使用了Multiwfn发表的第13001~14000篇文章打包下载

sobereva

下面是第13001~14000篇使用了笔者开发的功能非常全面而且在世界范围流行的Multiwfn波函数分析程序（http://sobereva.com/multiwfn）发表的文章的全文pdf合集（其中漏了一篇文章对应的文件，不好找了）。

百度网盘下载地址：https://pan.baidu.com/s/1ZfXjQbQp8zvFMwBs11F3uQ
提取码：w6ri

这些文章的列表见本文末尾，或者看http://sobereva.com/multiwfn/all_citation3.html里面的第13001~14000号文章。

这些文章可以视为Multiwfn的例子库，便于用户了解Multiwfn在量子化学实际研究中能发挥的重要价值。如果想找某一类应用实例，可以利用Acrobat对指定文件夹里全部文档进行搜索的功能搜索相关关键词。

由于本文件包里的文章都是它们刚在期刊网站上刊登的时候我就下载的，所以文档中大多没有页码、卷号，且多数都是还没经过proofing的原始状态，大家只要到google学术搜索里搜索标题就能找到文章最终版链接。在Multiwfn主页（http://sobereva.com/multiwfn）的Cited by页面里也有所有引用了Multiwfn的文章的汇总列表和文章链接。

之前的引用Multiwfn的第1~1010篇文章可以从这里下载：http://bbs.keinsci.com/thread-2850-1-1.html
之前的引用Multiwfn的第1011~2001篇文章可以从这里下载：http://bbs.keinsci.com/thread-6754-1-1.html
之前的引用Multiwfn的第2002~3000篇文章可以从这里下载：http://bbs.keinsci.com/thread-11023-1-1.html
之前的引用Multiwfn的第3001~4000篇文章可以从这里下载：http://bbs.keinsci.com/thread-14181-1-1.html
之前的引用Multiwfn的第4001~5000篇文章可以从这里下载：http://bbs.keinsci.com/thread-16840-1-1.html
之前的引用Multiwfn的第5001~6000篇文章可以从这里下载：http://bbs.keinsci.com/thread-19818-1-1.html
之前的引用Multiwfn的第6001~7000篇文章可以从这里下载：http://bbs.keinsci.com/thread-22597-1-1.html
之前的引用Multiwfn的第7001~8000篇文章可以从这里下载：http://bbs.keinsci.com/thread-25497-1-1.html
之前的引用Multiwfn的第8001~9000篇文章可以从这里下载：http://bbs.keinsci.com/thread-27978-1-1.html
之前的引用Multiwfn的第9001~10000篇文章可以从这里下载：http://bbs.keinsci.com/thread-31224-1-1.html
之前的引用Multiwfn的第10001~11000篇文章可以从这里下载：http://bbs.keinsci.com/thread-34124-1-1.html
之前的引用Multiwfn的第11001~12000篇文章可以从这里下载：http://bbs.keinsci.com/thread-36387-1-1.html
之前的引用Multiwfn的第12001~13000篇文章可以从这里下载：http://bbs.keinsci.com/thread-38881-1-1.html


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13001~14000篇文章里没按要求恰当引用Multiwfn的文章多达165篇！经常是只提及Multiwfn但不引用，甚至在引用Multiwfn的地方引用的却是和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的文章在本次的文件包里的full list.txt里都已经注上了Multiwfn was not properly cited!的字样，在此予以强烈批评。



--------------文章列表如下（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）
2-(Indol-3-yl)- and 6-(pyrrol-2-yl)-substituted (bi)pyridine-based AIE-probes-fluorophores-synthesis and photophysical studies
2-D polypseudo-rotaxane network in (4Z,N'Z)-N’-(amino(pyridine-2-yl)methyl)isonicotionhydrazonic (apminh) Pb(II) complex-Synthesis, Structural and Quantum computational studies
A 3,5-dinitropyridin-2yl Substituted Flavonol-based Fluorescent Probe for Rapid Detection of H2S in Water, Foodstuff Samples and Living Cells
A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex
A Class of Activatable NIR-II Photoacoustic Dyes for High-Contrast Bioimaging
A combined experimental and theoretical study on the structures, dynamics and interactions of BMIMTfO and BMIMTFSI binary ionic liquid mixtures
A Comparison Study of Roseolumiflavin Solvates Structural and Energetic Perspective on Their Stability
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule
A computational study on developing Tween Type-Graphdiyne based fluorescent sensor for rapid and sensitive detection of vitamin C
A computational study on the coordination modes and electron absorption spectra of the complexes U(IV) with N,N,N′,N′-tetramethyl-diglycolamide and anions
A cyclic deep-red bis-squaraine molecular scaffold for improving random laser performance
A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide
A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule
A DFT Study of NHC-Catalyzed Reaction of [3 + 3] Annulation of 2-Bromoenals and Thioamides
A fast ionic transport copolymeric network for stable quasi-solid lithium metal battery
A Gatekeeper Residue Controls Aromatic Acceptor Specificity of the PHB-Type UbiA Prenyltransferases
A Ground-State Dual-Descriptor Strategy for Screening Efficient Singlet Fission Systems
A Highly NIR Emissive Cu16Pd1 Nanocluster
A lithium cycloparaphenylene as an emerging second-order non-linear optical molecular switch
A Metal-Free Molecular Ferroelectric [4-Me-cyclohexylamine]ClO4 Introduced by Boat and Chair Conformations of Cyclohexylamine
