Functional Theory Study of Inhibitors on Cobalt Corrosion for Chemical Mechanical Planarization Process
Experimental and mechanism study on the separation of isobutyl alcohol and water azeotrope using hydrophobic deep eutectic solvents
Experimental and Mechanistic Analysis of Chlorinated Volatile Organic Compound Capture by Quaternary Ammonium-Based Deep Eutectic Solvents
Experimental and Mechanistic Investigation of Amide-Based Deep Eutectic Solvents for Quinoline Extraction and Separation from Wash Oil
Experimental and molecular insights on the separation of indole from wash oil by tetraethylammonium-based ionic liquids
Experimental and simulation studies on the simultaneous removal of methanol and water from dimethyl ether crude gas by choline-based deep eutectic solvents
Experimental and theoretical investigation into the design of nickel(II), copper(II), and zinc(II) complexes substituted with pyrazole ligand
Experimental and theoretical investigation of an ionic liquid-based biphasic solvent for post-combustion CO2 Capture
Experimental and theoretical studies of methyl 1-(2-chloroacetyl)-4-hydroxy-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Experimental and theoretical studies of trinuclear Cadmium(II) complex containing pyridine ring
Experimental and Theoretical Studies of ZnO Nanotubes-an Approach to Chemical Physics Characterization of ZnONTs
Experimental and theoretical study of the interaction between SF6-N2 and EPDM A comparative study with SF6
Experimental and theoretical study on supramolecular encapsulation of molnupiravir by Cucurbit[7]uril-A potential formulating agent for COVID-19
Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials
Explicable Machine Learning for Predicting High-Efficiency Lignocellulose Pretreatment Solvents Based on Kamlet–Taft and Polarity Parameters
Exploaration of the Influence of End-capped Structural Modification on Photovoltaic Properties of Selenopheno-thiophene Core based Non-fullerene Chromophores
Exploration of biphenylene nanosheets for metronidazole detection using density functional theory
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations
Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide
Exploration of promising photovoltaic properties of bisisoindigo-based heterocyclic chromophores for organic solar cells
Exploration of semi-carbazone derivatives as promising agents against cholera
Exploration of the mutual effects between cation–π and intramolecular hydrogen bond interactions in the different complexes
Exploring Acceptor Modification in Helicene-Phenylamine-Based Small Molecules for Organic and Perovskite Solar Cells
Exploring Acceptor-Functionalized Perylenes as Hole Transport Materials for Solution Process Organic Light-Emitting Diodes
Exploring Binding Affinity of 1-n-Alkyl-3-Methylimidazolium Chloride with Iron Porphyrin and Electron Uptake Ability of the Ionic Liquid-FeP Complex
Exploring Brilliant Blue FCF Assembly with Beta Cyclodextrin, Characterizations and Applications in Biological Systems
Exploring disordered exciton landscapes in chlorosomes
Exploring high hydrostatic pressure effects on anthocyanin binding to serum albumin and food-derived transferrins
EXPLORING INDUCED SMECTIC PHASES OF HYDROGEN BOND LIQUID CRYSTALS FOR NONLINEAR OPTICAL APPLICATIONS
Exploring ionic liquids for the extraction separation of aromatic hydrocarbons from diesel via multiple interaction analyses coupled with experimental evaluation
Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG DTA, antibacterial and molecular docking investigation
Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TGDTA, antibacterial and molecular docking investigation on 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]
Exploring Non-Covalent Interactions-A Computational Study of Methyl Acetate in Chloroform and Hexafluoroisopropanol
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes-a computational supramolecular study
Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters.jpg
Exploring Product Release from Yeast Cytosine Deaminase with Metadynamics
Exploring Pyrimidine-Based azo Dyes-Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, hom*o-LUMO, ELF, LOL and NCI-RDG analysis
Exploring Si‐Centered Phthalocyanine as a single atom catalyst for N2O reduction
Exploring steric and electronic effects in tailoring lithium-ion solvation using engineered ether solvents through molecular dynamics simulations
Exploring the antiviral potency of γ-FP and PA compounds-Electronic characterization, non-covalent interaction analysis and docking profiling
Exploring the aqueous solubility and intermolecular interactions of diclofenac Diethylammonium
Exploring the Binding Characteristics of Phosphom*olybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations
Exploring the co-activity of FDA approved drug gemcitabine and docetaxel for enhanced anti-breast cancer activity
Exploring the Correlation between Azido-Tetrazolo Tautomerizations and Isomer Structures Electron Density of Bonding N Atoms and N–N Bond Polarity
Exploring the dual capabilities of BNQDs-a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers
Exploring the Effects of Se Basicity on a Te···Se Interaction Supported by a Rigid Indazolium Backbone
Exploring the impact of tailored π-linkers on perovskite solar cell efficiency-a computational study in triphenylamine-based hole transport material design
Exploring the influence of bis-phosphine ligands on lanthanide complexes-A DFT study
Exploring the mechanism of photoinduced charge transfer based on a dspirobifluorene- decorated donor under an external electric field
Exploring the potential of end-capping acceptor engineering on indolo[3,2-b]indole-based small molecules for efficient organic and perovskite solar cells
Exploring the Potential of Hydrophobic Deep Eutectic Solvents for Bioethanol Separation using DFT and COSMO-RS Model
Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing-A computational study
Exploring the stability and induced current of rare earth doped tin cluster MSn16- (M = Sc, Y, La)
Exploring the Structural Attributes of Yoda1 for the Development of New-Generation Piezo1 Agonist Yaddle1 as a Vaccine Adjuvant Targeting Optimal T Cell Activation
Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission
Exposed Facets and Surface Properties of Highly Explosive RDX Studied by the Crystal-Face-Indexing Method and Theoretical Calculations
Exposure estimation and neurotoxicity inhibition of dioxins in sensitive populations near domestic waste incineration plant through adverse outcome pathway
Extended Π-Conjugation Toward Efficient Orange Purely Organic Phosphorescence OLEDs
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
Extension and Fusion of Cyclic Polyantimony Units
Extensive optical and DFT studies on novel AIE active fluorescent sensor for Colorimetric and fluorometric detection of nitrobenzene in Solid
External Electric Field Driven Electronic Structures-Tunable Nonlinear Optical Properties in Helical Bilayer Nanographenes
Fabrication and characterization of a novel multilayer heterojunction Si3N4-PbO2 nanocomposite electrode and its application on electrocatalysis degradation of sulfathiazole
Fabrication of immobilized lipases from Candida rugosa on hierarchical mesoporous silica for enzymatic enrichment of ω-3 polyunsaturated fatty acids by selective hydrolysis
Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses
Face-to-face π-π interactions and electron communication boosting efficient reverse intersystem crossing in through-space charge transfer molecules
Facile synthesis of DES-based functionalized Polyaniline@Fe3O4 magnetic microspheres for continuous and efficient dye removal
Fascinating inclusion of metal–organic complex moieties in dinuclear Mn(II) and Zn(II) compounds involving pyridinedicarboxylates and phenanthroline
Favored CH-π interaction between enzymatically modified high amylose starch and resveratrol improves digestion resistance
Fermentation-inspired macroporous and tough gelatin-sodium alginate hydrogel for accelerated infected wound healing
Fe????????+?? Encompassing Planar Tetracoordinate Iron-Structure and Bonding Patterns
First-Principle Characterization of Structural, Electronic, and Optical Properties of Tin-Halide Monomers
First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy
First-principles study of laser absorption characteristics of five typical explosives
First-principles study of penta-CN2 quantum dots for efficient Hydrogen Evolution Reaction
First-principles study on the modulation mechanism of solvent effect on the fluorescence emission of carbon dots
Fluorescence emission mechanism for the π-conjugated zwitterion 2,4-Bisimidazolylphenol base on ESIPT
Fluorescence enhancement mechanism of new 4-Cyanobiphenyl-based schiff base probe by coordination interaction with cadmium ion
Fluorescent response mechanism based on ESIPT and TICT of novel probe H2QJI-A TD-DFT investigation
Fluorine doping induced fluorescence emission redshift of CDs
Fluorine-Doped g-C3N5 Quantum Dots for Detection of Heavy Metal Ions
Force field benchmark of asphalt materials-Density, viscosity, glass transition temperature, diffusion coefficient
Formation and Oxidation of Imidazole in Tropospheric Aqueous-Phase Chemistry A Computational Study
Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms
Formation of Sulfur Species from Thiophene Decomposition and the Impact of Alkali Metal Ions-A Density Functional Theory Study
Formation of Sulfur Species from Thiophene Decomposition and the Impact of Alkali Metal Ions
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates
Free-standing cubic gauche nitrogen stable at 760 K under ambient pressure
Full-Color Electrochromics with Donor-Gradient Architectures for Chameleon-Like Adaptive Camouflage
Full-Color-Tunable and pH-Responsive Ultralong Afterglow Based on a Single Polymeric Phosphor with Triple-Mode Delayed Emission
Functional Absorption to Overcome Capture Limitations of NO2 in Sulfite Solutions
Functional Copolymer Derived Self-Adapting LiF-Rich Interphase Toward Deep Cycling Lithium Metal Batteries
Fundamental investigation of micro-nano cellulose and lignin interaction for transparent paper
Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione-Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations
Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide hom*oleptic Complex
Gallic acid improves color quality and stability of red wine via physico-chemical interaction and chemical transformation as revealed by thermodynamics
Geminal Dicationic Ionic Liquids (GDILs) and Their Adsorption on Graphene Nanoflakes
General corrosion endowed by electrolyte engineering enhancing Lithium-Mediated nitrogen fixation
Generalized kekulenes and clarenes as novel families of cycloarenes-structures, stability, and spectroscopic properties
Generation of holes from intra-valence band for enhanced oxidation potentials under visible light
Geometrical factor, bond order analysis, vibrational energies, electronic properties (gas and solvent phases), topological and molecular docking analysis on Ipriflavone-osteoporosis diseases
Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine
GeSe nanoclusters as potential drug delivery agent for anti-cancer drugs-First-principles study
Global minimum and a heap of low-lying isomers with planar tetracoordinate carbon in the CAl3MgH2? system
Glycosidic bond protection of cellulose during solvent dissolution by coordination interaction competition strategy
Gold nanocluster aggregates-phenol derivative system constructed by van der Waals for ratiometric fluorescence detection of dopamine, norepinephrine, and resorcinol
Green moisture-electric generator based on supramolecular hydrogel with tens of milliamp electricity toward practical applications
Grid-A Python library for molecular integration, interpolation, differentiation, and more
Group 13 Five- and Six-Membered Rings with Rare 2π Aromaticity
Group 15 Element (As, Sb, Bi)-Substituted Bibenzofurans with Noncovalent Conformational Locks for Enhanced Planarity
Guest-Induced Thermally Activated Delayed Fluorescence Organic Supramolcular Macrocycle Scintillators for High-Resolution X-Ray Imaging
H2O2 decomposition on X12Y12 (X = B, Al, Ga and Y = N, P) nanocage catalysts
Halogen Bond Catalysis on the [4+2] Cycloaddition Reaction of 2-Vinylindoles-Catalytic Modes and Stereoselectivity
Halogen Bond-Assisted Supramolecular Dimerization of Pyridinium-Fused 1,2,4-Selenadiazoles via Four-Center Se2N2 Chalcogen Bonding
Harnessing the duality of bases toward controlled color and fluorescence
Hemicellulose Pyrolysis Mechanism and Kinetics of Functionalized Xylopyranose
Hetero-trimetallic complexes comprising bridging boryl and borylene ligands-an experimental and theoretical study
Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors)
Hierarchical porous carbon nanofibers embedded with one-dimensional conjugated metal?organic framework anodes for ammonium-ion hybrid supercapacitors
Hierarchical Self-Assembly Molecular Building Blocks as Intelligent Nanoplatforms for Ovarian Cancer Theranostics
High barrier polyesters based on 2,5-furandicarboxylic acid and disulfide bond-Smart degradation induced by low concentrations of redox reagent
High Coordination Numbers of Actinides (An) in AnC13 + Rings (An = Th and U)
High-Density Energetic Materials with Low Mechanical Sensitivity and Twinning Derived from Nitroimidazole Fused Ring
High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties
High-Throughput Screening of Dual Atom Catalysts for Oxygen Reduction and Evolution Reactions and Rechargeable Zinc-air Battery
High-Voltage Recyclable Organic Cathode Enabled by Heteroatomic Substitution for Aqueous Zinc-Ion Batteries
Highly efficient adsorption of ciprofloxacin from aqueous solutions by waste cation exchange resin-based activated carbons
Highly efficient capture of CO2 through the synergy of intramolecular amines within piperazine-derived alcoholamines
Highly Efficient Circularly Polarized Near-infrared Phosphorescence in Both Solution and Aggregate
Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study
Highly efficient lithium extraction from magnesium-rich brines with ionic liquid-based collaborative extractants
Highly efficient separation of phenol with tetraethylammonium chloride-based deep eutectic solvents
Highly enantioselective carbene-catalyzed δ-lactonization via radical relay cross-coupling
Highly Luminescent Eu3+-Incorporated Zr-MOFs as Fluorescence Sensors for Detection of Hazardous Organic Compounds in Water and Fruit Samples
Highly planar pseudocapacitive semiconducting polymer electrodes toward symmetric supercapacitors with a wide range of operating potentials
Highly Reversible Zinc Anode Enabled by Composite Tailored Polyimide Separator
Highly Selective Ionic Gel-Based Gas Sensor for Halogenated Volatile Organic Compound Detection
Highly Stable Silicon Anode Enabled by a Water-Soluble Tannic Acid Functionalized Dual-Network Binder
HIO3–HIO2-Driven Three-Component Nucleation Screening Model and Cluster Formation Mechanism
Hole interactions of aerogen oxides with Lewis bases-an insight into σ-hole and lone-pair-hole interactions
Hole-Transporting Materials with Rational Combination of Pyridine and Dibenzo[a,c]phenazine as Electron Acceptor for Dopant-Free Perovskite Solar Cells
How Do Quantum Chemical Descriptors Shape the Hydrogen Atom Abstraction Reactivity in Cupric-superoxo Species
Hydrate aggregation in oil-gas pipelines-Unraveling the dual role of asphalt and water
Hydrazine and its Derivatives-Role on Nitrogen Dioxide Hydrolysis and Ensuing Nucleation in the Atmosphere
Hydroboration Reduction of CO2 Catalyzed by a Doubly Reduced Arylborane-DFT Insight into Double Active-Site and CO2 Self-Promoting
Hydrogen bonding and Hirshfeld surface analysis of gallic acid and its monohydrate based on terahertz spectroscopy
Hydrogen Bonding, Electron Transfer and Orbital Interactions between RDX and Al3O3?