A more flexible long-chain bis(salamo)-like fluorescent probe based on FRET and ICT effects for the identification of aluminum ion in the environment and plants
A Multi-Component Nano-Co-Delivery System Utilizing Astragalus Polysaccharides as Carriers for Improving Biopharmaceutical Properties of Astragalus Flavonoids
A new steroid with potent antimicrobial activities and two new polyketides from Penicillium variabile EN-394, a fungus obtained from the marine red alga Rhodomela confervoides
A new turn-on fluorescent probe for fast detection of diabetic biomarker beta-hydroxybutyrate in vitro
A novel dopamine electrochemical sensor based on multiwall carbon nanotubes-cetyltrimethylammonium bromide-nitrogen doped ultra-thin carbon nanosheets composites modified glassy carbon electrode
A novel fused bi-macrocyclic host for sensitive detection of Cr2O72? based on enrichment effect
A novel intramolecular charge transfer-based near-infrared fluorescent probe with large Stokes shift for highly sensitive detection of cysteine in vivo
A Potential Nonlinear Optical Material for Crown-Porphyrin Complexes-Alkali Metal Doping and Transition Metal Introducing
A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene
A Quantum Chemical Study-Thoughtful Exploration for Optimal Donors in Y-Type Dual Donor-Based Dye Sensitizers
A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency
A review of ultra-high temperature heat-resistant energetic materials
A Spot Ionogel for Visual Early-Warning of Illegal Lead Concentrations Coupling Inorganic Perovskite Crystallization and Photoluminescence
A study on the preparation of V2O5 from NH4V3O8 based on thermal decomposition including the thermal decomposition temperature effect, mechanism and kinetics
A Theoretical Molecular Design of Acridine-Anthracene-Polyoxometalate Hybrid Materials for Enhanced Dye-Sensitized Solar Cells Performance
A theoretical study on hydrated sodium ion-phenylalanine clusters Na+(Phe)(H2O)n (n = 0-6; Phe = phenylalanine)
A theoretical study on π-stacking and ferromagnetism of perylene diimide radical anion dimer
A thermal-responsive hydrogel to capture uranium(VI) from aqueous solution-properties and mechanism
A-D-A Type Nonfullerene Acceptors Synthesized by Core Segmentation and Isomerization for Realizing Organic Solar Cells with Low Nonradiative Energy Loss
Absorption characteristics, model, and molecular mechanism of hydrogen sulfide in morpholine acetate aqueous solution
Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction
Accelerated degradation and toxicity reduction of ribavirin by organic free radicals in the ferrate-acetylacetonate system
Accelerated ion transportation in liquid crystalline polymer networks for superior solid-state lithium metal batteries
Accelerating the concerted double proton transfer process of 2,2′-bipyridine-3,3′-diol-5,5′-dicarboxylate acid ethyl ester (BPDC) molecule by centrosymmetric dual intermolecular hydrogen bonds
Acceptor engineering for modulating circularly polarized luminescence and thermally activated delayed fluorescence properties
Accounting for super-, plateau- and mesa-rate burning by lead and copper-based ballistic modifiers in double-base propellants-a computational study
Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems
Achieving narrowband emissions with tunable colors for multiple resonance-thermally activated delayed fluorescence materials-Effect of Boron-Nitrogen number and position
Achieving TADF and RTP with Stimulus-Responsiveness and Tunability from Phenothiazine-Based Donor?Acceptor Molecules
Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups
Activation Model and Origins of Selectivity for Chiral Phosphoric Acid Catalyzed Diradical Reactions
Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters-DFT Quantum Chemical Modeling
Acylhydrazone functionalized naphthalene-based self-assembled supramolecular gels for efficient fluorescence detection of Fe3+
Additional O doping significantly improved the catalytic performance of Mn-O co-doped g-C3N4