Hydrogen Storage Efficiency of the Ag (I)Au (I) Decorated Five-Member Aromatic Heterocyclic (AH) Compounds
Hydrogen transfer reaction to imines with 2-propanol catalyzed by ruthenium (II) complexes containing nitrogen-phosphorus (NPN) ligands. Experimental and computational studies
Hydrogen-bonding and π-π interaction promoted solution-processable covalent organic frameworks
Hydrophobic deep eutectic solvents-lipase synergistically catalyze the synthesis of Vitamin E succinate via hydrogen bonds
Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies
Identification of FTY720 and COH29 as novel topoisomerase I catalytic inhibitors by experimental and computational studies
Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity
Impact of Confinement and Zwitterionic Ligand Chemistry on Ion–Ion Selectivity of Functionalized Nanopores
Impact of end-capped engineering on the optoelectronic characteristics of pyrene-based non-fullerene acceptors for organic photovoltaics
Impact of functional groups in spacer cations on the properties of PEA-based 2D monolayer halide perovskites
Impact of Halogen Bonds on Protein–Peptide Binding and Protein Structural Stability Revealed by Computational Approaches
Impact of hom*ocyclic and Heterocyclic Rings of Chalcones on Charge Transfer Behaviour-A Nonlinear Optical Study
Impact of Molecular Orientations on the Energy Levels of A-D-A Acceptors
Impact of the position of nitrogen atom on the liquid crystal, optical and multi-stimuli response behaviors of rod-like mesogens containing multiple functional building blocks
Impact of the terminal fluorination of bisthienylethene-based liquid crystals on the self-assembly and mechanochromic behaviors
Importance of π-π interactions in the solid state structures of two cobalt complexes derived from N,O donor reduced Schiff base ligands
Important role of carbon doping in photocatalytic peroxymonosulfate activation of carbon nitride for efficient 4-Chlorophenol degradation
Improved Dyeing Performance of Blue Disperse Dyes with N-Acetoxyethyl Groups in D5 Non-aqueous Media System
Improvement of the selectivity of a molecularly imprinted polymer-based potentiometric sensor by using a specific functional monomer
Improvement of Thermal Stability and Sensitivity of Furazan-Furoxan via Ring Closure Generation of Vicinal Amino-Nitro Structure
Improving the sublimation stability of ligustrazine with gallic acid by forming pharmaceutical cocrystal based on the Etter's rules
In silico analyses of solvent effects, toxicity, NBO, hom*o-lumo and hole-electron transfer of 7-hydroxy-2-nitrofluoranthene
In silico analysis of the action of saturated, monounsaturated, and polyunsaturated fatty acids against Echinococcus granulosus fatty-acid-binding protein 1
In Silico Design and Characterization of a New Molecular Electride
In Silico Investigation of the Mechanism of Disulfide Bond Dissociation by New Frustrated Lewis Pairs
In situ observation of a stepwise [2 + 2] photocycloaddition process using fluorescence spectroscopy
In Situ Solid-State DETFPi-PDOL Electrolyte and Its Impact on the Interfaces and Performance of NCM811Li Batteries
Influence and inerting mechanism of inert gas atmospheres on the characteristics of oxidative spontaneous combustion in coal
Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta(b)-as-indacene-based chromophores with a push–pull assembly
Influence of atomic electronegativity on ESIPT behaviour for the BTDI and its derivatives
Influence of Different Substituents on Photoelectric Properties of Biphenyl Imide Group Hole Transport Materials
Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon
Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography
Influence of the adsorption effect of graphene quantum dot on the photophysical properties and multiple antioxidant processes of gallic acid
Influencing mechanisms of tartaric acid on adsorption and degradation of tetracycline on goethite
Infrared Photodissociation Spectroscopy of Mass-Selected Dinuclear Transition Metal Boride Carbonyl Cluster Cations
Insight into acrolein activation by P-B intramolecular frustrated Lewis pairs
Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations
Insight into selective separation of Am(III)-Eu(III) with novel ligands using (1,10-phenanthroline-2,9-diyl)bis(indolin-1-ylmethanones) as a new skeleton
Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore
Insight into the adsorption properties of CO2 and H2 gas on the B12Y12 (Ydouble bondN, P, As, Sb) nanocages from host-guest interaction perspective
Insight into the competitiveness of C–C coupling reactions of 5-hydroxymethylfurfural with lignocellulosic compounds in one pot
Insight into the interaction between amino acids and SO2 Detailed bonding modes
Insight into the pyrolysis mechanism of α-O-4 linked lignin-the role of bimolecular interactions and substituents
Insights into the adsorption behavior of tetracycline in various shaped carbon nanopores-Interplay between mass transfer and adsorption
Insights into the Adsorption of Cr(VI) on Activated Carbon Prepared from Walnut Shells
Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions
Insights into the Effect of Charges on Hydrogen Bonds
Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology-A molecular dynamics simulation study
Insights into the influence of hydrogen bonding interactions and proton-transfer behaviours in excited state of DNHBO fluorophore
Insights into the solvent-polarity-associated hydrogen bonding interactions and ESIPT reactions for DBOX fluorophore
Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule
Integrating dual photoresponsive molecules via a cocrystal strategy photosalient effects, negative photochromism, and fluorescence enhancement
Integrating spin-dependent emission and dielectric switching in FeII catenated metal-organic frameworks
Integration of [Cr3O(HCOO)6(H2O)3]NO3 into MIL-101(Cr) for enhanced separation of CO2-N2 mixture
Interaction between hydroxymethanesulfonic acid and several organic compounds and its atmospheric significance
Interaction of intractable gaseous SO2 with new adsorbent—Metal organic frameworks-M-MOF-74 (M = Co, Ni, Zn)
Interaction of Nitrogen-Rich Cations with Azotriazolone Anions through Ion Exchange Results in the Formation of Energetically Stable and Insensitive Compounds
Interaction of phytate with cyclic polyamines
INTERACTIONS OF UREASE WITH FLAVONE-A THEORETICAL PERSPECTIVE
Interface Modification of Tin Oxide Electron-Transport Layer for the Efficiency and Stability Enhancement of Organic Solar Cells
Interfacial characteristics and foam stability-A microscopic perspective from molecular dynamics simulation
Interfacial Self-Assembly of Oriented Semiconductor Monolayer for Chemiresistive Sensing
Interlocking viologen-based lanthanide complexes for multifunctionality-Photochromism, electrochromism, photoluminescence
Intermolecular interaction characteristics of the Boron-nitrogen rings, and with hexagonal boron nitride
Intermolecular interaction of azide, cyano and alkyne-N-phenethylacetamide dimers-Experimental and quantum chemical approach
Interplay of a Nitro-group and Metal Ions-from Coordinative Binding to Noncovalent Semicoordination
Interplay of Ligand-Controlled Reaction Pathways-DFT Analysis of Mechanisms and Selectivities in Pd-Catalyzed Semireduction of Allenamides
Intra and interatomic energy contributions in the photophysical relaxation of small aromatic molecules
Intra-Host π-π Interactions in Crown Ether Complexes Revealed by Cryogenic Ion Mobility-Mass Spectrometry
Intramolecular boron-locking strategy induced the remarkable ?rst hyperpolarizability
Intramolecular Charge Transfer Enhanced Optical Limiting in Novel Hydrazone Derivatives with D$_1$-D-A$_i$-$ pi$-A Structure
Intramolecular Halogen Bonding-Enantiomer Induced by 'rhombic-shape' Intramolecular Halogen Bonding
Intramolecular Hydrogen Bond Improved Durability and Kinetics for Zinc-Organic Batteries
Intramolecular Through-Space Charge Transfer in Compact Cofacial Thermally Activated Delayed Fluorescence Emitters
Intrinsic negative Poisson's ratio of the monolayer semiconductor β-TeO2
INVESTIGATING HEAVY METAL ION ADSORPTION ON GRAPHENE SHEETS-A DENSITY FUNCTIONAL THEORY STUDY FOR ENVIRONMENTAL SENSING AND REMEDIATION
Investigating interactions between derivatives of graphene nanosheets and articaine for prolonged dental anesthetic effects
Investigating Matere Bonds in Pertechnetate Compounds
Investigating structural dynamics and sensing capabilities-Spectroscopic and DFT analysis of novel AIEE active deferasirox based organic sensor
Investigating the catalytic activity of Mgn (n = 4–8) clusters for the hydrogen evolution reaction using density functional theory
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
Investigating the Impact of Solvation on p-Phenylenediamine – 2-Amino Pyrimidine – Formaldehyde Terpolymer (P2APF) Ligand's Reactivity and Drug Suitability for Malaria Treatment
Investigating the microscopic mechanisms of deep eutectic solvents formed with natural compounds
Investigating the performance of BN nanotubes as drug delivery systems for Azacitidine and Decitabine anti-cancer drugs
Investigating the Performance of Newly Designed Benzothiophene-4,8-Dione-Based Dyes for Dye-Sensitized Solar Cells
Investigating the potential of graphene and nitrogen carbide nanosheets as efficient sensors for drug detection through theoretical analysis
Investigation into the effect of solvents on lignin hydrogenation for the production of phenolic compounds
Investigation of Dihydrogen Bonded Interaction in X3CH???HNa, X2CH2???HNa (X = F, Cl, and Br) Binary and Ternary Complexes-A DFT and DFT-D3 Approach
Investigation of electron ionization mass spectrometric fragmentation pattern of indole- and indazole-type synthetic cannabinoids
Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1–7)
Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects
Investigation of the Chemiluminescent Reaction of a Fluorinated Analog of Marine Coelenterazine
Investigation of the physicochemical inhibitors on coal spontaneous combustion based experimental and quantum chemical methods
Investigation of the structural and optoelectronic characteristics in coumarin-based dye-sensitized solar cells, both in isolation and with TiO2 adsorption
Investigation of the substituent effect on the excited- state intramolecular proton transfer of 8-hydroxyquinoline
Investigation on A Chiral Br?nsted acid (CBA)-Catalyzed Isomerization Reaction of BCB-Mechanism and Origin of Stereoselectivity
Investigation on mechanisms of ammonia absorption in [Im][SCN]-based eutectic solvents using computational methods
Investigation on synthesis and mechanism of a Sudan Ⅰ copper electrodeposition leveler based on influencing ion diffusion strategy
Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride
Investiga??o das propriedades reativas e do potencial antiparkinson através de cálculos DFT e docking molecular de alcaloides protoberberínicos de Guatteria friesiana
Iodine capture of two-dimensional layered uranyl-organic framework-A combined DFT and AIMD study
Iodonium cation stabilizes square-planar configuration of the silver(I) tetratriflate
Ionic conductive membrane suitable for sodium metal batteries
Ionic liquid for simultaneous desulfurization and dehydration of flue gas
Ionic liquid-assisted extractive distillation for separating of ethyl acetate-isopropanol from chemical wastewater
Ionic Liquid-Solvent systems in gas-liquid phase reaction for acetylene hydrochlorination
Ionic Liquids Microenvironment Modulates the Interface Properties of g-C3N4 for Boosting the Performance
Ionic potency regulation of coagulation bath induced by saline solution to control over the pore structure of PBI membrane
Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas
Ir(III) Metal Emitters with Cyano-Modified Imidazo[4,5-b]pyridin-2-ylidene Chelates for Deep-Blue Organic Light-Emitting Diodes
Iron-decorated covalent organic framework as efficient catalyst for activating peroxydisulfate to degrade 2,4-dichlorophenol
Is Azulene's local aromaticity and relative stability driven by the Glidewell–Lloyd rule
Isoindigo derivatives as some potential corrosion inhibitors for mild steel in hydrochloric acid solution
Isomerization of Surface Functionalized SWCNTs and the Critical Influence on Photoluminescence
Isomorphous Structures of Iron(II) Clathrochelates Featuring Terminal σ-Hole Donor Sites and Exhibiting the ClBrIS Quadruple Heteroisostructural Exchange
Isostructural doping for organic persistent mechanoluminescence
Isostructural Levamisole Hydrochloride Ionic Cocrystal Solvates- High Z″ with a Low Melting Point
Isotope Effects on XH···C20 (X = F, Cl, Br) Systems-A Quantum Chemistry Approach
Kinetic study on CO2 absorption by aqueous secondary amine + tertiary amine blends
Large-size gold-aluminum alloy cluster Al12Au60 stabilized by encapsulating B12 icosahedron
Latent fingerprint visualization with the novel white fluorescent fingerprint powders
Learning protein-ligand unbinding pathways via single-parameter community detection
Li+(3)Mg? A new alkaline earthide with large nonlinear optical response
Ligand Defect-Induced Active Sites in Ni-MOF-74 for Efficient Photocatalytic CO2 Reduction to CO
Ligand effect on Ru-centered species toward methane activation
Ligand structure optimization leads to efficient acid-resist Am(III)-Eu(III) separation in n-octanol
Linker aggregation engineering of TADF materials to tune carrier balance for highly efficient organic LEDs with long operational lifetime
Liquid-liquid phase equilibrium measurements, thermodynamic modelling and quantum chemical analysis for the separation of pyridine-water azeotropic systems
Lithium selective adsorption mechanism and properties of dibenzoylmethane-trioctylphosphine oxide impregnated resin
Localized State-Induced Enhanced Emission in Perovskite Nanocrystals
Long lifetimes white afterglow in slightly crosslinked polymer systems
Long range push-pull based NIR switching and photovoltaic optimization as energetic offset novel study design of novel quinazoline anchoring dyes
Luminescent Behavior of Zn(II) and Mn(II) Halide Derivatives of 4-Phenyldinaphtho[2,1-d 1′,2′-f][1,3,2]dioxaphosphepine 4-Oxide
Machine learning assisted designing of Y-series small molecule acceptors-Library generation and property prediction
Machine learning boosts molecular design of metal-organic framework for efficient CF4 capture
Magnetical multi-walled carbon nanotubes with Lewis acid-base imprinted sites for efficient Ni(II) recovery with high selectivity
Manipulating Single-Molecule Exciplex TADF and Deep-Blue RTP Through Non-Covalent π–π Interaction in a Molecular Foldamer
Mapping the correlations between bandgap, hom*o, and LUMO trends for meta substituted Zn-MOFs
MD simulation and weak interaction analysis of evaporation phenomenon in modified BMI liquid system
Mechanism and Enantioselectivity in QUINOX-Catalyzed Asymmetric Allylations of Aromatic Aldehydes
Mechanism and Origins of Enantioselectivity in the Nickel-catalyzed Asymmetric Synthesis of Silicon-Stereogenic Benzosiloles
Mechanism for lithium extraction with ether and ester oxygens in armed crown ethers
Mechanism of deep eutectic solvent on coal spontaneous combustion
Mechanism of lithium adsorption by AlLi-LDH with Al?O octahedral ring
Mechanism of thermal oxidation into volatile compounds from (E)-4-decenal-A density functional theory study
Mechanism Study on Synthesis of Biobased Polycarbonate from Diphenyl Carbonate and Isosorbide with Metal-Free Catalysts by Identifying Reactivity of endo-OH and exo-OH
Mechanism, Chemoselectivity, and Stereoselectivity of an NHC-Catalyzed Reaction of Aldehydes and Hydrazones
Mechanisms for the separation of Li+ and Mg2+ from salt lake brines using TBP and TOP systems
Mechanisms of acid generation from ionic photoacid generators for extreme ultraviolet and electron beam lithography
Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation
Mechanistic Insight into Lewis Acid-Catalyzed Cycloaddition of Bicyclo[1.1.0]butanes with Ketene
Mechanistic insight into the degradation of sulfadiazine by electro-Fenton system-Role of different reactive species
Mechanistic Insights into Rare-Earth-Catalyzed Alternating Copolymerization through C–H Polyaddition of Functionalized Organic Compounds to Unconjugated Dienes
Mechanistic Insights into the Palladium-Catalyzed Perfluoroalkylative Carbonylation of Unactivated Alkenes to β-Perfluoroalkyl Esters
Mechanistic Insights into the [3+1] Cycloadditions of Me3SiN3 on Bis-silylene and the Formation of Pseudo-Silaazatriene
Mechanistic Insights on Epoxidation of Alkene by High-Valent Non-Heme Fe(IV) and Fe(V) Oxidants
Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole
Mechanistic study of NHC-catalyzed oxidative N vs O chemoselective acylation of aldehydes with alkanolamines
Mechanistic study on C(sp2)–F bond activation by Ni0(silyl)-ate complex-an outer-sphere pathway via Ni0-mediated nucleophilic aromatic substitution
Mechanistic study on coupling of CO2 and epoxide mediated by guanidine-TBAI catalyst
Mechanistic Study on the Effect of Solvents on Polymorphic Transformation of Aripiprazole by Solvent Property Parameters and Molecular Dynamics Simulation
Mechanistic study on the influence of hydrogen bonds on the removal paths of lignite ether bonds and phenolic hydroxyl groups in hydrothermal dewatering
Mechanochemistry Transforming High-Surface-Area Coal-based Activated Carbon into Densified Carbon with Optimized Multi-scale Structures for Enhanced Sodium-Potassium Ion Storage
Metal-macrocyclic framework featuring adaptive cavity for precise palladium recognition
Metallocarbenes as Substituents in 8-Electron Electrocyclizations
Metformin-Mediated Improvement in Solubility, Stability, and Permeability of Nonsteroidal Anti-Inflammatory Drugs
Methotrexate-loaded Fe-metal organic frameworks-Synthesis, characterizations, drug release investigations
Methyl- and Methoxy-substituted 2-(Pyridin-2-yl)-4-(4-aminophenyl)quinazolines-Synthesis and Photophysical Properties
Micro-mechanism of the effect of multi-component gas injection on methane recovery
Microalgae enhanced co-metabolism of sulfamethoxazole using aquacultural feedstuff components
Microhydration of small protonated polyaromatic hydrocarbons-a first principles study
Micropores-confined peroxymonosulfate activation for enhanced catalytic performance and durability
Microporous cardo-pendant polyamide nanofilms for enhanced organic solvent nanofiltration
Microscopic insight into phase separation of poly (arylene piperidine)s-based high-temperature proton exchange membrane
Microscopic Mechanism for Further NO Heterogeneous Reduction by Potassium-Doped Biochar A DFT Study
Microscopic mechanism of carbon oxides formation during long-flame coal oxidation at molecular scale
Microscopic mechanism of single-walled carbon nanotubes (SWCNTS) as a dispersant for alleviating asphaltene aggregation
Microscopic solvent-solute interactions, reactivity studies, structure properties and anti cancer activity of 1-(1-benzofuran-5-yl)-N-methylbutan-2-amine
Microstructure-ionisation potential relationship analysis for understanding the molecular ionisation difference of natural esters
Mixing temperature optimization and modification mechanism of medical masks modified asphalt
MnN4 embedded zeolite-templated carbon for methylamine and trimethylamine sensing-Insights from DFT study
Modeling intermolecular Coulombic decay with non-Hermitian real-time time-dependent density functional theory
Modeling of an efficient donor-π-acceptor-π organic solar cell a first principle study of a hole–electron process by DFT and TD-DFT study
Modified polyethyleneimine with abundant N O S-heteroatoms and aromatic segments
Modular and diverse synthesis of amino acids via asymmetric decarboxylative protonation of aminomalonic acids
Modulation of the nonlinear optical response in squaraine derivatives via alkyl cyclization
MOF-derived CuO@CB@CF cathode for O2 activation to generate ROSs for efficient electro-Fenton-catalysis
Molecular Docking and DFT Calculations of Anthracene-Insights from Quantum Chemical Methods
Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein
Molecular Dynamics Simulation of the Interaction within the Carboxymethyl Cellulose-Modified Montmorillonite Lamellae at Aggressive CuCl2 Concentrations
Molecular dynamics simulations of choline chloride and ascorbic acid deep eutectic solvents-Investigation of structural and dynamics properties
Molecular Dynamics Simulations of the Short-Chain Fluorocarbon Surfactant PFHXA and the Anionic Surfactant SDS at the AirWater Interface
Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer
Molecular dynamics study on roles of surface mixed hydrate in the CH4-CO2 replacement mechanisms
Molecular dynamics study on the anomalous behavior of phase transition heats of alcohols at vapor-liquid interface
Molecular encapsulation of 5, 10, 15, 20-tetrakis (4-methylphenyl) porphyrinato iron (III) chloride (FeTPP) into MIL-101(Cr) for superior CO2-N2 separation performance
Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response
Molecular insight into the enhanced performance of CALB toward PBDF degradation
Molecular insight into the mechanism of lignin dissolution in acid choline chloride–Based deep eutectic solvents
Molecular insight on the binding of halogenated organic phosphate esters to human serum albumin and its effect on cytotoxicity of halogenated organic phosphate esters
Molecular insights into dicationic versus monocationic ionic liquids as a high hydrophobic alternative for the separation of phenol from waters
Molecular insights into the absorption of SO2 with amine alkyl organosilicon and its optimal absorption temperature
Molecular insights into the CO2 absorption mechanism by superbase protic ionic liquids by a combined density functional theory and molecular dynamics approach
Molecular Insights into the Dual Promotion–Inhibition Effects of NaCl at Various Concentrations on the CO2 Hydrate Growth
Molecular level interaction, electrons excitation properties, solvent effect using IEFPCM investigation, topological surface, and docking analysis of 4-pyrrolidin-2-yl-pyridine
Molecular level interaction, hom*o-LUMO, MEP, UV-Vis, Hirshfeld, Topological analysis, and In-Vitro of isoflavones from Eremostachys Vicaryi Benth. Ex Hook. f.
Molecular level interaction, molecular structure, chemical reactivity, electronic and topological exploration and docking studies of 1-acetyl-4-piperidinecarboxylic acid
Molecular mechanism and extraction performance evaluation of choline chloride-based deep eutectic solvents for phenol separation from oil
Molecular mechanism for the absorption of ketone volatile organic compounds by ionic liquids
Molecular mechanism of saturated aldehyde oxidation-A DFT insight into volatiles forming from decanal thermal oxidation
Molecular mechanism-based extractant screening and process design for the separation of methanol-dimethyl carbonate azeotrope
Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing
Molecular modelling of emerging contaminants adsorption in subunits of metal-organic frameworks
Molecular simulation combined with DFT calculation guided heteroatom-doped biochar rational design for highly selective and efficient CO2 capture
Molecular Structure and Vibrational Spectra of 4-(4-Hydroxyphenylazo)phthalonitrile DFT Study
Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide
Molecular structure Properties, Quantum computational, Electronic, charge analyses and Biological (drug-likeness and Docking) studies on anti-inflammatory drug molecule of Balsalazide
Molecular structure, electronic properties, spectroscopic, quantum computational studies of 1-(4-hydroxy-3-methoxyphenyl)ethanone-effective anticancer medicine
Molecular structure, optical, first-order hyper polarizability, electronic properties, reactivity (ELF and LOL) ? computational analysis using DFT and Multiwfn for 2, 3-diaminopyridinium selenate
Molecular structure, vibrational spectral, electron density analysis on linaloe oil and molecular docking efficacy against the therapeutic target
Molecular understanding on ultraviolet photolytic degradation of cyano liquid crystal monomers
Molecular, Quantum computational, electron excitations, molecular surface properties and Molecular docking studies on 3-methyl-2-phenylmorpholine
Molecular-level design for a phosphate-based electrolyte for stable potassium-ion batteries
Molecularly Engineer Protic Ionic Liquids for Simultaneous Dissolution of Silk FibroinCellulose and Wet-Spinning Composite Fibers Preparation
Molecularly engineered pyrrole-based hole transport materials featuring diversified structures for high-performance perovskite solar cells from first-principles
Molecularly Thin 2D Organic Single Crystals A New Platform for High-Performance Polarization-Sensitive Phototransistors
Molecule and Microstructure Modulations of Cyano-Containing Electrodes for High-Performance Fully Organic Batteries
Molecule Dipole and Steric Hindrance Engineering to Modulate Electronic Structure of PTCDA-PTA for Highly Efficient Photocatalytic Hydrogen Evolution and Antibiotics Degradation - 快捷方式.lnk
Molybdenum powder induced Fe2+ Fe3+ cycling enhanced activation peroxydisulfate for degradation of AO7
Monophenyl luminescent material with dual-state emission and pH sensitivity for cell imaging
Monoterpenoid indole alkaloids from Melodinus axillaris W.T.Wang exhibit anti-inflammatory activities by inhibiting the NF-κB signaling pathways
Multi-scale simulation and study of volatile phenols removal from simulated oil by ionic liquids
Multicolor Room-Temperature Phosphorescence Achieved by Intrinsic Polymers Containing Solely One Phosphor Unit
Multienzyme-Like Polyoxometalate-Based Single-Atom Enzymes for Cancer-Specific Therapy Through Acid-Triggered Nontoxicity-to-Toxicity Transition
Multifunctional applications of organic light-emitting diodes and room temperature phosphorescence based on benzoyl-fluorene hybrid molecules
Multiple Interactions between Cations and Anions Achieve a High Density of Cyclo-N5? Salts
Multiple non-covalent interactions for mechanically robust and electrically detachable liquid-free poly(ionic liquids) ionoadhesives
Multiple noncovalent conformational locks combined with π-bridge engineering as high-performance Y-series acceptors for organic photovoltaics
Multiscale computational modeling of phytochemicals for iron corrosion inhibition-Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions
Multiscale modeling of CO2 capture in dicationic ionic liquids
Multistimulus-Responsive Cocrystals of Azobenzene Derivatives with Excellent Elastic Deformation Ability
N-acetonitrile functionalized 3-nitrotriazole-Precursor to nitrogen rich stable and insensitive energetic materials
N-Alkyl-1,2,4-triazole-borane Complexes as High Dense Hypergolic Materials
N2 cleavage by silylene and formation of H2Si(μ-N)2SiH2
Nanodiamond-Assisted High Performance Lithium and Sodium Ions Co-Storage
Nanolignin-containing cellulose nanofibrils (LCNF)-enabled multifunctional ratiometric fluorescent bio-nanocomposite films for food freshness monitoring
Nanoparticles insert a three dimensional cavity structure of proteins for function inhibition-The Case of CeO2 and SARS-CoV-2
Nanopore rigidity as an atomic descriptor of ion-transfer kinetics in sieving membranes
Nanostructured, Biodoping-Activated Fungi-Modified Wood for Enhanced Cd2+ Removal
Narrow Band Organic Emitter for Pure Green Solution-Processed Electroluminescent Devices with CIE Coordinate y of 0.77
Narrow-band Circularly Polarized Red Electroluminescence in Trinuclear Clusters
Narrowband emission from fully bridged triphenylamine derivatives-Insight into effects of structure modification and pressure
Narrowband TADF emitters with high utilization of triplet excitons-theoretical insight and molecular design
New 5-alkyl-1,2,4-triazole-3-thione surfactants with antifungal and silver nanoparticles stabilization activity
New insight into the interaction between maleic anhydride grafted polypropylene and aluminum foil converted with trivalent chromate
New insight into the role of the self-assembly of heteroatom compounds in heavy oil viscosity enhancement
New mechanism for the participation of aromatic oxidation products in atmospheric nucleation
New natural deep eutectic solvent for vortex-assisted liquid–liquid microextraction for the determination of bisphenols in beverages
New Reaction Pathway of Superoxide Disproportionation Induced by a Soluble Catalyst in Li-O2 Batteries
NFBO(Lin,ChemRxiv,2024)-Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis
Ni(II), Pd(II) and Cu(II) coordination complexes of a π-extended dianionic N^N?^N?^N ligand
Nickel-Catalyzed Three-Component Unsymmetrical Bis-Allylation of Alkynes with Alkenes-A Density Functional Theory Study
Nighttime reactions of a series of unsaturated alcohols with NO3? Kinetics, products and mechanisms study
Nitrogen adsorption on Nb2C6H4+ cations-the important role of benzyne (ortho-C6H4)
Nitrogen and oxygen substituted benzophenanthrene units α-cyanodiphenylene research on probe performance for nitroaromatic explosives
Nitrogen-Doped Graphene Quantum Dots for Efficient Detection of Toxic Gas
Nitrogen-reliant degradation behaviors of characteristic NHCs by UV-based advanced oxidation processes
Noble gas hydrides-theoretical prediction of a first group of anionic species
Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative
Non-Sacrificial Additive Enables a Non-Passivating Cathode Interface for 4.6 V Li LiCoO2 Batteries
Noncovalent and Covalent O–H···O Interactions in PPh3O Cocrystals A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods
Noncovalent interaction with a spirobipyridine ligand enables efficient iridium-catalyzed C–H activation
Noncovalent interactions between quinoxalines and protoporphyrinogen oxidase (PPO)-a computational case study for herbicidal applications
Noncovalent interactions in N-methylurea crystalline hydrates
Nonlinear relationship between heavy oil viscosity and asphaltene dispersion-A molecular dynamics simulation study
Nonplanar Aromaticity of Dinuclear Rare-Earth Metallacycles
Novel cyano functional small molecule photosensitizers with amplified electron injection and photovoltaic attributes
Novel ethylenediamine-β-cyclodextrin grafted membranes for the chiral separation of mandelic acid and its derivatives
Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction
Novel insights into ferrate (VI) activation by Mn-modified sludge biochar for sulfamethoxazole degradation
Novel manganese and nitrogen co-doped biochar based on sodium bicarbonate activation for efficient removal of bisphenol A
Novel phosphate functionalized sodium alginate hydrogel for efficient adsorption and separation of Nd and Dy from Co
Novel triphenyltin(iv) compounds with carboxylato N-functionalized 2-quinolones as promising potential anticancer drug candidates-in vitro and in vivo evaluation
Novel Zinc-porphyrin dyes for dye-sensitized solar cells that enables light capture in the near-ultraviolet and visible range
Nuclear volume effects in kinetic isotope fractionation-A case study of mercury oxidation by chlorine species
Nucleation behaviors of p-coumaric acid in four solvents from induction time and metastable zone width-Experiments and simulations
Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding
Oligomerization Mechanism of Methylglyoxal Regulated by the Methyl Groups in Reduced Nitrogen Species
On the nature of Con± 0 clusters reacting with water and oxygen
On the properties of water in betaine – Based Deep eutectic solvents
On the role of water in antimony electrodeposition from choline chloride-ethylene glycol-water mixture
On the thermodynamics of aggregation toward phosphorescent metallomesogens-From electronic tuning to supramolecular design
On-surface synthesis of aromatic cyclo[10]carbon and cyclo[14]carbon
One-pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate
One-pot vanadium-based organic frameworks for DEHP effective removal
Optimization of As(Ш) imprinted polymers and dynamic recognition mechanism revelation from perspective of target-monomer interaction
Optimized preparation of Ni-Febm bimetallic particles by ball milling NiSO4 and iron power for efficient removal of triclosan
Optimizing Molecular Crystallinity and Suppressing Electron-Phonon Coupling in Completely Non-fused Ring Electron Acceptors for Organic Solar Cells
Optoelectronic properties and charge transfer dynamics in graphene quantum dot-Ir(III) nanocomposites
Origin of Ligand and Acid Effects on the Pd-Catalyzed Regiodivergent Coupling Reaction of Indazoles and Isoprene
Over 19% Efficiency Organic Solar cells Enabled by Manipulating the Intermolecular Interactions through Side Chain Fluorine Functionalization
Overlooked interaction between redox-mediator and bisphenol-A in permanganate oxidation
Oxygen Electroreduction Reaction on Iron, Nitrogen-doped Nanocarbons-Structure – Reactivity Relationship
P-Type PbS Quantum Dot Solar Ink via Hydrogen-Bonding Modulated Solvation for High-Efficiency Photovoltaics
PAHs removal by soil washing with thiacalix[4]arene tetrasulfonate
Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center
Performance-enhanced cellulose ternary composite in removing toxic lead ion pollutants
Peroxymonosulfate activation by walnut shell activated carbon supported nano zero-valent iron for the degradation of tetracycline - 快捷方式.lnk
Phase behavior of sodium and potassium salts in their aqueous solutions-Experiment and computational thermodynamics
Phase behaviour and internal mechanism of action of two solvents for the separation of butanol isomers from industrial wastewater
Phase Equilibrium of p-Xylene and Isobutanol in Ionic Liquid Separations-Thermodynamic and Mechanistic Analysis
Phenyl versus Triazinyl π-Linkers in Phenohydrazine, Phenoxazine and Phenothiazine-Based Dye-Sensitized Solar Cells-A Computational Invesitigation
Phospholipid Epitaxial Assembly Behavior on a Hydrophobic Highly Ordered Pyrolytic Graphite Surface
Phosphonic Chloride Assisted Fabrication of Highly Emissive Mixed Halide Perovskite Films in Ambient Air for Blue Light-Emitting Diodes
Phosphorylated cellulose nanofibers establishing reliable ion-sieving barriers for durable lithium-sulfur batteries
Photo-Assisted Bifunctional Cathodes with Lower Energy Gap and Broadened Light Absorbing Region for Lithium-Ion Batteries – Extended Conjugation Through Customization
Photo-Induced Reversible Deformation of Liquid Metal-Azo Polymer Hybrid Nanospheres for Application as Transformable Nanomachine
Photoactivation of Chlorine and Its Catalytic Role in the Formation of Sulfate Aerosols
Photocatalytic Benzylamine Coupling Dominated by Modulation of Linkers in Donor-Acceptor Covalent Organic Frameworks
Photocatalytic Reduction of CO2 into CO with Cyclometalated Pt(II) Complexes of N^C^N Pincer Dipyridylbenzene Ligands
Photoelectrochemically converting CO2 over Z-scheme heterojunction CoPc-K7HNb6O19 with high Faraday efficiency
Photogeneration of Hydrogen-Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework
Photoinduced Charge Transport Dynamics under the Influence of an Electric Field on Dye-Sensitized Solar Cells with a D?π–A Structure
Photophysical characteristics of C60-threoninen (n?=?1–4) complexes-DFT study
Photophysical, thermal, and DFT studies on a tetraaryl-azadipyrromethene ligand and its zinc(II) complex
Photothermal conversion mechanism of the dibenzotetrathiafulvalene-tetracyanobenzene cocrystal based on the transitions between the ground and excited states
Physical breakdown of CH4 hydrate under stress-a molecular dynamics simulation study
Physical insight into optical spectroscopy of chiral covalent organic pillars as molecular nanotubes
Physically Cross-Linked Titania-Supported Novel Eutectogels as Solid-State Electrolytes-An Experimental and Quantum Chemical Investigation
Physicochemical and electrochemical properties of several readily available anthraquinone aqueous electrolytes
Phytate-modified MOFs grown on carbon nanotubes for efficient adsorption of uranium(Ⅵ) from seawater
Pillarurilarenes Glycoluril-Expanded Pillararenes
Piroxicam analogue metal complexes Synthesis, crystal structures, molecular modeling and biological studies
Planar Tetracoordinate Fluorine Atom-Global Minimum with Viable Possibility
Planar Tetracoordinate Hydrogen-Pushing the Limit of Multicentre Bonding
Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme
Polar solvation molecular dynamics, quantum reactivity (ELF, hom*o–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking
Polyamide Nanofilms through a Non-Isothermal-Controlled Interfacial Polymerization
Polystyrene microplastics facilitated the photoconversion of losartan potassium-The pivotal role of aging and reactive oxygen species
Popping and Locking-Balanced Rigidity and Porosity of Zeolitic Imidazolate Frameworks for High-Productivity Methane Purification
Porous silicate cement membrane-unraveling the effect of triethanolamine on ice crystal changing, pore structure, and performance
Positioning of functional group for tailoring absorption spectrum of carbon dots-Insights from density functional theory
Positive profile of natural small molecule organic matters on emerging antivirus pharmaceutical elimination in advance reduction process
Potential powered EC-SERS for sensitive detection of acetamiprid
Potential singlet fission chromophores of azulene-containing tetracene analogues-a theoretical study
Precise Local Functionalization of Covalent Organic Framework for Efficient Carrier Separation in Photocatalytic H2 Evolution
Precise Regulation on the Bond Dissociation Energy of Exocyclic C–N Bonds in Various N-Heterocycle Electron Donors via Machine Learning
PredCoffee-a binary classification approach specifically for coffee odor
Preparation and property evaluation of acetylated bagasse nano-cellulose-PVA composite film.jpg
Preparation of a low-temperature poly (amino acids) demulsifier and its demulsification mechanism
Preparation of a β-cyclodextrin grafted magnetic biochar for efficient extraction of four antiepileptic drugs in plasma samples
Preparation of high-value material based on CO2 reduction and its catalytic application for environmental decontamination
Probing corrosion protective mechanism of an amide derivative additive on anode for enhanced alkaline Al-air battery performance
Probing noncovalent binding, spectroscopic characteristics and antiproliferative behavior of inclusion complex between quinoline and para-sulfonatothiacalix[4]arene
Probing the Electronic Structure of [B10H10]2– Dianion Encapsulated by an Octamethylcalix[4]pyrrole Molecule
Probing the geometric and electronic structures of the transition metal oxides RhOn–1 0 (n = 1–4) clusters
Probing the nucleation and growth mechanism of hydrates in emulsion system under the influence of asphaltenes
Probing the Optoelectronic Properties and Energy Conversion of Boron Nitride Quantum Dots
Probing the structural evolution and charge properties of boron clusters doped with two alkaline earth metal atoms Be, Mg, Ca, and Sr
Process optimization, energy consumption analysis, and environmental assessment of total CO2 capture from syngas based on [NEMH][Ac] protic ionic liquid
Production of monoclonal antibody against tylosin and tilmicosin with hom*ogeneous cross-reactivity and its application in lateral flow immunoassay
Promising sensors for pharmaceutical pollutant adsorption using Clar’s goblet-based 2D membranes
Promoting Catalytic Performance Involving Hydrogen Spillover by Ion Exchange of Pt@A Catalysts to Regulate Reactant Adsorption
Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect Role of Coupling Agents and Intermediate Linkers
Protein from tiger nut meal extracted by deep eutectic solvent and alkali-soluble acid precipitation
Pushing The Extreme of Multicentre Bonding-Planar Pentacoordinate Hydride
PVP-capped silver nanoparticles for efficient SERS detection of adenine based on the stabilizing and enrichment roles of PVP
Pyridinium trifluoroacetate ionic liquids as proficient catalysts for synthesis of 3,5,5-trimethyl-2-pyrazoline
Pyripyropene U, a new alkaloid from the sponge-derived fungus Aspergillus sp. SCSIO41420
Pyrrole and Pyridine Peripherally Fused Perylene-Columnar Packing, Anti-Kasha Dual Emission and Reactive Oxygen Species Generation
QM, f*ckui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol
QM, Molecular docking and Molecular dynamics investigation on Acidic phospholipase A2 2 Protein and Acidic phospholipase A2 3 Protein with Silane dimethyl
Qualitative and quantitative analysis of electrons donated by pollutants in electron transfer-based oxidation system
QuanDB-a quantum chemical property database towards enhancing 3D molecular representation learning
Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet
Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene.