Adsorption and diffusion of actinyls on the basal gibbsite (001) surface-A theoretical perspective
Adsorption behavior, different green solvent effect and surface enhanced Raman spectra (SERS) investigation on inhibition of SARS-CoV-2 by antineoplastic drug Carmofur
Adsorption dynamics of benzene derivatives onto the surface of hydroxylated silica upon photoexcitation
Adsorption mechanism of amino acid ionic liquids on the N-doped graphene surface for electrochemical double layer capacitors-A density functional theory study
Adsorption of Choline Phenylalanilate on Polyaromatic Hydrocarbon-Shaped Graphene and Reaction Mechanism with CO2
Adsorption of Multi-Collector on Long-Flame Coal Surface via Density Functional Theory Calculation and Molecular Dynamics Simulation
Adsorption studies of dye molecule on two-dimensional assembly of porphyrin using density functional theory
Alcohol regulated phase change absorbent for efficient carbon dioxide capture-Mechanism and energy consumption
Alkali-metal coating-an effective method to inject electrons into cage molecules, and achieve direct metal-metal bonds and spherical aromaticity for endohedral metallofullerenes
Alkali-thermal activated persulfate treatment of tetrabromobisphenol a in soil-Parameter optimization, mechanism, degradation pathway and toxicity evaluation
Alkoxy substitution on simple non-fused electron acceptors for tuning the photoelectric properties of organic solar cells
Amphiphilic heteropolyacid-based sulfonic acid-functionalised ionic liquids as efficient catalysts for biodiesel production
An alkylation route for developing novel liquid aviation fuels from α-pinene and mixed isobutane-isobutene
An effective HBT-indanone-based fluorescent probe for cysteine detection in cells
An effective strategy to design high-performance wide bandgap polymer donors for organic solar cells by increasing the backbone curvature
An Extensive Experimental and DFT Studies on Highly Selective Detection of Nitrobenzene Through Deferasirox Based New Fluorescent Sensor
An in silico investigation of Kv2.1 potassium channel-Model building and inhibitors binding sites analysis
An in-situ electrogenerated persulfate and its activation by functionalized sludge biochar for efficient degradation of sulfamethoxazole
An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir
An intrinsic safe siloxane ether-based electrolyte for lithium-sulfur batteries at high temperatures
An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride
An oxazole-derived Schiff base as a multifunctional fluorescence sensor towards Al3+ and Ga3+ in different media
ANALYSES ON THE REACTIVITY, TOPOLOGY AND BIOACTIVITY OF FLUAZINAM USING DENSITY FUNCTIONAL THEORY
Anion optimization for bifunctional surface passivation in perovskite solar cells
Antibacterial and osteogenic activities of thiolated and aminated yttria-stabilized tetragonal zirconia polycrystal with tolerance to low temperature degradation
Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives
Application of Computational Chemistry in the Teaching of the Regioselectivity Mechanism of DA Reaction
Applied and Computational Investigation of Plasticizing Effects of Dibutyl Maleate on Polymethyl Methacrylate Acrylic Resin Material
Array-Based Clusters of Copper with Largely Exposed Metal Sites for Promoting Catalysis
Asepterpenedol A, a novel indole sesquiterpene with a rare 7,6,5,5,6,6-hexacyclic scaffold from a marine-derived fungus Chloridium sp. NBU3282
Assembling Nitroamino and Amino Groups on a Pyrazole-1,3,4-Oxadiazole Framework for the Construction of High-Performance and Insensitive Energetic Materials
Assessing cationic dye adsorption mechanisms on MIL-53 (Al) nanostructured MOF materials using quantum chemical and molecular simulations
Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies
Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents-sensors along with density functional theory
Atmospheric oxidation of (E)-β-farnesene initiated by hydroxyl radical-New formation mechanism of HOMs