Quantum chemical calculation driven insights into deep eutectic solvent-accelerated photoinduced reversible complexation-mediated polymerization
Quantum chemical calculation, topological analysis, biological evaluation and molecular docking of allo-ocimenol against breast cancer
Quantum chemical computations on molecular composition, spectroscopic properties, topology exploration, NLO, ligand protein interactions and pharmaco*kinetic evaluation of 8-hydroxyquinolium 3-nitrobenzoate
Quantum chemical DFT-based adsorption mechanism of Pb(II) on a modified biochar
Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch
Quantum chemical study of symmetrical non-fullerene acceptor chromophores for organic photovoltaics
Quantum chemical study of the effect of oxygen-containing functional groups on N2O adsorption on char
Quantum Chemistry Calculation-Aided Discovery of Potent Small-Molecule Mimics of Glutathione Peroxidases for the Treatment of Cisplatin-Induced Hearing Loss
Quantum Computational Investigation into Optoelectronic and Topological Properties of a Synthesized Nanocomposite
Quantum computational, charge density, optical, molecular reactivity and thermodynamical analysis of Di-Halogen substituted nicotinic acid derivatives
Quantum computational, molecular structure, experimental spectra, and molecular docking studies on (S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one
Quantum computational, solvation and in-silico biological studies of a potential anti-cancer thiophene derivative
Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles
Quantum-chemical calculation, antibiotic potentiating activity, evaluation of efflux pump inhibition against S. aureus multi-resistant strains and molecular docking
Quasi-intrinsic thiobase derivatives as potential targeted photosensitizers in two-photon photodynamic therapy
Quaternary phosphonium strong based anion exchangers for the selective adsorption of nitrate
Quaternized polydimethylaminoethyl methacrylate polymer brushes functionalized magnetic graphene oxide for efficient removal of diclofenac from complex environments
Quest for Double M?bius Aromaticity
Quest for Ultralong C-C bonds in [1.1.1]Propellane Derivatives-A Theoretical Study
Quinoline-based hydrazones for biocide detection-Machine learning-aided design of new TBT chemosensors
Raman Spectroscopy and Theoretical Calculation on Structure of Na2CO3-K2CO3-NaVO3 Molten Salts
Rapid degradation of brominated haloacetaldehydes at elevated temperature-Kinetics and newly discovered mechanisms
Rapidly determining the 3D structure of proteins by surface-enhanced Raman spectroscopy
Rapidly enrichment and detection of per-and polyfluoroalkyl substances in foods using a novel bifunctional covalent organic framework
Ratiometric NIR cell membrane-targeted probe for monitoring cell membrane polarity and tumor application
Rational and experimental investigation of antihypotensive midodrine-Fe(III) complex-Synthesis, spectroscopy, DFT, biological activity and molecular docking
Rational Design and Investigation of Nonlinear Optical Response Properties of Pyrrolopyrrole Aza-BODIPY-Based Novel Push-Pull Chromophores
Rational Design of 2D Metal Halide Perovskites with Low Congruent Melting Temperature and Large Melt-Processable Window
Rational Design of Bipolar Host and Thermally Activated Delayed Fluorescence Materials in Donor–Acceptor Molecular Architecture
Rational Design of Coumarin-Based Hybridized Local and Charge-Transfer Blue Emitters for Solution-Processed Organic Light-Emitting Diodes
Rational design of pH probes with large Stokes shift for tracking lysosome-mitochondria interactions
Rational design of promising candidates for photoactive layer in polymer solar cells
Rational design of super reductive EDA photocatalyst for challenging reactions-a theoretical and experimental study
Rational Design of Vinylene Carbonate-Inspired 1,3-Dimethyl-1H-imidazol-2(3H)-one Additives to Stabilize High-Voltage Lithium Metal Batteries
Rational designing of derivatives of quinoline and iso-quinoline based hole transport materials for antimony chalcogenide and perovskite solar cells
Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptor
Rationale design and synthesis of new apoptotic thiadiazole derivatives targeting VEGFR-2-computational and in vitro studies - 快捷方式.lnk
Reaction mechanism and kinetics of kerogen dehydrogenation and cyclization investigated by density functional theory
Reaction mechanism between beryllium cluster and water molecules II-Based on density functional theory investigation on Be4 + 2H2O
Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3-A DFT investigation
Reaction mechanisms of chlorinated disinfection byproducts formed from nitrophenol compounds with different structures during chlor(am)ination and UV-post-chlor(am)ination
Reaction of Tl+ with corannulene-Experimental and theoretical study
Reactive Oxygen Species-Responsive Nano-platform with Dual-Targeting and Fluorescent Lipid-Specific Imaging Capabilities for the management of Atherosclerotic Plaques
Reactive species identification in KCl activated biochar-persulfate system under different pH condition-Theoretical calculation and column experiments
ReaxFF Molecular Dynamics Study on the Microscopic Mechanism for Kerogen Pyrolysis
Recovery and DFT investigation of Zr(IV) from U–Zr aqueous solutions by bisdiglycolamide ligand
Redox regulation of electrofluorochromic behavior for AIEgen-doped PVA hydrogel based on ferrocene derivate
Regioselective hydroformylation of propene catalysed by rhodium-zeolite
Regulating and controlling the stepwise ESDPT channel of BP(OH)2DCEt2 using the strategy of solvent polarity and external electric field
Regulating Fermi resonance of acetonitrile by hydrogen bonding network in methanol
Regulating molecular brush structure on cotton textiles for efficient antibacterial properties
Regulating the Flexibility to Assemble Porous Single-Atom Fe-Coordinated Metallopolymers for Efficient Heterogeneous Catalytic Oxidations
Regulating Zn2+ Solvation Shell Through Charge-Concentrated Anions for High Zn PlatingStripping Coulombic Efficiency
Regulation mechanism of CO2 capture into the novel non-aqueous biphasic solvent-Solid-liquid phase change controllable
Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties
Remediation of malachite-green dye from textile wastewater using biosorbent almond shell-based cellulose
Renjith Raveendran Pillai, Non-linear optical properties of 2,7-naphthyridine derivatives for optical switching applications
Research on the application of Ti-MoTe2 in cable condition assessment as gas sensor-A First-principles study
Research on the inhibitory properties and mechanism of carboxymethyl cellulose-modified sulfur quantum dots towards calcium sulfate and calcium carbonate
Research on the Properties of Wasteforms after Direct Involvement of Uranium-Containing Silica Gel in Glass Network Formation
Research on triamterene equilibrium solubility in mono-solvents and aqueous solutions according to solvent effect, models, thermodynamic analysis and quantum chemical calculation
Restructuring Electrolyte Solvation by a Partially and Weakly Solvating Cosolvent toward High-Performance Potassium-Ion Batteries
Revealing Pathway Complexity and Helical Inversion in Supramolecular Assemblies Through Solvent-Induced Radical Disparities
Revealing the mechanism, Regio- and stereo selectivity and solvent effects of [3 + 2] cycloaddition reactions involving N-benzyl fluoro nitrone and electron-deficient alkynes
Revealing the non-covalent interactions existing between CO2 and succinimide-based ionic liquid-A DFT exploration
Revealing the specific role of sulfide and nano-alumina in composite solid-state electrolytes for performance-reinforced ether-nitrile copolymers
Reversal of the Regioselectivity of Iron-Promoted Hydrogenation and Hydrohalogenation of gem-Difluoroalkenes
Reverse osmosis membrane with crown ethers decoration for enhanced radionuclides sieving
Reversible multielectron transfer I? IO3? cathode enabled by a hetero-halogen electrolyte for high-energy-density aqueous batteries
Reversible ratiometric fluorescence probe for the detection of HClO-H2S based on excited state intramolecular proton transfer mechanism
Reversible Red-Blue-Shifted Mechanofluorochromic Properties of Indole-Based Difluoroboron Compounds with Aggregation-Induced Emission
Revisiting the Bonding of the Pentagonal-Pyramidal C6H62+ and C6(CH3)62+ Dications
Revisiting the Quasi-Aromaticity in Polynuclear Metal Chalcogenide Clusters and its Derivative “Cluster-Assembly” Crystalline Structures
Rigidity-Enhanced Narrowband Iridium(III) Complexes with Finely-Optimized Emission Spectra for Efficient Pure-Red Electroluminescence
Role of Lewis Acid Base Anchor Atoms in Catalyst Regeneration
Rosin polymer microspheres doped with diatomite for purification of panax notoginseng saponins
Running Wild through Dirhodium Tetracarboxylate-Catalyzed Combined CH(C)-Functionalization-Cope Rearrangement Landscapes
Safe electrolyte for long-cycling alkali-ion batteries
Salt hydrates as a source to form co-amorphous systems when prepared in the absence of water-Hydrogen bond analysis
Salvirrane A-F, six undescribed nordrimane sesquiterpene derivatives from Salvia castanea Diels f. tomentosa Stib and their cytotoxic activities
SC-XRD Structural Characterization, Insights of Key Electronic, and Nonlinear Optical Properties of Dimethoxybenzenesulfonate Crystals
Schiff bases based on thio-carbohydrazide-Synthesis, spectroscopic characterization, DFT, antimicrobial, DNA interactions and cytotoxicity studies
Schwesinger Bases – Phosphazene Bases Stabilized by Multiple Counterpoise Hyperconjugative Interactions
Screening novel XY1b-based organic dyes by modifying electron-assisted acceptors for dye-sensitised solar cells
Screening of Green and Environmentally Friendly Deep Eutectic Solvents and Study on Molecular Mechanism and Process
Scutellarin activates IDH1 to exert antitumor effects in hepatocellular carcinoma progression
Sea-urchin-like covalent organic framework as solid-phase microextraction fiber coating for sensitive detection of trace pyrethroid insecticides in water
Searching for stable copper borozene complexes in CuB7? and CuB8?
Secofumitremorgins C and D, a pair of atropisomers from saltern-derived fungus Aspergillus fumigatus GXIMD00544
SEI dead Li-turning capacity loss for high-performance anode-free solid-state lithium batteries
Selective adsorption and separation of salicylic acid and 4-hydroxyisophthalic acid from industry-grade 4-hydroxybenzoic acid on UiO-66
Selective organic dye adsorption properties of aluminum oxide cluster
Selective Photocatalytic Dehydrogenation of Formic Acid on Graphite Carbon Nitride with Dual-Sited Cobalt and Platinum Cocatalysts
Selective recognition and extraction of iodide from pure water by a tripodal selenoimidazol(ium) based chalcogen bonding receptor
Selective Recovery of Low-Concentration Light Rare Earth Ions from High-Concentration Ammonium Sulfate System by Coordination Ability
Selective visual staining of polyurethane microplastics by novel colorimetric and near-infrared (NIR) fluorescent dye
Selectively Controlling the Guest–Host Contacts to Improve the Horizontal Orientation of Thermally Activated Delayed Fluorescence Emitters
Self-Adaptive Photodynamic-to-Photothermal Switch for Smart Antitumor Photoimmunotherapy
Self-Assembled G-fold DNAAmino Acid Amphiphiles-Based Oxidase-Mimetic Materials Exhibiting Drug-Degrading and Photoswitchable Capabilities
Self-assembly of Choline based Surface Active Ionic Liquids and Concentration dependent Enhancement in Enzymatic Activity of Cellulase in Aqueous Medium
Self-assembly of metal-polyphenolic network on biomass for enhanced organic contaminant capturing from water with a high cost-to-benefit ratio
Semiconducting Polymers Based on Asymmetric Thiadiazoloquinoxaline for Augmented In Vivo NIR-II Photoacoustic Imaging
Separation of indium and tin from ITO powders with short-chain dicarboxylic acid-ChCl deep eutectic solvents
SERS-Based Sensor Using Subnanometric Copper–Silver Mixed Clusters Ag(8–n)Cun (n = 0–8) for Pyridine
Shape Dependence of Photoresponsive Molecular Crystals Composed of Naphthyl Acrylic Acid Stimulated by Solid-State [2 + 2] Photocycloaddition
Shedding light on the composition and fading mechanisms of dye molecules in Phellodendron amurense Rupr. Dyed silk
Shedding light on the strength, nature, and cooperativity-anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds
Side-Chain Engineering in Small-Molecule Hole Transport Layer Materials for High-Performance QD-LEDs
Significant Enhancement of Reverse Saturable Absorption Ability via Pt(II) Incorporation into the Conjugated Backbone
Significant room-temperature phosphorescence enhancement induced by matrix complexes
Simple Preparation of Heat-Resistant Energetic Materials Based on [5,6,5] Tricyclic Fused-Ring Skeletons and Evaluation of Their Energetic Performance
Simulation study on functional group-modified Ni-MOF-74 for CH4-N2 adsorption separation
Simultaneous Degradation, Dehalogenation, and Detoxification of Halogenated Antibiotics by Carbon Dioxide Radical Anions
Simultaneous Enhancement of Thermal Stability and Preferred Isomer Enrichment in Difenoconazole
Singlet oxygen promoted high mineralization of pharmaceutically active contaminants via persulfate-assisted mAg3PO4@g-C3N4 photocatalysis
Site-specific albumin tagging with NIR-II fluorogenic dye for high-performance and super-stable bioimaging
Size effects and electronic properties of zinc-doped boron clusters Zn (n = 1–15)
Size-dependent linear and nonlinear optical responses of silicon clusters
Softeners doped with asphaltene dispersants acting in synergy with resins-Molecular mechanisms underlying asphalt rejuvenation
Solid-state effect on the luminescence mechanism of thermally activated delayed fluorescence with aggregation induced emission
Solid-State Emissive meso-Aryl-Alkyl-Substituted and Heteroatom-Mixed BOPPY Dyes
Solubility of N-Acetyl-L-glutamine in twelve Mono-solvents-Characterization, Determination, Analysis, and model correlation
Soluble metal porphyrins - zero-valent zinc system for effective reductive defluorination of branched per and polyfluoroalkyl substances (PFASs)
Solute solvent interaction study on 9,9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies
Solvation model, vibrational analysis, electronic level, non-covalent interactions and molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters
Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3-carbinol
Solvent role in molecular structure level, structural and topology investigations, molecular docking and antimicrobial activity studies on sulpha drug derivative
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer
Solvent-Mediated Chiral Self-Assembly of Nanosized π-Conjugated Polyhedral Oligomeric Silsesquioxane toward Full Spectrum Luminescence
Solvents (Polar and non-polar) molecular interaction, antibonding & nonbonding, thermodynamic and MD simulation analysis on 1-(4-Aminophenyl)-4-(4-methoxyphenyl) piperazine ? Antipsychotic drug
Solving the problem of the 'third phase' in the extraction process by regulating the formation of micelles
Some Co(II)-Schiff base complexes as promising anticancer agents-A DFT and molecular docking study
Spectrophotometric and DFT study of Germanium(IV) interaction with 6,7-dihydroxy-2,4-diphenyl-1-benzopyran-1-ium bromide in solutions
Spectroscopic characterization and quantum chemical calculations on Favipiravir-Guanine biomolecular complex
Spectroscopic characterization of carbon monoxide activation by neutral chromium carbides
Spectroscopic Characterization of Highly Excited Neutral Chromium Tricarbonyl
Spectroscopic characterization, DFT calculations, antimicrobial activity, and molecular docking studies of 5-methoxy-1H-benzo[d]imidazole and its Ag(I) complex
Spectroscopic characterization, DFT, antimicrobial activity and molecular docking studies on 4,5-bis[(E)-2-phenylethenyl]-1H,1'H-2,2'-biimidazole
Spectroscopic characterizations, RDG and docking study of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H pyrozol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
Spectroscopic, quantum computational, topological, f*ckui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method
Spin effect on redox acceleration and regioselectivity in Fe-catalyzed alkyne hydrosilylation
Sr-centered monocyclic carbon ring Sr@C14 A new stable cluster
Stability and Electronic Properties of 1D and 2D Ca@C60 Oligomers and Polymers
Stability and Electronic Properties of Mixed Rare-Earth Tri-Metallofullerenes YxDy3–x@C80 (x = 1 or 2), Molecules
Stabilization of Ring Structures of C9 with the Doping of a Metal Atom An Ab Initio Study
State-selective dissociative double ionization of CH3I and CH2I2 via I 4d core-hole states studied by multi-electron–ion coincidence spectroscopy
Steering electrophilic N center in ionic liquid for efficient oxidative capture of elemental mercury
Stereoselective transport of 2-aryl propionic acid enantiomers in porous media subjected to chiral organic acids
Steric Control of Luminescence in Phenyl-Substituted Trityl Radicals
Stoichiometry validation of supramolecular complexes with a hydrocarbon cage host by van ’t Hoff analyses
Strengthening of Noncovalent Bonds Caused by Internal Deformations
Strong, Tough, and Heat-Resistant Isohexide-Based Copolycarbonates-An Ecologically Safe Alternative for Bisphenol-A Polycarbonate
Structural alterations on copper cages containing hydrides coordinated to the central Pd(0)
Structural and electronic properties of medium-sized magnesium cluster anions doped with two beryllium atoms
Structural characterization of lignin fractionated by acidic deep eutectic solvents and fabrication of lignin nanoparticles from Camellia Oleifera shell
Structural confirmation of position isomers 2-(2-methylaminoprolyl)benzofuran and 5-(2-methylaminopropyl)benzofuran-a combined mass spectrometric and computational study
Structural Elucidation and Release Enhancement of the Florfenicolβ-Cyclodextrin Inclusion Complex
Structural elucidation and various computational studies for quantitative investigation of intermolecular interactions in pyridine-2,6-dicarboxylic acid and its di-hydrate
Structural evolution and electronic properties of cerium doped germanium anionic nanocluster CeGen? (n?=?5–17)
Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells
Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications
Structural, fluorescent and theoretical studies of a more flexible salamo-type ligand and its uncommon tetranuclear chloride-bridged nickel(II) complex
Structural, spectral analysis, reactivity, topological and pharmacological investigations on an antihistamine agent
Structural, spectroscopical, electronic, non-linear optical characterization and antioxidant activity of 2-hidroxychalcones para-derivatives
Structural, topological, vibrational, and electronic analysis, and ADMET study of Methyl-2-(4-isobutylphenyl)propanoate
Structurally diverse 1,2-diarylpropanes from the fruit of Crataegus pinnatifida and the investigation on their mirror-image ECD spectra with the same absolute configurations
Structure and Interaction in 2D Organized Assembles of Cationic Lipids with Tryptophan
Structure and properties of new composites composed of the all compound molecule cyclocarbon and the polynitrogen molecule pentazole
Structure and properties of new composites composed of the all compound molecule cyclo[18]carbon and the polynitrogen molecule pentazole
Structure and properties variations of regenerated cellulose fibers induced by metal ion impurity
Structure elucidation, DFT and IRI computational investigations of a novel 4-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)2,6- dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
Structure, stability and reactivity of inverse sandwich complexes M-Be3-M and M-Zn3-M (M?=?Li, Na, K, Cu, Ag, Au)
Structure-dependent H-abstraction kinetics on heterorings
Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory
Structures and hydrogen bonds of -SO3H functionalized acid ionic liquids
Structures of Ni-doped Bn (n = 1–13) clusters-A computational study
Study of catalytic activity of methylene bridged dicationic -SO3H functionalized imidazolium phosphom*olybdate hybrids for one pot sequential synthesis
Study of Different Interactions in Piperazine Benzoate and its Effect on Biological Properties
Study of molecular mechanism and extraction performance evaluation for separation of phenolics from alkaline wastewater through synergistic extraction
Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent-Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction
Study of supramolecular organic frameworks for purification of hydrogen through molecular dynamics simulations
Study of the catalytic pyrolysis mechanism of guaiacol over seaweed-derived carbon catalyst-Based on density function theory and machine learning
Study of the experimental and microscopic mechanism of the removal of phenolic compounds from wastewater based on hydrophobic deep eutectic solvents
Study of the microscopic mechanism of stepwise charge injection in co-sensitive DSSCS in the framework of D-PI-A dye and chlorophyll
Study on gas phase reaction mechanism of HCN and H2H2O based on density functional theory
Study on inherent characteristics of asphalt regenerating agents
Study on multiscale structures and digestibility of cassava starch and medium-chain fatty acids complexes using molecular simulation techniques
Study on separation of acetonitrile and methanol azeotropic system using tetraethylammonium chloride-based deep eutectic solvents
Study on separation of methanol and dimethyl carbonate azeotropic system with deep eutectic solvents
Study on solvent effect and coordination characteristics of two different types of Cu(II) salamo-salen-salamo-hybrid complexes
Study on the direct current properties of ultraviolet crosslinked epdm rubber
Study on the interaction of tannins and salivary proteins affecting wine aroma volatility
Study on the mechanism of extractive distillation separation of cyclohexane-ethanol azeotrope based on ionic liquid
Study on the Microscopic Mechanism of the Grain Refinement of Al-Ti-B Master Alloy
Study on the saltiness-enhancing mechanism of chicken-derived umami peptides by sensory evaluation and molecular docking to transmembrane channel-like protein 4 (TMC4)
Study on the synthesis mechanism of pyrazoles via [3+2] cycloaddition reaction of diazocarbonyl compounds with enones without leaving groups
Study on the treatment of co*king wastewater biochemical effluent by Fenton-like system based on natural pyrite
Study on viscosity mechanism of caffeine crystallization solutions
Substituent effects on the coordination of benzo-21-crown-7 and dibenzo-21-crown-7 with cesium
Substituent effects on the emission quantum efficiency in pyrene-based luminogens featured two-photon absorption-A theoretical and experimental study
Substituent effects on the ESIPT process and the potential applications in materials transport field of 2′-aminochalcone derivatives
Sufficient driving force for quinoidal isoindigo-based diradicaloids with tunable diradical characters
SULFATION OF BIRCH WOOD XYLAN WITH SULFAMIC ACID IN THE PRESENCE OF ACTIVATORS-EXPERIMENT AND THEORY
Sulfur and chloride co-doped g-C3N4 in photocatalytic peroxymonosulfate activation for enhanced acetaminophen removal
Super-Defects in Superatomic Crystals
Superalkali-alkaline earthide ion pairs of δ+(AM-HMHC)-AM’δ- (AM = Li, Na & K; AM’ = Be, Mg & Ca) possessing large NLO responses
Superatomic Ag58 nanoclusters incorporating a [MS4@Ag12]2+ (M?=?Mo or W) kernel show aggregation-induced emission
Superatomic Aromaticity in Cyclic Superatomic Molecules-Ligand-Protected Penta-Icosahedral [M@Au11]5 (M = Au, Pt) Clusters
Superior dielectric energy storage performance for high-temperature film capacitors through molecular structure design
Supported Ionic Liquid Membrane with Highly-permeable Polyamide Armor by In Situ Interfacial Polymerization for Durable CO2 Separation
Supramolecular Assemblies involving Unusual N(nitrile)???π(fum) and Nitrile-Nitrile non-covalent contacts in Fumarato and Succinato bridged Polymers of Co(II) and Ni(II)
Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex
Supramolecular compounds assembled from the heteroleptic tetrahedral complex [{CpMo(CO)2}2(μ,η2-AsSb)] and metal salts
Supramolecular Interaction between Berberine Hydrochloride and Baicalin in Aqueous Solution
Supramolecularly Dimeric Assemble of Planar Cu13 Clusters Controlled by the Length of Spacers of Diphosphine
Surface engineered carbon quantum dots for efficient photocatalytic hydrogen peroxide production
Surface modification of transition metals (TM Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors
Switchable deep eutectic solvent as green and efficient media for liquid-phase microextraction of phenoxyacetic acid herbicides in water and food matrices
Symmetry-breaking charge separation in a null-excitonic 3-dimensional rigid nonconjugated trimer
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC?=?Y···HO···H2O2 complexes (X?=?N, P, As and Sb; Y?=?O, S and NH)
Synergic Delocalized-Conjugate and Electron-Deficient Effect and Mesoporous Channel Promote Photocatalytic Coupling H2 Evolution with Benzyl-Alcohol Oxidation
Synergistic catalytic biomass-H2O gasification for H2 production and biochar etching mechanism-Experimental and DFT studies
Synergistic effect of carbon dopants on photoinduced water?splitting on graphitic carbon nitride
Synergistic Effect of Small Molecular Organic Matter and Functional Groups in Coal on Methane Adsorption
Synergistic Intramolecular Non-Covalent Interactions Enable Robust Pure-Blue TADF emitters
Synergistic mechanism of ternary green corrosion inhibitors for N80 steel in 20 wt% HCl solution-encapsulation and transportation of vanillin through micelles formed by ionic liquids
Synergistic modulation of hydrogen bond network reconstruction and pH buffering of electrolyte enables highly reversible Zn anode
Synergistic Potential of Zidovudine Drug Encapsulating in g-C3N4 Nanosheet-A Quantum Mechanical Investigation for Enhanced HIV-AIDS Therapy
Synergistic regulation of chloride anion recognition using a triple-functional sites receptor with two different cationic effectors
Synergistic silver doping and N vacancy promoting photocatalytic performances of carbon nitride for pollutant oxidation and hydrogen production
Synergistic strategies of metallization and redox coupling to enhance the quantum yield and recyclability of porphyrin COF
Synergy between electron donor and steric hindrance in Alkylated-Piperazine absorbents for efficient CO2 capture
Syntheses, crystal structures, and energetic properties of four cyclo-pentazolate salts [NHn(CH3)4-n]+N5? (n = 0～3)
Synthesis and analysis of a novel phospho-nitrile flame retardant for cotton fabric
Synthesis and Characterization of an All-Germanium Analogue of Cyclobutane-1,3-diyl
Synthesis and Characterization of Pyrazole-Triazolone Compound with Exceptional Heat Resistance
Synthesis and dyeing performance of novel heterocyclic azo disperse dyes for polylactic acid fiber
Synthesis and high-temperature energy storage performances of fluorinated polyimides
Synthesis and mechanism of quaternary ammonium Salts based on porphyrin as high-performance copper levelers
Synthesis and photophysical properties of dinuclear N-heterocyclic carbene (NHC) copper(I) complexes and their application to photoluminescent light-emitting diodes and anti-counterfeiting
Synthesis and property of an O-doped aromatic belt
Synthesis and Reactions of 3-Amino-5,6-Dimethyl-l,2,4-Triazine-DFT Studies, ADME Assay, and Molecular Docking on the new l,2,4-Triazine Derivatives
Synthesis and Spectroscopic Studies of Rhenium Tetraarylporphyrin Complexes
Synthesis and Study of Steering of Azido-tetrazole Behavior in Tetrazolo[1,5-c]pyrimidin-5-amine-Based Energetic Materials
Synthesis of (5-Iminio-4,5-dihydro-1,3,4-oxadiazol-2-yl)tetrazol-1-ide-Zwitterionic Compound Containing Tetrazole Anion
Synthesis of 2-amino-5-methylpyridinium tetrachloridocadmate(II) (C6H9N2)2[CdCl4]
Synthesis of a 50-electron triangular ruthenium cluster containing a μ3-methylidyne ligand via the fragmentation of the Ru2 skeleton
Synthesis of a Low Metal-Corrosive and High-Antibacterial Effective Guanidine Salt Oligomer via Ion Exchange
Synthesis of asymmetric cationic zinc porphyrin photosensitizer containing thiophene group for photodynamic therapy in vitro and theoretical calculation of DFT
Synthesis of cyanated naphthalene diimide?Hydroazaacenes-Amphoteric-redox, low-lying LUMO
Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds-molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies
Synthesis of High Purity 1,3-bis-(3-Sulfonic acid)propyl Imidazolium Ionic Liquids
Synthesis of inter-[60]fullerene conjugates with inherent chirality
Synthesis of magnetic bifunctional monomer molecularly imprinted polymers for highly selective separation of pacl*taxel from Taxus cuspidata
Synthesis of magneto-thermal biresponsive temperature-sensitive copolymer-inorganic hybrid green nanoemulsifier with tunable LCST behavior
Synthesis of new [6]helicene derivatives for OLED applications. Experimental photophysical and chiroptical properties and theoretical investigation
Synthesis of novel supramolecular selenomolybdate as anticancer agents-An experimental and DFT Computational Analysis
Synthesis of Phosphinoboranes via Coordination-Induced Bromine Abstraction of an Isolable Phosphinyl Radical with Bromoboranes
Synthesis of Ultramicroporous Zeolitic Imidazolate Framework ZIF-8 via Solid State Method using a minimum amount of deionized water for high greenhouse gas adsorption
Synthesis, biological activity, and binding modes of novel guanidino-containing neonicotinoid derivatives
Synthesis, biological activity, X-ray crystallographic, DFT calculations and molecular dynamics simulation studies of 2-phenylthiazole-1,3,5-triazine derivatives
Synthesis, characterization and solvent effects on the electronic properties and non-linear optical activity of acridine-1,8-diones-proline based fluorescent probe
Synthesis, Characterization, and Anticancer Potential of Pyrene-Appended Schiff Base Tin(IV) Complexes
Synthesis, characterization, and comprehensive computational analysis of aromatic hydrazone compounds
Synthesis, characterization, and electronic structure of Bioactive Vanillin based fluorescent Schiff bases
Synthesis, characterization, and gas (SO2, CO2, NO2, CH4, CO, NO, and N2) adsorption properties of the CTF-1 covalent triazine framework-based porous polymer
Synthesis, Characterization, and Properties of Sila-Annulated Phenanthrene Imides
Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(II)-Salen complex
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Computational Investigations and Molecular Docking Studies of (Z)-3-N-(methyl)-2-N’-(4-methoxyphenylimino)
Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of (2e)-3-(dimethylamino)-1-[5-methyl-1-(4-nitrophenyl)-1h-1,2,3-triazol-4-yl]prop-2-en-1-one
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate
Synthesis, Crystal Structure, Hirshfeld Surface and Computational Analysis of Bis-[2-(3,4-dihydroxyphenyl)-4,5-diphenyl-1H-imidazol-3-ium] Oxalate Ethanol Solvate
Synthesis, crystal structure, quantum chemical computation and molecular docking analysis of 1-(4(tert-butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone
Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System
Synthesis, mesophase behavior, and computational studies of dimers composed of three-ring rod-shaped ester-imine linkage monomeric unit
Synthesis, Molecular structure, Experimental and Computational studies, Nonlinear Optical Properties of Amaranth dye doped L-Lysine Sulphate (ALLS) Semiorganic Crystal
Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-like Pyrenyl-o-Carborane
Synthesis, Photophysical, and Optical Limiting Properties of Twistacene-Functionalized Arenes
Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
Synthesis, Spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis(8-hydroxy quinoline) salicylate salicylic acid
Synthesis, spectroscopic, SC-XRD, DFT, RAHBs, RDG, molecular docking and in vitro anticancer evaluation of ethyl 1,2,5,6-tetrahydro-4-hydroxy-2,6-diphenylpyridine-3-carboxylate
Synthesis, Structural Characterization, and Quantum Chemical Study of the 7-Acetyl-5-nitrobenzofurans as Anticancer Agents with Antioxidant Properties
Synthesis, Structural Characterization, Hirschfeld Surface Analysis, Density Functional Theory, and Photocatalytic CO2 Reduction Activity
Synthesis, structural characterizations, in vitro biological evaluation and computational investigations of pyrazole derivatives
Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO)-acridine
Synthesis, Structure, and Bonding of Group 8 Transition Metal Germyl Complexes, [CpxM{κ2-Ge,S-GeCl2C7H4NS2}(PPh3)] (M = Ru or Os)
Synthesis, topology, molecular docking and dynamics studies of o-phenylenediamine derivative
Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative
Synthesis, vibrational and thermal studies of new 3,3′-dibutyl-1,1′-(1,4-phenylenedimethylene)-bis (1H-imidazolium) ionic liquids
Systematic study of the structure-property relationship of C24N24 nanoclusters for the detection and electrochemical sensing of chemical warfare agents
Systematic surface bowing in 2D III-nitride monolayers
Tackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures
Tailoring of centric extent fullerene-free acceptors to improve photoelectric properties of organic solar cells
Tailoring Solvation Solvent in Localized High-Concentration Electrolytes for Lithium Sulfurized Polyacrylonitrile
Tailoring Surface Defects to Enhance PBX Surface Adhesion through Autologous Surface Molecular Reconfiguration
Tailoring the donor moieties in TPA-based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties
Tailoring the Dynamics of Excited-State Charge Transfer through Conformational Engineering to Improve Second Near-Infrared Fluorescence
Taming cyclo-pentazolate anions with a hydrogen-bonded organic framework
Tandem Electrochemical Oxidation of Polycyclic Aromatic Amines Towards Carbazoles and Phenazine-based Aza-helicenes
Target-specific modification of diethylenetriamine with hydroxyalkyls-Efficient absorbents for CO2 capture
Temperature response behavior of poly(1-vinyl-3-methylimidazole dimethyl phosphate-co-N-isopropylacrylamide) in aqueous and ester solutions driven by hydrogen bonding
Temperature-Modulated Interfacial Synthesis of Fully Aromatic Polyurea for Superior Solvent Thermal-Resistant Separation
Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital
Terahertz fingerprint reveals the effect of alcohols on sodium ions hydration shell
Tetracoordinate or tricoordinate？ Planar tetracoordinate nitrogen in the NBe4H4? cluster stabilized by multicenter bonds
Tetrel Bonding of the Carbenium Ion Forms a Pentacoordinate Carbon Atom
The application of halogenated 3,3′-dimethyl-9,9′-bianthracene derived materials in deep-blue OLEDs
The co*king mechanism of conjugated radicals and its inhibition by additives-ReaxFF simulations and quantum chemical calculations
The construction of Z-scheme heterojunction ZnIn2S4@CuO with enhanced charge transfer capability and its mechanism study for the visible light degradation of tetracycline
The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects
The Effect of Intermolecular Interactions on the Dissolution Property of Aripiprazole
The effect of the number of conjugated C=C bonds on the ESIPT and ICT reactions of SNCN derivatives
The effects of side chain engineering on the morphology and charge transport of A-DA1D-A type of non-fullerene acceptor
The future of drug Monitoring-Highly selective ratiometric sensing of mefenamic acid by simple AIEE active probe supported through Extensive fluorometric and DFT studies
The geometry, electronic and magnetic properties of ZrnNi (n = 2-14) clusters
The impact of electronic effect on the dissociation mechanism of oxadiazole-based regioisomeric energetic materials
The influence of catalyst structure on acidic strength of –SO3H groups for alkyl levulinate synthesis from biomass–derived feedstocks using sulfonic acid functionalized flexible MOF catalyst
The influence of cyclodextrin on hydrophobicity of pipeline and asphalt distribution-A green and efficient corrosion inhibitor
The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors
The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores
The Molecular Structural Analysis of Biologically Important Catechol Molecule-An Integrative Perspective from Experiments and Futuristic Tools
The molecular structure and spectroscopic properties of formaldoxime (CH2NOH)
The nature of the N-O bond in amine oxides
The photodynamic approach to the molecular-level origin of metal-guided photochromism and ultrafast absorption spectroscopy
The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion
The reactivation kinetic analysis, molecular docking, and dynamics of oximes against three V-type nerve agents inhibited four human cholinesterases
The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field
The removal of tar and the production of methane-rich gas from biomass hydrogen pyrolysis by using biochar-based catalysts
The role of a small molecular dipole moment for efficient non-doped deep blue thermally activated delayed fluorescence emitters
The Role of Base in Reaction Performance of Photochemical Synthesis of Thiazoles
The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids
The Single Metal Atom (Ni, Pd, Pt) Anchored on Defective Hexagonal Boron Nitride for Oxidative Desulfurization
The structural and electronic split-Boron vs aluminum hydrides
The structure–activity relationships of reaction heat in secondary amine aqueous solutions for CO2 capture
The Synchronous or stepwise Mechanism？ a theoretical study on the Excited-State double proton transfer properties of shikonin and acetylshikosin
The synergistic nucleation of iodous acid and sulfuric acid-A vital mechanism in polluted marine regions
The Thiadiazole Ring (THD) Is a Building Block for Potential Inhibitors of the SARS-CoV-2 Main Protease (Mpro)
The σ+π dual aromaticity of typical bi-tetrazole ring molecule TKX-50
Theoretical Analysis of Selectivity Differences in Ketoreductases toward Aldehyde and Ketone Carbonyl Groups
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells
Theoretical and electrochemical analysis of halogenated salmphen-type dinuclear copper(II) complex
Theoretical and experimental insights into electrooxidation degradation of bisphenol A
Theoretical and experimental study of 5-ethoxymethylfurfural and ethyl levulinate production from cellulose
Theoretical and experimental study of a new antioxidant xanthone-Solvent and intramolecular hydrogen bond effects
Theoretical and experimental study on the N2O reduction by H2 over char decorated with transition metal at low temperatures
Theoretical calculation of alkaline hydrolysis of heterobifunctional reactive dye-cellulose compounds
Theoretical calculation on degradation mechanism of novel Copolyesters under CALB Enzyme
Theoretical design of alkaline earthides M+(36 adz) Be? (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency
Theoretical design of polyazole based ligands for the separation of Am(III) Eu(III)
Theoretical exploration of the phenolic compounds’ inhibition mechanism of heterocyclic aromatic amines in roasted beef patties by density functional theory
Theoretical explore of bridge and donor engineering for novel naphthalimide based photosensitizers for two-photo photodynamic therapy