Atomic electronegativity-dependent intramolecular hydrogen bond and fluorescence characteristics of novel scaffold-based fluorophore-a TD-DFT study
Atomic scale microparameter analysis of modified natural ester molecules related to impulse discharge characteristics under electric field
Au nanoparticle-decorated Ni2P nanosheet arrays with porous grids for the determination of hydroquinone in domestic sewage
Azo-benzoic acid derivatives directed dinuclear and tetranuclear association of trimethyltin(IV) complex components and their biological activities
B-N B-O Contained Heterocycles as Fusion Locker in Multi-Resonance Frameworks towards Highly-efficient and Stable Ultra-Narrowband Emission
Benchmark computational investigations for the basic model of the salt-water complex-NaCl(H2O) and its anion NaCl(H2O)?
Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells
Benzotiyazolden Elde Edilen Baz? Azo Boyarmaddelerin Sentezi ve Yo?unluk Fonksiyonel Teorisi ile Analizi
Bidirectional Charge Transfer at the Heme Iron in Reversible and Quasi-irreversible Cytochrome P450 Inhibition
Biobased Biodegradable Copolyesters from 2,5-Thiophenedicarboxylic Acid-Effect of Aliphatic Diols on Barrier Properties and Degradation
Biochars from modified sugarcane bagasse for manganese removal from mining effluents
Biodegradability analysis of Dioxins through in silico methods-Model construction and mechanism analysis
Biological noncovalent NO...V interactions insights from theory and protein data bank analyses
Boosting Photocatalytic Hydrogen Evolution Through Local Charge Polarization in Chemically Bonded Single-Molecule Junctions Between Ketone Molecules and Covalent Organic Frameworks
Boron-based Pd3B26 alloy cluster as a nanoscale antifriction bearing system
Broadband Terahertz Spectroscopy and Weak Interactions of Adenosine with Vibrational Mode Analysis
Br?nsted ionic liquids as catalysts for synthesis of 2-pyrazoline derivatives from ketazines
Calculation and Analysis of Electron Transition Spectra, in Computational Simulation in Nanophotonics and Spectroscopy
Calculation of excited states of monolayer TPPA-COF based on First-principles
Calculation of Nonlinear Optical Properties
Can Catenated Nitrogen Compounds with Amine-like Structures Become Candidates for High-Energy-Density Compounds
Carbon Bond Catalysis-Dialkyl Sulfates, Alkyl Sulfonates and Alkyl Hal-ides as Catalysts in Acetal Forming and Related Reactions
Carbon nanobelts with zigzag and armchair edge and interlocked carbon nanobelts for chirality
Carbonized polymer dots assisted thermally activated delayed fluorescence to achieve stronger luminescence
Carboxymethyl cellulose-based supramolecular hydrogel with thermo-responsive gel-sol transition for temporary plugging of oil pipeline in hot work
Catalytic Enantioselective Nucleophilic Addition to Arynes by a New Quaternary Guanidinium Salt-Based Phase-Transfer Catalyst
Catalytic Hydrogenation of Nitroarenes over Ag33 Nanoclusters-The Ligand Effect
Cellulose dissolution and regeneration behavior via DBU-levulinic acid solvents
Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex
Characterization, Analysis, and Theoretical Calculation Studies of Solvates and Cocrystals of Betulin
Charge transfer in superbase n-type doping of PCBM induced by deprotonation
Chemistry of Cyclo-[2n]-Carbon-A Many-Particle Quantum Mechanics Investigation
Chiral coherent control of electronic population transfer-towards all-optical and highly enantioselective photochemistry
Chiral Substitution on Spaced Cations Lead to Improved Properties and Reversible Phase Transition, Broadband Emission in Parent Compound (3APr)PbBr4
Cocrystal of 4,5′-dinitro-3′H-2,4′-bi(1,2,3-triazole) and imidazole-a promising strategy for development of heat-resistant energetic materials
COCRYSTAL PREDICTION OF THE SALICYLIC ACIDNICOTINAMIDE
Cocrystals of Favipiravir-Improved Physicochemical Properties and Solution Stability Study
Combined FTIR-Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol
Combined Molecular Dynamics and Coordinate Driving Method for Automatically Searching Complicated Reaction Pathways
Comparative analysis of interaction of ionic liquids with porous and non-porous electrode materials
Comparative Study of the Optical and Electronic Properties of Y6 Derivatives-A Theoretical Study
Comparative study on ionic liquids and deep eutectic solvents in the separation of fuel additive isopropyl alcohol and ethyl acetate by the experimental study and molecular simulation
Comparison of reactive sites of different conjugated linoleic acid molecules by quantum chemical calculations
Complexes of the noble-gas atoms with borazine-Theoretical insights into structure, stability, and bonding character
Comprehensive protection of Zn metal anode via caprolactam towards highly stable aqueous zinc ions batteries
Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP-pyrimidine-ClF complex
Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents
Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate)
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964
Computational investigation of the structures, properties, and host-guest chemistry of prism[n]arenes
Computational Manifestation of Nitro-Substituted Tris(triazole)-Understanding the Impact of Isomerism on Performance-Stability Parameters
Computational screening of metalloporphyrin-based drug carriers for antitumor drug 5-fluorouracil
Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E
Computational Study of the Photophysical Properties and Electronic Structure of Iridium(III) Photosensitizers Complexes with Electron-withdrawing Groups
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application
Computational Study on Piperazine-1,4-Diium Acetate Using Dft Investigations-Structural Aspects, Topological and Nonlinear Optical Properties
Computational Study on the Mechanisms of Inhibition of SARS-CoV-2 Mpro by Aldehyde Warhead Based on DFT
Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture
Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One
Concerted Intramolecular and Intermolecular Charge Transfer for High-Efficiency Near-Infrared Thermally Activated Delayed Fluorescent Materials Approaching 900 nm
Concretized structural evolution supported assembly-controlled film-forming kinetics in slot-die coated organic photovoltaics
Conjugated Coupler Curvature Enhances Magnetic Spin Coupling in π-Diradicals
Construction of intramolecular donor–acceptor type carbon nitride for photocatalytic hydrogen production
Construction of supramolecular S-scheme heterojunctions assisted by hydrogen bond subtle-tuning actuates highly efficient photocatalytic oxidation
Controllable fluorescent switch based on ferrocene derivatives with AIE-active tetraphenylethene moiety
Controlling the CO2 Reduction Reaction through Dual-Atom Catalysts Embedded in Expanded Porphyrins
Controlling the Energetic Properties of N-Methylene-C-Linked 4-Hydroxy-3,5-dinitropyrazole- and Tetrazole-Based Compounds via a Selective Mono- and Dicationic Salt Formation Strategy
Cooperativity between H-Bonds and Tetrel Bonds. Transformation of a Noncovalent C···N Tetrel Bond to a Covalent Bond
Coordination-induced bond weakening in NiC3-An experimental and theoretical investigation
Copper-Catalyzed Reaction of N-Monosubstituted Hydrazones with CBr4-Unexpected Fragmentation and Mechanistic Study
Copper–zinc-chitosan complex hydrogels-Rheological, degradation and biological properties
Correlating the Solvating Power of Solvents with the Strength of Ion-Dipole Interaction in Electrolytes of Lithium-ion Batteries
Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface-A DFT-MD simulation investigation
Counter-Anions Rendered Weak-Interactions Perturb the Stability of Tyrosinase-Mimicked Peroxo-Dicopper(II) Active Site
Covalent Organic Framework Membrane with Angstrom Discrimination in Pore Size for Highly Permselective Ionic Liquid Nanofiltration