Theoretical insight into NO formation and reduction at biochar N-sites-Influence of different oxygen-containing functional groups
Theoretical insight into the chemo-absorption mechanism of amino acid ionic liquids on CO2
Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon
Theoretical insight into the effect of the packing modes on the room-temperature phosphorescence phenomenon in 5,5-dioxide phenothiazine derivatives crystals
Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures
Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs
Theoretical Insights into N-Glycoside Bond Cleavage of 5-Carboxycytosine by Thymine DNA Glycosylase
Theoretical insights into photoinduced excited-state behaviors for the novel CHPPhl fluorophore
Theoretical Insights into the Effect of Different Numbers of Thiophene Groups on Hydrogen Bond Interaction and Excited-State Intramolecular Proton-Transfer Process for Flavonoid Derivatives
Theoretical insights into the extraction behaviors of neptunium(VI) and plutonium(IV) based on the structure of organophosphorus ligands
Theoretical Insights into the Photophysical Properties of 4CzIPN Doped in Different Hosts
Theoretical Insights into the Structural and Optical Properties of D?π–A-based Cyanostilbene Systems of α and β Variants
Theoretical insights on highly efficient X-shaped near-infrared thermal activation delayed fluorescence emitter
Theoretical investigation into the effect of atomic electronegativity related chalcogen on ESIPT behaviour for the novel biphenyl-modified 2-(2’-hydroxyphenyl)benzothiazole compounds
Theoretical Investigation of a Coumarin Fluorescent Probe for Distinguishing the Detection of Small-Molecule Biothiols
Theoretical investigation of formaldehyde recognition by aluminum nitride nanoclusters Al12N12 a DFT approach
Theoretical investigation of high energy density materials based on trinitromethyl substituted 1,3-diazete
Theoretical investigation of substituted end groups in thiophene-phenyl-thiophene (TPT) derivatives for high efficiency organic solar cells
Theoretical investigation of triphenylamine anthradithiophene based systems as potential organic hole transport materials for perovskite solar cells
Theoretical Investigation on excited dipole bound states of alkali-containing diatomic anions
Theoretical investigation on heats of formation, detonation properties and sensitivities of TANPy based energetic materials
Theoretical investigation on interacting zones of certain flavones
Theoretical investigation on the N, O-hybrid donor ligands formed by pyridine rings and ester groups for extraction separation of actinides (III)
Theoretical investigation on the “turn-on” mechanism of a novel fluorescent probe TB-N2H4-Twisted intramolecular charge transfer and excited-state dual proton transfer
Theoretical investigations of pharmacological activities and solvent effect on structural and nonlinear optical properties of new methyl (E)-3-(2,3,4-trimethoxybenzylidene)dithiocarbazate
Theoretical perspective for hydrostatic pressure responsive mechanism of room temperature phosphorescence molecules
Theoretical perspective for structural isomerism effect on photoelectric properties of organic room temperature phosphorescence molecules
Theoretical perspectives on the reduction of Pu(IV) and Np(VI) by methylhydrazine in HNO3 solution
Theoretical Prediction and Comprehensive Characterization of an all-Nitrogenatomic Ring, Cyclo[18]Nitrogen (N18)
Theoretical screening into Urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S
Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells
Theoretical screening of single-atom doped M-N4-graphene for the efficient captures of fission gas Xe
Theoretical spectroscopic electronic elucidation with polar and non-polar solvents (IEFPCM model), molecular docking and molecular dynamic studies on bendiocarb -antiallergic drug agent
Theoretical study for the reaction of fission products Cs and I elements with steam in the HTR-PM primary loop
Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds
Theoretical Study of Am(III) and Eu(III) Separation by a Bipyridyl Phosphate Ligand
Theoretical study of double antiaromatic structure - cyclo[16]carbon
Theoretical study of optoelectronic performance of hole-transporting material quinoxaline-based with architecture (D-A-D) in perovskite solar cells
Theoretical study of the effect of D-A type polymer donors on the performance of Y6-based organic solar cells
Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C3N4)
Theoretical study of trimethylamine adsorption on the linear and cyclic polymers and the e?ect of pore size
Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine
Theoretical study on ESIPT mechanism for 5’-amino-2-(2’-hydroxyphenyl) benzimidazole probe in detecting phosgene
Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods
Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions
Theoretical Study on Functionalizing A–D–A Type Non-Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells
Theoretical Study on the Construction of Efficient Electron Transport Materials with A–DA′D–A Structures toward Efficient Perovskite Solar Cells
Theoretical study on the effect of H2O on the formation mechanism of NOx precursors during indole pyrolysis
Theoretical study on the effect of naphthalene modifications on the ESIPT mechanism and photophysical properties of benzimidazoles
Theoretical study on the effects of substituents and solvent polarity on the ESIPT properties and electronic spectra of 2-((E)-(naphthalene-3-ylimino)-methyl) phenol derivatives
Theoretical Study on the Influence of substitution Position on the Luminescence Properties and Charge Transfer Characteristics of Thermally Activated Delayed Fluorescent Molecules
Theoretical study on the P–N bond dissociation enthalpy in phosphamide and phosphoramidate flame retardants
Theoretical Study on the Reaction between Carcinogenic 2,5-Dichloro-1,4-benzoquinone and tert-Butyl Hydroperoxide
Theoretical study on the structures and properties of (HF)nH2O (n?=?1–9) composite clusters
Theoretical Study on the Structures and Stabilities of CunZn3O3 (N = 1 – 4) Clusters
Theoretical study on Ｒaman，UV absorption spectrum and microstructure of gatifloxacin
Therapeutic Delivery Potential of Covalent Organic Framework (COF)-Intuition from Theoretical Calculations
Thermal hazard evaluation and risk assessment of 1-allyl-3-methylimidazole nitrate ionic liquid
Thermal, mechanical and topological studies on single crystal of propyl-p-hydroxybenzoate
Thermally Activated Photochromism-Realizing Temperature-Gated Triphenylethylene Photochromic Materials
Thermally Stable and Chemically Recyclable Poly(ketal-ester)s Regulated by Floor Temperature
Thermodynamic and molecular insights into the separation of ethanol-ethyl propionate by extraction using low transition temperature mixtures
Thermodynamic and molecular mechanisms of ionic liquids for acetylene dehydration
Thermodynamic and quantum chemical investigation of MIBK as a liquid phase extraction solvent for separating pyridine compounds from water
Thermodynamic properties of TPAC-EG deep eutectic solvents-A study based on the IGC method with molecular simulations
Thiosemicarbazone Mixed-Valence Cu(III) Complex against Lung Adenocarcinoma Cells through Multiple Pathways Involving Cuproptosis
Tin-oxo nanoclusters for extreme ultraviolet photoresists-Effects of ligands, counterions, and doping
Toward the Searching for New Photosensitizers for DSSC-Theoretical Study of Both Substituted Zinc (II) and Si (IV) Phthalocyanines
Toxicology Studies of Anisole and Glyoxylic Acid Derivatives by Computational Methods.png
Tracking of the conversion and transformation pathways of dissolved organic matter in sludge hydrothermal liquids during Cr(VI) reduction using FT-ICR MS
Transesterification of Dimethyl Carbonate with Ethanol Catalyzed by Guanidine A Theoretical Analysis
Transforming graphdiyne-like boron nitride monolayer into single-atom adsorbent for CO2 adsorption
Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system
Trapping and Reversing Neuromuscular Blocking Agent by Anionic Pillar[5]arenes-Understanding the Structure-Affinity-Reversal Effects
Triazole and methylthio modified covalent organic frameworks for enhancing Hg(II) adsorption from water
Triel Bonds between BH3-C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors
Triiodide-Based Chair-Like Copper Complex Assembled by Halogen Bonding
Tuning the emission of anti-rigidochromic fluorophore by alternating the polymer matrices for advanced data encryption
Tuning the heterostructure improves the catalytic activity of recyclable nanozymes for efficient absorption and degradation of norfloxacin-contaminated water
Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modification
Twisted vibration of Aza-azulene promotes ultra-fast triplet-singlet up-conversion for extremely stable red electroluminescence
Two adamantan-1-amine-based scaffolds-Synthesis, crystallographic synthons, TD-DFT calculations, in-depth molecular docking ADME T simulations
Two Completely Non-Fused Ring Acceptors Working in an Alloy-Like Model for Efficient and Stable Organic Solar Cells
Two halogenated coplanar Schiff base complexes-Insights into the Impact of Halogen Substitution on Intermolecular Interactions via Theoretical Calculations
Two Polymorphs of a New AIEgen from Transition-metal-free Cross-coupling Reactions-A Combined Experimental and Crystal Structure Prediction Study
Two-Dimensional Central Fused Ring Enabled High-Performance Quad-Rotor-Shaped Nonfullerene Acceptor Materials
Two-dimensional heterostars from nanographene and group-III nitrides for efficient spin filters-Spintronic and quantum transport properties
Two-dimensional III-nitrides-A comprehensive DFT and thermodynamics studies
Two-dimensional MXene-MOFs heterojunction nanosheets as confinement hosts for dendrite-free lithium metal anodes
Types of Noncovalent Bonds within Complexes of Thiazole with CF4 and SiF4
Ultralong organic room-temperature phosphorescence modulated by balancing intramolecular charge transfer and localized excitation character of excited states
Ultrasensitive L-methionine functionalized AuNPs for colorimetric and UV–vis dual-mode parallel detection of As3+, Cd2+ and Hg2+
Ultrasound synergistic iron-nitrogen biocarbon activated persulfate to ofloxacin degradation
Ultrastable Anion Radicals in Ligand-Dimerized Frameworks for Self-Accumulated Electrochemiluminescence
Unconventional Surface Doping Effect on the Spin State of an Adsorbed Magnetic Molecule
Unconventionally microspheric quasi-solid electrolyte interface approach for durable and highly reactive phosphorus for lithium-ion storage
Uncovering the selectivity mechanism of phosphodiesterase 7A-8A inhibitors through computational studies
Understanding Bonding Nature of α-Keggin Polyoxometalates [XW 12 O 40 ]n (X = Al, Si, P, S)
Understanding into interfacial properties and reactivity of COFs toward accelerating Menshutkin SN2 reaction
Understanding Lignin Dissolution with Urea and the Formation of a Lignin Nano-Aggregate
Understanding Structure, Hydrogen Bonding, and Hydrogen Transfer in 1,3-Disubstituted Imidazolium Aggregations
Understanding the adsorption properties of CO2 and N2 by a typical MOF structure-Molecular dynamics and weak interaction visualization
Understanding the Ageing Processes of Electrolytes in Aqueous Magnesium Batteries Using Radiation Chemistry
Understanding the bonding and aromaticity of [Au3{C4H4(X)4E}3]- (X=CF3, CN, BO; E= Si, Ge)
Understanding the Enzyme (S)-Norcoclaurine Synthase Promiscuity to Aldehydes and Ketones
Understanding the impact of ash metal components for the characteristics of CaSO4 (010) surface during chemical looping hydrogen production
Understanding the interactions between anticancer active molecules Cp2TiCl2 and Cp2VCl2 and E@Al12 (E = C, Si) clusters using density functional theory calculations
Understanding the Positive Role of Ionic Liquids in CO2 Capture by Poly(ethylenimine)
Understanding the Second & Third Order Nonlinear Optical Responses of M@b66-64 Al12N12-A Comprehensive DFT and TD-DFT Study
Unexpected influence of metallamacrocyclic architecture of heterometallic pyrazinehydroximate Cu(II)-Bi(III) and Cu(II)-La(III) complexes
Unexpected Longer T1 Lifetime of 6-Sulfur Guanine than 6-Selenium Guanine-Solvent Effect from Hydrogen Bond to Brake the Triplet Decay
Unintended polyhalogenated carbazole production during advanced oxidation of co*king wastewater
Unlocking Multicolor Emissions in the Crystalline State through Dimerization and Configurational Transformation of a Single Fluorophore
Unlocking the potential of phenolated kraft lignin as a versatile feed additive
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors
Unlocking the Power of Inula Viscosa Essential oil-A Green Solution for Corrosion Inhibition in XC48 Steel within Acidic Environments
Unraveling complexation and enantioseparation of a new chiral-at-uranium complex to chiral pesticides R-S-malaoxons
Unraveling hydrogen bond interactions between ketoconazole and imidazolium-based ionic liquids-An experimental and theoretical study
Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in NiII Porphyrin Hydrides Using DFT Method
Unraveling molecular loss processes for dielectric polymers in the Terahertz frequency range
Unraveling the coordination behavior and transformation mechanism of Cr3+ in Fe–Cr redox flow battery electrolytes
Unraveling the Degradation Mechanism and Interaction Mechanism of Ofloxacin Based on Reactive Oxygen Species via Electrochemically Activating Peroxymonosulfate
Unraveling the inhibitory potential of fatty acids from Cola lepidota seed against monoclonal antibody Fab fragment (9F8) (3VG0)
Unraveling the Molecular Mechanism of H2O2 Production on Au–Pd Nanoalloy Surfaces
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes
Unravelling ligand topology effect on the binding of oxygen reduction reaction intermediates on Fe-Nx-C single-atom catalysts
Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations
Unravelling the Competition between Internal Conversion and Intersystem Crossing in Twisted molecule 9-Phenylacridine by Femtosecond Time-resolved Spectroscopy
Unravelling the effect of molecular interactions on macroscale properties in Sustainion anion exchange membrane (AEM) under hydrated conditions using MD simulations
Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid X-ray Structure, Quantum Chemical, and In Silico Studies
Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid-X-ray Structure, Quantum Chemical, and In Silico Studies
Unveiling ionic structure in the LiF-NdF3 molten salt system as determined by Raman spectroscopy and quantum chemical calculations
Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries-A DFT-D3 study
Unveiling Structural Features, Chemical Reactivity, and Bioactivity of a Newly Synthesized Purine Derivative through Crystallography and Computational Approaches
Unveiling the dual activation effect of NHC-catalyst in an asymmetric reaction system
Unveiling the dual role of a novel azomethine-Corrosion inhibition and antioxidant potency – a multifaceted study integrating experimental and theoretical approaches
Unveiling the effect of H2S concentration in CH4 hydrate formation and growth-A molecular dynamics study
Unveiling the hydroesterification of 1,3-butadiene with carbonyl cobalt ionic liquids
Unveiling the hydrophilic nature of SDS surfactant through molecular simulations
Unveiling the key role of excited-state hydrogen bonding in hom*ogeneous photocatalytic CO2 reduction
Unveiling the mechanism and selectivity of the [3?+?2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives
Unveiling the Multifaceted Potential of (E)-N-(4-Chlorophenyl)-1-(thiophen-2-yl) Methanimine with special reference to Solution-State Fluorescence, Synthesis, Electronic Structure
Unveiling the potent corrosion-inhibiting power of Ammophila arenaria aqueous extract for mild steel in acidic environments
Unveiling the potential of redox electrolyte additives in enhancing interfacial stability for Zn-ion hybrid capacitors
Unveiling the Potential of the Alkyl Chain of Isoleucine for Regulating the Electrical Double Layer and Enhancing the Zinc-Ion Battery Performance
Unveiling the Quantitative Relationships between Electron Distribution and Steric Hindrance of Organic Amines and Their Reaction Rates with Carbonyl Sulfur-A Theoretical Calculation Investigation
Unveiling the Quantum Secrets of Triel Metal Triangles A Tale of Stability, Aromaticity, and Relativistic E?ects
Unveiling the Selectivity of Ru(II)-Catalyzed C–H Activation for Defluorinative Cyclization of 2-Arylbenzimidazole and Trifluoromethyl Diazo
Unveiling the structural and bonding properties of AuSi2? and AuSi3? clusters-A comprehensive analysis of anion photoelectron spectroscopy and ab initio calculations
Unveiling the structural organisation of carvacrol through X-ray scattering and molecular Dynamics
Unveiling the underappreciated-The bonding features of C–H?S–S interactions observed from rotational spectroscopy
Uranium versus Thorium-A Case Study on a Base-Free Terminal Uranium Imido Metallocene
Utilising a Proton-Responsive 1,8-Naphthyridine Ligand for the Synthesis of Bimetallic Palladium and Platinum Complexes
Utilizing the IEFPCM examination on 4-Carboxy Acetanilide Benzoic acid, molecular docking molecular structure, electronic, structural and topological investigations
UV-H2O2 produced degradation of 2,4-D and 4-CPA
Valuable insights into the structural, electronic, and aromaticity aspects of azulene and its monophospha-derivatives
Valuation of the significant hypoglycemic activity of black currant anthocyanin extract by both starch structure transformation and glycosidase activity inhibition
Viability of hydrogen isotopes separation via heterolytic dissociation–driven Chemical Affinity Quantum Sieving on inexpensive alkali–earth oxides
Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and f*ckui analysis on 3-amino-2,5-dichloropyridine
Vibrational Spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol - Anti hypertension agent
Vinyl chloride capture by ionic liquids-Structural effects and molecular thermodynamic insights
Visible-light-excited robust room-temperature phosphorescence of dimeric single-component luminophores in the amorphous state
Visible-Light-Excited Room-Temperature Phosphorescent Carbon Dots via Surface Amination in a Microreactor for Multimode Anticounterfeiting
Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B5N5 Using Multiwfn, University Chemistry
Water effect on CO2 absorption mechanism and phase change behavior in [N1111][Gly]EtOH anhydrous biphasic absorbent
Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride-Insights from Multiscale Modeling of Many-Body Polarization
Water-bridged self-assembly of low-odor xanthate surfactant for selective flotation of chalcopyrite
Water-in-polymer electrolyte with a wide electrochemical window and recyclability
Water-soluble biopolymers calcium polymalate derived from fermentation broth of Aureobasidium pullulans markedly alleviates osteoporosis and fatigue
Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations
Wolfium Bonds in hom*odimers of MX4Y (M= Mo, W; X= F, Cl, Br; Y= O, S, Se)
X-rays, electrons, and neutrons as probes of atomic matter
XB2Bi2 (X = Si, Ge, Sn, Pb) Penta-Atomic Planar Tetracoordinate SiGeSnPb Clusters with 20 Valence Electrons
XMECP Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems
Yttrium-doped MOFs for efficient phosphate adsorption-Electrochemical properties, electro-assisted desorption, and mechanism study
α-Fe2O3 nanorods on CoFe-LDH@MX via interfacial interactions for Congo red removal-Experimental and mechanistic studies
β-D-Glucopyranose—silver+ (1-1) complex as a small gas molecule scavenger
π-Conjugated molecule mediated self-doped hierarchical porous carbons via self-stacking interaction for high-energy and ultra-stable zinc-ion hybrid capacitors
π-Extended Helical Multilayer Nanographenes with Layer-Dependent Chiroptical Properties
π–π Interaction-Driven Charge Separation and Interlayer Transfer in Polymeric Carbon Nitride
Моделирование редокс-металлоферментных процессов электрон-протонного переноса в системе кислород-супероксиддисмутазы в водной среде
“Dithieno Azepine-Based Hole-Transporting Materials to Enhance Photovoltaic Properties of Perovskite Solar Cells (PSCs)”

未恰当引用Multiwfn的336篇文章：

18-Crown-6-ether assembly of cesium ion-imprinted polymer enabling efficiently selective separation of cs(I) from aqueous solution
2,3-Dichloropyridine solubility in 14 pure solvents-Determination, correlation, Hansen solubility parameter, solvent effect and thermodynamic analysis
A bipolar organic molecule towards the anion cation-hosting cathode compatible with polymer electrolytes for quasi-solid-state dual-ion batteries
A comprehensive study of highly soluble cationic polyfluorene as a polymer anticorrosive coating
A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement-Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization
A DFT-Based quantum analysis of Optimizing B3O3 as a Melphalan nanocarrier for cancer therapy
A double-crosslinked cyclodextrin-based porous polymer for effective removal of bisphenol A
A dual-emission mitochondria targeting fluorescence probe for detecting hydroxyl radical and its generation induced by cellular activities
A Non-Bonding Interaction-Based fluorescent probe for detection of halogenated carbonyl compounds
A novel chitosan-alginate@Fe Mn mixed oxide nanocomposite for highly efficient removal of Cr (VI) from wastewater
A novel organogel of breviscapine via supramolecular self-assembly in DCM
A novel pyrazole derivative as COVID-19 main protease inhibitor-Synthesis, quantum computational studies, pharmaco*kinetic properties, drug likeness, molecular docking
A novel sodium trans-2-nonene hydroxamate for the flotation separation of ilmenite and forsterite
A rare salamo-salophen type on-off-on fluorescent probe for relay recognition of Hg2+ and phosphate ions and its applications
A reusable, healable, and biocompatible PEDOT-PSS hydrogel-based electrical bioadhesive interface for high-resolution electromyography monitoring and time–frequency analysis
A single excitation dual emission semi-salamo type multi-functional probe for sensitive pH and Cu2+ detection
A unique N-heterocyclic oligo(N,O-donor) salamo-Ni(II)-based probe for highly selective fluorescence detection of Cr2O72-
Activated carbon-persulfate-driven in-situ remediation of naphthalene-polluted groundwater
Activation of peroxymonosulfate and peroxydisulfate by nitrogen-doped carbon nanotubes for effective degradation of neonicotinoid insecticides
Activation of sodium percarbonate by cysteine complexation of Fe(ii) for the degradation of acetaminophen in water
Adaptive structural modification of Zr-based MOF-808 via solvent and ligand engineering for enhanced fluoride ion adsorption efficiency
Adjusting the Electron-Withdrawing Ability of Acceptors in Thermally Activated Delayed Fluorescence Conjugated Polymers for High-Performance OLEDs
Adsorption of methylene blue by an antibacterial bio-sorbents from ligninsulfonate and tannin
Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application
Alternatives for Epoxides in Graphene Oxide
Amoxicillin degradation in persulfate activation system induced by concrete-based hydrotalcites-Efficiency, mechanism, and degradation pathway
An Eco-Friendly and High-Yield Extraction of Rare Earth from the leaching solution of ion adsorbed minerals
An end-capped acceptor modification of anthracene-based hole transport materials to study optoelectronic properties for high-performance perovskite solar cells
An examination of the effectiveness of the expired drug isoprinosine in preventing aluminum corrosion in alkaline solutions using both computational and experimental techniques
An in-depth investigation of nonlinear optical properties of self-assembled borophene doped with P7Ba2NO3
Anchoring single Co sites on bipyridine-based covalent triazine framework for efficient photocatalytic oxygen evolution
Anionic species from multivalent metal salt solution are differentially retained during ionic gelation and could fine-tune alginate hydrogel properties
Antioxidant and anti-aging potential of collagen peptide conjugated with ionic liquid
Antioxidative ability and mechanism of L-ascorbyl palmitate synthesized by lipases as biocatalyst
Application of computational methods in the design of molecularly imprinted polymers (review)
Artificial humic acid mediated migration of phosphorus in soil-Experiment and modelling
Azo-linked four-heterocyclic energetic molecule and its complexes-Exploring the important influence of conjugated planar structure
Azoanthracene-core structure as Cu2+-assisted CO sensing probe-Characterization, performance, and bioimaging
Azole derived deep eutectic electrolyte for high performance lithium metal-free full batteries
Band-like transport in solution-processed perylene diimide dianion films with high Hall mobility
Behavior of the 2,4-distyryl saturated cardanol PPO-PEO-SO3? surfactant at the oil-water interface through molecular dynamics simulations
Biocompatible hydrophobic cross-linked cyclodextrin-based metal-organic framework as quercetin nanocarrier for enhancing stability and controlled release
Biocompatible organosolv fractionation via a novel alkaline lignin-first strategy towards lignocellulose valorization
Biodegradation of Sulfonamide Antibiotics by Microalgae Mechanistic Insights into Substituent-Induced Effects
Boosting lithium storage in covalent triazine framework for symmetric all-organic lithium-ion batteries by regulating the degree of spatial distortion
Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering
Building the confined CoS2-MoS2 nanoreactor via interface electronic reconfiguration to synchronously enhance activity and stability of heterogeneous Fenton-like reactions
Cascaded multiresponsive supramolecular dimer-engineered nano-modulator enabling spatiotemporally adaptable tumor immune microenvironment remodeling in photodynamic immunotherapy
Characteristics of biological manganese oxides produced by manganese-oxidizing bacteria H38 and its removal mechanism of oxytetracycline
Chemical Surface Modification of Carbon Dots with Germanium-A Highly Sensitive and Selective Ratiometric Fluorescence Probe
Cholesterol plus dietary tannins play a key role in formation of urinary stone
Cocrystal Phase Diagrams for Systems Formed by Succinic Acid, Fumaric Acid, and Benzoic Acid in Ethanol with Tebuconazole
Combination of Hydrazofurazan and Triazole Rings for Good Detonation Performance and Low Sensitivity
Comparative Analyses of Nonlinear Optical (NLO) Properties, Structural Characterization and Density Functional Theory of Chloro-Trifluoromethyl Moiety Chalcone Derivatives
Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study
Comprehensive investigation of solvent effects on BiOBr synthesis
Computational chemistry for water-splitting electrocatalysis
Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12
Computational investigation of geometrical and optoelectronic properties of isolated and adsorbed organic bi-anchoring dyes-based different donors on TiO2 surfaces
Computational, theoretical and experimental studies of four amino acids as corrosion inhibitors for brass in 3% NaCl medium
Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media-A Review from Fundamentals to Applications
Computerized analysis of haptens for the ultrasensitive and specific detection of pyriftalid
Conformational Dynamics in Corynebacterium glutamicum Diaminopimelate Epimerase Insights from Ligand Parameterization, Atomistic Simulation, and Markov State Modeling
Controlled Release of the Anticancer Drug Cyclophosphamide from a Superparamagnetic β-Cyclodextrin Nanosponge by Local Hyperthermia
Corrosion Inhibition of Carbon Steel in 1 M HCl by Carbendazim-Experimental and Theoretical Study
Corrosion inhibition of two tetracycline-based expired antibiotics as eco-friendly inhibitors for mild steel in 1M HCl solution
Coumarin Based Composite Material for the Latent Fingerprints Visualization and Electrochemical Sensing of Hydrogen Peroxide
Covalent organic framework adsorption separation of the mother liquor sugars from industrial steviol
Crystal Growth, Structural, Vibrational, Spectroscopic studies of novelly synthesized NLO active melaminium sulfamate single crystal-Experimental and Theoretical approach
Cu2O-BiVO4 heterostructure controllably triggers radical and non-radical persulfate activation via light “on-off” for efficient organic contaminants degradation
Curcumin-Based Ionic Liquid Hydrogel for Topical Transdermal Delivery of Curcumin To Improve Its Therapeutic Effect on the Psoriasis Mouse Model
Current status and prospect of MOF-74-based materials for biomedical applications, Journal of Drug Delivery Science and Technology
Current-Controlled Electrochemical Approach Toward Mono- and Trifluorinated Isoindolin-1-one Derivatives
Cyclometalated Iridium(III) Polypyridine Complexes for Luminescent Detection of Chlorinated Solvents
Data Science Enables Chemical Interpretation of HBC-Catalyzed Polymerization for Poly(disulfide)s
Deep eutectic solvent boosted ruthenium catalysts for acetylene hydrochlorination
Degradation mechanism of methylene blue by heterogenous electro-Fenton with CeO2-rGO composite cathode
Density functional theory study on interatomic forces and electronic properties of ConMoP(n?=?1?~?5) cluster
Density, viscosity, excess properties, and intermolecular interaction of propylene glycol methyl ether + 1,2-propylenediamine binary system
Desalination Performance in Janus Graphene Oxide Channels-Geometric Asymmetry vs Charge Polarity
Design and preparation of spherical particles in water via thermal-induced liquid-liquid phase separation and a molecular mechanism study
Design and synthesis a Y-type thioxanthone-carbazole-based emitter for blue and yellow OLEDs
Design, Synthesis, and Bioactivities of N-Heterocyclic Ureas as Strigolactone Response Antagonists against Parasitic-Weed Seed Germination
Design, Synthesis, and Mode of Action of Thioacetamide Derivatives as the Algicide Candidate Based on Active Substructure Splicing Strategy
Designing and Synthesis of Novel Fexofenadine-Derived Hydrazone-Schiff bases as Potential Urease Inhibitors
Designing of Phenothiazine Dioxide Based Donor Molecules with Improved Photovoltaic Parameters for Efficient Perovskite Solar Cells
Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube
Development of anti-corrosive coating on AZ31 Mg alloy modified by MOFLDHPEO hybrids
Development of lignin-derived hierarchically porous carbon by one-step pyrolysis in an air-N2 flow for efficient adsorption of organic pollutants
DFT based Experimental investigations on the spectroscopic properties, molecular structure, and biological activity of a glucocorticoid steroid
DFT investigation of Cu(I)-catalyzed addition of 1,4-pentadiene to acetophenone
DFT study on the potential of M@B40 (M?=?Mg and K) metalloborospherenes as nanocarrier for 6-Thioguanine anticancer drug
DFT study on the Stereoselectivity of Asymmetric Synthesis of C, N-Cyclic Azomethine Imines with Allyl Alkyl Ketones
Diphenylanthracene-based ion exchange membranes with high conductivity and robust chemical stability for acid-alkaline amphoteric water electrolysis
Dipole Field-Driven Organic–Inorganic Heterojunction for Highly Sensitive Ultraviolet Photodetector
Direct Population of Triplet States for Efficient Organic Afterglow through the IntraIntermolecular Heavy-Atom Effect
Drug repurposing for the treatment of patients infected with SARS-CoV-2
Dual-salt poly(tetrahydrofuran) electrolyte enables quasi-solid-state lithium metal batteries to operate at ?30 °C
Eco-friendly and efficient extraction of Lonicera macranthoides phenylpropanoid based on natural deep eutectic solvents
Effect of cadmium on polystyrene transport in parsley roots planted in a split-root system and assessment of the combined toxic effects
Effect of d-block metals (M?=?Ti, Zr, Hf) decorated fullerenes M@C60 as sensor nanostructured materials for volatile organic compounds (VOCs)
Effect of ligands regulation on Al-based metal organic frameworks for selective adsorption of xenon from spent fuel
Effect of Substitution Group on Intramolecular Hydrogen Bond of Amino Alcohols from Raman spectroscopy
Effect of S···π interaction on charge transport properties of DPP framework
Effective recovery of heavy oil from tank bottom sludge and isolation of paraffins from the heavy oil
Effective removal of thallium, recovery, and kinetic research by MnO2@HKUST-1 for wastewater
Effects of twelve organic solvents on process hazards and reaction selectivity of m-xylene nitration
Efficient Production of Neohesperidin Enabled by Protein Engineering of Rhamnosyltransferase Cm1,2RhaT
Efficient selective aerobic oxidation of sulfides by molecular dipole modulation in methylphosphate-substituted perylene diimide supramolecular polarization photocatalyst
Efficiently Predicting Reaction Rates and Revealing Reactive Sites with a Molecular Image-Vision Transformer and f*ckui Function Validation
Elaborating NH-Bridged Nitrogen-Rich Energetic Materials via Base-Mediated Dimroth Rearrangement Synthesis, Characterization, and Performance Study
Electron transfer-mediated synergistic nonlinear optical response in the Agn@C18 (n?=?4–6) complexes
Elimination of Chlorella using peracetic acid activated by dielectric barrier discharge plasma
Engineering highly reversible hydrogen bonding interaction in pebax-deep eutectic solvent blended membranes for efficient separation of H2S from CO2 and CH4
Engineering of Asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi-4F Derivatives to Enhance Photovoltaic Properties
Enhanced efficiency of the azo dye-sensitized solar cell via the cooperation of graphene oxide and graphene oxide-polypyrrole
Enhanced extraction of methanol and dimethyl carbonate by hydrogen bond breaking-reconstruction with deep eutectic solvents
Enhanced Pulse Electrocatalytic Reductive-Oxidative Degradation of Chlorinated Organic Pollutants Based on a Synergistic Effect
Enhanced Surface Properties of TiO2-Based Coatings via Stevia-Assisted Spark Suppression Insights from Density Functional Theory Calculations
Enhancing Iodine Capture of Porous Organic Cages through N-Heteroatom Engineering
Enhancing the Biopharmacological Characteristics of Asperosaponin VI
Enhancing the performance of thienyl imidazole-based non-fused heterocyclic materials by end-capped acceptor modifications for organic and perovskite solar cells
Enhancing Transdermal Delivery of Curcumin-Based Ionic Liquid Liposomes for Application in Psoriasis
Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells
Evaluation of the thermal hazard and pyrolysis mechanism of 1-allyl-3-methylimidazole nitrate and 1-propyl-3-methylimidazole nitrate via thermal analysis
Excited states of TAPT-PDA COF spectra based on first principles and quantum chemical calculations
Exploration of Photovoltaic Behavior of Bithiophene-functionalized Dispiro-oxepine based Hole-transporting Materials for Efficient Perovskite Solar Cells
Exploration of Solvation Consequences of Nicotinic Acid (Vitamin B3) Prevailing in Two Significant Aqueous Ionic Liquid Solutions by Physicochemical and Computational Studies
Exploration of the antiviral efficacy of thiophene derivatives targeting human papillomavirus (HPV) and prevention of cancer
Exploring non-covalent interactions between caffeine and ascorbic acid their significance in the physical chemistry of drug efficacy
Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells
Exploring the Structure and Dynamics of a Fluorescent Schiff Base (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(4-chlorophenyl) methamin
Exploring Various Molecular Interactions of Two Essential Amino Acids Prevalent in Aqueous Solutions of an Ionic Liquid by Density
Facilitating charge separation and migration of conjugated microporous polymers via skeleton isomerism engineering for photocatalytic reduction of uranium (VI)
Fe electrocoagulation technology for highly-efficient p-arsanilic acid removal from water-Feasibility and mechanisms
Fe@Fe2O3-etched carbon felt as a cathode for efficient bisphenol a removal in a flow-through electro-Fenton system
Flavone Cocrystals A Comprehensive Approach Integrating Experimental and Virtual Methods
Fluorene-carbazole-based hyperbranched polymers with linear red TADF chromophores for high-efficiency white and red electroluminescent devices
Fluorophor Embedded MOFs Steering Gas Ultra-Recognition
Functional additives inhibit crystal growth to achieve low-roughness and high-peel strength of micro-coarsening copper foil
Golgi apparatus proteome deciphering in living cells enabled by aggregation-induced emission luminogen-mediated photocatalytic proximity labeling (AIE-PhoPL)
Green and cost-effective photocatalytic degradation of murexide dye with acid catalyst
Growth, experimental and theoretical investigation on the nonlinear optical, vibrational, and electronic properties of L-2-aminobutyric acid D-methionine crystal
Growth, structural, and spectroscopic investigations on 4,5-dimethyl-1,3-dioxol-2-one single crystal
Hapten design, monoclonal antibody preparation and immunoassay development for direct detection of the toxic metabolite of nitrovin without derivatization from fish
Heteronuclear bicentric ionic liquids tailored for moderate catalytic conversion of CO2 into cyclic carbonates
High SERS performance of functionalized carbon dots in the detection of dye contaminants
Highly Efficient, Recyclable Microplastic Adsorption Enabled by Chitin Hydrogen Bond Network Rearrangement
Highly ion-selective sulfonated poly (4,4′- diphenylether-5,5′-bibenzimidazole) membranes for vanadium redox flow battery
Highly sensitive stretchable fiber-based temperature sensor enhanced by surface-chemically modified silver nanowires
Host–Guest Doping Modulated Afterglow Emission of Fluoroquinolones for Their Separation-Free Detection and Discrimination
How hetero-single-atom dispersion reconstructed electronic structure of carbon materials and regulated Fenton-like oxidation pathways
Hybridizing carbonate and ether at molecular scales for high-energy and high-safety lithium metal batteries
Hydrogen Bond-Modulating Luminescent Properties of Organic Cocrystal Materials
Hydrogen-bond tuned conjugated architectures for nitric oxide sensing in single-benzene framework-Advances and mechanistic insights
Hydrophobic sisal cellulose paper-based TENG for collecting rain energy and raindrop-based sensor
Identification and Mechanistic Analysis of Toxic Degradation Products in the Advanced Oxidation Pathways of Fluoroquinolone Antibiotics
Identification and validation of fermented milk-derived osteogenic peptides via molecular docking and osteoblastic cell model
Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro)
Identifying π–π and π–Lone Pair Interactions in a Single-Molecule Junction
Impact of alkyl chains, electron donor substituents and acidic group on aggregation-induced emission of carboxylic acid functionalized quinoxalines
Impact of surfactant groups on the corrosion inhibition properties of superhydrophobic membranes on X80 steel
Improved microalgae carbon fixation and microplastic sedimentation in the lake through in silico method
In silico anti-cancer activity evaluation of C?N cyclometalated 2H-indazole Ru(II) and Ir(III) complexes via induced DNA disrupting potential
In Situ Species Analysis of a Lithium-Ion Battery Electrolyte Containing LiTFSI and Propylene Carbonate
Inconsistency between molecular structure and energy affecting the dipolar strength between electronic states
Inhibitory effects of nobiletin-mediated interfacial instability of bile salt emulsified oil droplets on lipid digestion
Innovative approach to boosting the chemical stability of AZ31 magnesium alloy using polymer-modified hybrid metal oxides
Innovative strategy of turning waste into treasure-high-efficiency adsorption of heavy metals pollutants by modified amorphous calcium phosphate
Insight into Fe-O-Bi electron migration channel in MIL-53(Fe)-Bi4O5I2 Z-scheme heterojunction for efficient photocatalytic decontamination
Insight on magnetic nitrogen-doped graphene oxide composite electrode constructing heterogeneous Electro-Fenton system for treating organophosphorus pesticide wastewater
Insights into benzopyrene formation mechanism in flames-A density functional theory study
Integrated Experimental and Computational Study of a Fluorescent Schiff Base
Integrated In silico and In vitro Discovery of A New Anticancer Thiadiazole Analog Targeting VEGFR-2
Integrated study of antiretroviral drug adsorption onto calcined layered double hydroxide clay-experimental and computational analysis
Interface chemistry affected the digestion fate of ketogenic diet based on medium and long-chain triglyceride
Interfacial modification mechanism construction enabled red phosphorous anode for ultra-long life lithium-ion batteries
Introducing Internal Host Component to Thermally Activated Delayed Fluorescence Emitter for Efficient NIR Nondoped Organic Light-Emitting Diodes
Investigate the Effect of SiO2 on the Chelation Behavior of Benzothiazole Derivatives Towards, Ni(П), Co(П), and Cu(П) Metal Ions
Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative
Investigating the Corrosion Inhibition Mechanisms of Alkanolammonium Salts-A Case Study with Ethylethanolammonium 4-Nitrobenzoate
Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO2 gas
Investigation of Mercury Removal Behavior by Modified Biomass co*ke in Oxy-fuel Combustion Flue Gas
Investigation of the [3?+?2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory
Ionic liquid modification reshapes the substrate pockets of lipase to boost its stability and activity in Vitamin E succinate synthesis
Iridium(iii)-catalyzed one-pot synthesis of planar chiral emissive materials through C–H activation
Layer stacked polyimide with great built-in electronic field for fast lithium-ion storage based on strong p-p stacking effect
Ligand-channel-enabled ultrafast Li-ion conduction
Light-driven H2O2 production over redox-active imine-linked covalent organic frameworks
Linear and Nonlinear Optical Absorption of 2D Monolayer NbOCl2
Long Exciton Diffusion Length in High Mobility Emissive Organic Semiconductor
Low-Surface-Area Nitrogen-Doped Carbon Submicrospheres as High-Coulombic-Efficiency and High-Capacity Anodes for Practical Sodium-Ion Batteries
Magnetism and electronic properties of ConMoP (n?=?1?~?5) cluster-a DFT study
Mechanism analysis and energy-saving intensified exploration of green mixed solvents extractive distillation to separate ether-containing azeotropes
Mechanism of Dihydromyricetin-Induced Reduction of Furfural Derived from the Amadori Compound
Mechanisms of efficient indoor formaldehyde removal via electro-Fenton-synergy in ·OH generation and utilization through a modified carbon cathode
Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2H-pyran-2-ones
Metal organic framework coated vesicular nano-aggregates-an intelligent ‘vehicle’ for sustained and leakage proof release of doxorubicin
Microwave-assisted extraction of cellulose and aromatic compounds from rose petals based on deep eutectic solvent
Mlp4green-A Binary Classification Approach Specifically for Green Odor
Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs-Synthesis, Characterization, DFT and In Silico Studies
Modulating chelation with pH sensitivity for controlled structural defects and enhanced electrochemical and photocatalytic activities of LDH films
Modulating conjugated microporous polymers via molecular isomerism engineering for photoenhanced extraction of uranium from rare earth wastewater
Modulation of Luminescence Properties of Circularly Polarized Thermally Activated Delayed Fluorescence Molecules
Molecular design of highly Li-ion conductive cathode-electrolyte interface enabling excellent rate performance for lithium-ion batteries
Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells
Molecular engineering of π-extended viologens consisting of Oxadiazoles-based bridges for highly stable electrochromic devices
Molecule Dipole and Steric Hindrance Engineering to Modulate Electronic Structure of PTCDA-PTA for Highly Efficient Photocatalytic Hydrogen Evolution and Antibiotics Degradation
Multifunctional biocomposites based on cross-linked Shrimp waste-derived chitosan modified Zn2+@Calcium apatite
Nanosized lanthanum peroxide–loaded biochar composites for simple and effective glyphosate removal from wastewater
Near-IR-Absorbing Bis-Donor Functionalized Aza-BODIPY Derivatives-Synthesis and Photophysical Study by Using Transient Optical Spectroscopy
Network pharmacology and in vitro experimental verification unveil glycyrrhizin from glycyrrhiza glabra alleviates acute pancreatitis
New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein
Noble gas dative bonding with coinage metal carbene complexes-A theoretical study
Non-flammable long chain phosphate ester based electrolyte via competitive solventized structures for high-performance lithium metal batteries
Noteworthy Consensus Effects of D-E Residues in Umami Peptides Used for Designing the Novel Umami Peptides
Novel calcium oxide activated peroxymonosulfate system for methylene blue removal
Novel interface engineering of LDH-based materials on Mg alloy for efficient photocatalytic systems considering the geometrical linearity of condensed phosphates
On-site rapid detection of perfluorooctanoic acid by visual immunochromatographic strip biosensor in domestic water and real human samples
On-surface synthesis and characterization of polyynic carbon chains
One electron oxidation-induced degradation of brominated flame retardants in electroactive membrane filtration system
Optimizing electrolyte systems for stable and low-temperature zinc-ion batteries via efficient coordinator
Pathway of Oil-Soluble Additives to Reduce Heavy Crude Oil Viscosity Depends on the Molecular Characteristics of Asphaltene
Performance analysis of reactive-extractive distillation for multi-azeotropic mixture based on the relationship between economy and conversion rate
Peroxymonosulfate activation by walnut shell activated carbon supported nano zero-valent iron for the degradation of tetracycline
pH-modulated oxidation of organic pollutants for water decontamination-A deep insight into reactivity and oxidation pathway
Phenolate-thiazole based reversible “turn-on” chemosensor for the selective detection of carbonate anions
Photoluminescence Properties of a Chiral One-Dimensional Silver Chalcogenolate Chain
Preparation of high-performance monoazo disperse dyes bearing ester groups based on benzisothiazole and their dyeing performance on polyester fabrics
Preparation of novel [Co(SCN)4] hybrid material-crystal structure investigation, DFT mechanistic analysis, antioxidant activity
Preparation of Ultra-Sensitive Anti-Carbendazim Antibodies Based on New Haptens and Their Application in Lateral Flow Immunoassay
Prognostic Model Construction of Disulfidptosis-Related Genes and Targeted Anticancer Drug Research in Pancreatic Cancer
Purification mechanism of hydrogen cyanide by corona discharge and dielectric barrier discharge
Quantum modelling of multi-directional fused-ring electron acceptors for organic photovoltaics
Quenching of reactive species by Avenanthramides-theoretical insight to the thermodynamics of electron transfer
Radiation-induced degradation of a steroid hormone androstenedione (AD) in aqueous solution
Raman spectroscopy and quantum chemical calculation on SmCl3-KCl-LiCl molten salt system
Rational design of carbon skeleton interfaces for highly reversible sodium metal battery anodes
Rational design of metal organic frameworks towards toxic ion adsorption properties modulation
Rationale design and synthesis of new apoptotic thiadiazole derivatives targeting VEGFR-2-computational and in vitro studies
Real-time oxidation and co*king behavior of ester aviation lubricating oil in aircraft engines
Recent development of natural polysaccharide-modified biochar on adsorption of pollutants from wastewater
Recent Progress of Advanced AIE Materials for Visualization of 3-Level Latent Fingerprints
Recovery of Astaxanthin from Antarctic Krill (Euphausia superba) Waste by Using Thermo-reversible Ionic Liquid-Water Systems
Reductive degradation mechanism of perfluorooctanoic acid (PFOA) during vacuum ultraviolet (VUV) reactions combining with sulfite and iodide
Regulating effect of the halogen atoms on the cofacial dinuclear Schiff base complexes Synthesis, spectroscopy, electrochemistry, and DFT calculations
Regulating the electronic microenvironment of adsorption sites in nanofiber for promoting In(III) capture performance
Regulating the hydroxyl groups reactivity of cellulose by grafting the quaternary ammonium group to achieve a salt-free and low alkali dyeing process for reactive dye
Regulating the local chemical environment of Zn powder surface by multi-site anchoring effect to achieve highly-stable Zn anode
Regulation for photophysical properties of thermally activated delayed fluorescence molecules with through-space charge transfer by substitution effect
Releasing Free Anions by High Donor Number Cosolvent in Noncorrosive Electrolytes of Commercially Available Magnesium Salts
Reticular access to triptycene-based cationic metal–organic frameworks for protein-bound uremic toxins sorption
Revealing the effect of double bond-modified Li6.75La3Zr1.75Ta0.25O12 on the Li-ion conduction of composite solid electrolytes
Revitalizing Skin Repair-Unveiling the Healing Power of Livisin, a Natural Peptide Calcium Mimetic
Rhododendron simsii leaf extract as a corrosion inhibitor for Cu in 0.5M H2SO4-experimental and theoretical studies
Scrutinizing the third-order nonlinear optical activity of organometallic tetra-aqua-copper (II) hydrogen maleate single crystal for laser safety device application
Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties
Self-Assembly of Cinnamic Acid-Modified Chitosan Surfactants Synthesis, Characterization, and Applications in Emulsification
Self-powered Fenton-like process for propranolol degradation and bacterial inactivation with Mg-CuO-CeO2-BC composites
Semirational Design Strategy To Enhance the Thermostability and Catalytic Activity of Cytochrome P450 105D7 for the Degradation of the Pharmaceutically Active Compounds
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3 – A DFT study
Significantly enhanced energy storage performance of polyimide dielectrics at high temperatures via manipulating crosslinked density
Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon
Simultaneous adsorption of Ciprofloxacin and Ni(II) from wastewater using poly(vinyl alcohol)-poly(sodium-p-styrene-sulfonate) semi-interpenetrating polymer network@Ni foam
Simultaneously uranium reduction and organics degradation by a drivingpowers enhanced photocatalytic fuel cell
Solid-liquid equilibrium of forchlorfenuron in four binary solvents-Experiments, hansen solubility parameter and molecular simulation
Solute-solvent interaction and adsorption studies of sulpha drug derivative-A DFT study
Solvation effects on the excitation dynamics, structural and photorelaxation, quantum chemical investigation, and photophysical properties of 2D p-expanded quinoidal terthiophene (2DQTTs)
Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, Docking and MD simulation on Sitagliptin
Solvatochromic Studies, DFT Calculations, Characterization, and In Silico Molecular Docking Studies of Azo Dyes of 3-Methyl-1-phenyl-1H-pyrazol-5-amine
Solvatochromic, solvent-assisted deformable, and self-reinforcing smart windows enabled by molecular reconfiguration
Spatial Confinement of Co Nanoparticles in N-Doped Carbon Nanorods for Wastewater Purification via CaSO3 Activation
Spectroscopic and computational study of Favipiravir-Adenine cocrystallization biomolecular complex
Spectroscopic Clarifications, Topological insights, Hirshfeld interactions, and Quantum chemical computational analysis of antibacterial agent Benzimidazolium Picrate
Spodium Bonding with Noble Gas Atoms
Strong Oxidizing Molten Salts for Strengthening Structural Restoration Enabling Direct Regeneration of Spent Layered Cathode
Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive
Structural, Theoretical and Biological Studies on Cu2+ and Co2+ Complexes of New Thiosemicarbazone Ligands
Structure–Activity Relationship between Crystallinity and Carrier Transport of Two-Dimensional Donor Units in Organic Solar Cells
Study of essential oil extraction from Moroccan Rosmarinus officinalis L. by distillation based on quantum chemical calculation and molecular dynamics simulation
Study of the Mechanism of Hydrolysis of Hemicellulose from Lignocellulose during Alkali Thermal Pretreatment by Density Functional Theory and Experiment
Study on growth, mechanical, optical, and topological properties of sodium p-nitrophenolate p-nitrophenol dihydrate single crystal
Study on the Effect of Cations on the Surface Energy of Nano-SiO2 Particles for Oil-Gas Exploration and Development Based on the Density Functional Theory
Sulfite activation by ultrasound for the degradation of emerging contaminants-The dependence of pollutant property and mechanistic study
Sulfur dioxide-triggered visualization tool for auxiliary diagnosis of alcohol-induced “anti-inflammatory and pro-inflammatory” development process
Sustainable and efficient scouring-bleaching strategy for cotton fabric using sucrose octaacetate-peroxide activated system
Sustainable porous graphene Co-MOF for the removal of water pollutants-Combined theoretical and experimental studies
Symmetric dual-ion batteries enabled by conjugated p-n fusion microporous polymers
Synchronously manipulating absorption and nonradiative transition of croconaine via donor engineering for efficient NIR-II photothermal theranostics
Synergistic dopa-reinforced fluid hydrosol as highly efficient coal dust suppressant
Synergistic Effect in the Ternary System of Citral Microemulsion Based on Self-Assembled Complex Surfactants
Synergistic removal of dimethoate through adsorption and photocatalytic oxidation in the presence of FeTiO3@Ag-Ag2O heterojunction
Synergy of dual photoelectrodes for simultaneous antibiotic degradation and CO2 reduction by Z-scheme PEC system
Synthesis of Citral-Tryptamine Fused Selenium Nanospheres (CT@SeNP's) and Exploration of their Anticancer, Antibacterial, and Electrochemical Sensor Applications
Synthesis of High-Thermostability and Low-Sensitivity [6,6]-Fused Energetic Compound Based on Benzene and Pyrimidine
Synthesis, characterisation and topological indices approach of hydrazone derivatives of disubstituted-2,6-diaryl piperidin-4-one, catalysed by CdO-SnO2 nanocatalyst
Synthesis, Characterization, and Properties of Heat-Resistant Energetic Materials Based on C–C Bridged Dinitropyrazole Energetic Materials
Synthesis, crystal structure, DFT calculation and confirmation of absolute configuration of empagliflozin
Synthesis, Crystal Structure, DFT Calculations, NBO, f*ckui function, NCI-RDG, Hirshfeld Surface Analysis, NLO Properties and Molecular Docking Analysis on (E)-N'-(3-Methoxybenzylidene)-2-(Quinolin-8-yloxy) Acetohydrazide
Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
Tailored anthraquinone-based covalent organic frameworks boosted atrazine degradation through peroxymonosulfate activation driven by visible light
Tailored Phototherapy Agent by Infection Site in Situ Activated against Methicillin-Resistant S. aureus
Tailoring Type III Porous Ionic Liquids for Enhanced Liquid-Liquid Two-Phase Catalysis
TEPA-functionalized magnetic mesoporous composites as a novel adsorbent for the removal Cr(III)-EDTA in complex solution
The hapten rigidity improves antibody performances in immunoassay for rifamycins-Immunovalidation and molecular mechanism
The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing
Theoretical Investigation Non-covalent Interactions of N-(diphenylphosphinothioyl)-2-pyrazinecarboxamide
Theoretical Study on Structure and UV Spectra of 7-Methoxycoumarin and 5,6,7,8-Tetramethoxycoumarin
Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent interactions in promoting NLO properties of organic electrides
Thermally Evaporated Blue Quasi-Two-Dimensional Perovskite Light-Emitting Diodes via Low-Dimensional Phase Distribution Arrangement
Thermolysis of Ru3(CO)10(μ-dppp)-A new Ru4- cluster derived from 1,3-bis(diphenylphosphino)propane
TiO1.75-Cu(2,4-PDCA)2 heterostructure with simultaneous adsorption-directed transfer-bidirectional catalysis for effectively controlling shuttling in lithium-sulfur batteries
To investigate the anticorrosive properties of Ageratina adenophora extract as a green inhibitor for SS-410 in hydrochloric acid solution
Topology selectivity of a conformationally flexible precursor through selenium doping
Towards environmental protection and safety coloration process in wool fibers-Role of disperse reactive dyes structure
Towards high performance polyimide cathode materials for lithium?organic batteries by regulating active-site density, accessibility, and reactivity
Tuning excited-state electronic structure in tungsten oxide for enhanced nitrogen photooxidation as fertilizer
Tuning optical properties of aromatic near-infrared fluorescent switch through engineering functional heterocycle on donor moiety
Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials-A DFT Study
Two-Way Regulation of MgFe-LDH on ESC Cell Fate via Temporal Selective Activation of Different Cell Membrane Receptors
Ultra-strong and tough cellulose-based conductive hydrogels via orientation inspired by noodles pre-stretching
Understanding the extraction behavior and mechanism of Th(Ⅳ) and U(Ⅵ) by the irradiated tri-iso-amyl phosphate with At-211 as an α-source
Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Aun; n = 6, 8, and 10)
Unraveling redox pathways of the disulfide bond in dimethyl disulfide-Ab initio modeling
Unraveling the mechanism on improved kinetics performance of sulfurized polyacrylonitrile with defective conductive carbon matrix
Unveiling the Halogenation-Induced Formation of Hg3Se2X2 (X = Cl, Br, and I) Compounds for Multiphase Mercury Cycling
Unveiling the unique properties of carbon nitride (C6N8) monolayer as a novel flexible sensor for hydrogen cyanide and hydrogen fluoride
Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores
Utilizing a defective MgO layer for engineering multifunctional Co-MOF hybrid materials with tailored leaf-like and polyhedral structures
Visible-light photocatalytic O2-to-H2O2 via nitrogen-graphene quantum dots-modified Bi2Fe4O9 for synchronizing the reduction of Cr(VI) and oxidation of organic contaminants
Visible-light-excited high efficiency multicolor room temperature phosphorescence of carbon dots in boric acid matrix
Vital role of CYP450 in the biodegradation of antidiabetic drugs in the aerobic activated sludge system and the mechanisms
Water-tree aging characteristics of chloroacetic acid allyl ester grafted crosslinked polyethylene
XRD-DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives
β-Ketoenamine-based Covalent Organic Framework for Detection and Removal of p-Phenylenediamine
“Sensing Ability of Carbon Nitride (C6N8) for the Detection of Carbon Monoxide (CO) and Carbon Dioxide (CO2)”

使用了Multiwfn发表的第14001~16000篇文章打包下载 - 思想家公社的门口：量子化学·分子模拟·二次元 (2024)

References