Covalent organic framework-based magnetic solid-phase extraction coupled with gas chromatography-tandem mass spectrometry for the determination of trace phthalate esters in liquid foods
Crystal growth, HOMO-LUMO engineering and charge-transfer emission of TCNB-based donor-acceptor cocrystals
Crystal structure, supramolecular assembly exploration by Hirshfeld surface analysis and DFT inspection of the synthesized functionalized crystalline anilide
Crystallographic, theoretical and conductivity studies of two new complexes [Ni(II) and Cu(II)] based on mixed ligands approach
Cycloaddition – Retro-Electrocyclization Click Reaction of Amine End-Capped Oligoynes with Tetracyanoethylene
C≡N Stretching Frequency as a Convenient Reporter of Charge Separation in Molecular Systems
Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model
Dauricine interferes with SARS-CoV-2 variants infection by blocking the interface between RBD and ACE2
Deciphering melting behaviors of energetic compounds using interpretable Machine learning for melt-castable applications
Deciphering the electrochemical sensing capability of novel Ga12As12 nanocluster towards chemical warfare phosgene gas
Deciphering the Mechanistic Insights of Temporary Directing-Group-Assisted meta-Alkenylation of Complex Biaryl Systems
Decoding Chemical Bonds-Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM
Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
Deep eutectic solvents for effective removal of indoor formaldehyde-Theoretical design, experiment, and adsorption mechanism study
Deep removal of dichloromethane using ionic liquids-Thermodynamic and molecular insights
Defect-free PEO membrane fabrication by hydrogen bonding coupling thermal annealing for carbon capture
Degradation Chemistry of Dimetallaboranes, [(Cp M)2B5H9+x] with [Ph2Se2] (x = 2 or 0, M = V or Cr)
Degradation of xanthene-based dyes by photoactivated persulfate-experimental and computational studies
Dehydration of gypsum waste to recyclable anhydrite using a nano-film reservoir under ambient conditions
Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5)
Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols
DESENHO DE NOVOS HETERODíMEROS COMO PROPOSTA à INIBIDORES DA ACHE HUMANA
Design and synthesis of intrinsic black polyimide with full visible-light absorption and low coefficient of thermal expansion for black flexible copper clad laminates
Design of 3D Metal–Organic Material with Multiple Redox-Active Sites for High-Performance Lithium-Ion Batteries
Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning
Design of insensitive high explosives based on FOX-7-a theoretical prospectives
Design, Synthesis and Characterization of Ferrocene Containing Aromatic Foldamers & Synthesis and Study of Novel Indole Based Chalcones for Anti-cancer Activities
Design, synthesis, and properties of soluble intrinsic black polyimide bearing tetraphenylcyclopentadienone units
Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects
Designing Nanoarchitecture of NiCu Dealloyed Nanoparticles on Hierarchical Co Nanosheets for Alkaline Overall Water Splitting at Low Cell Voltage
Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials
Designing polyurethane-based microcapsules with tailored swelling behaviours for enhanced oil recovery
Desulfurization of diesel via joint adsorption and extraction using a porous liquid derived from ZIF-8 and a phosphonium-type ionic liquid
Detonation properties and sensitivities of a series of -NHNH- -N?=?N- bridged tetrazole-based energetic materials
Development of a fluorescent sensor based on TPE-Fc and GSH-AuNCs for the detection of organophosphorus pesticide residues in vegetables
DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene
DFT computational and spectroscopic studies on andrographolide from different solvent effect
DFT Model of Elemental Sulfur in Sulfolane Solutions
DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical
DFT Studies on Pd-Xiao-Phos-Catalyzed Asymmetric Arylation of Secondary Phosphine Oxides
DFT Studies on the Effect of Additives on Stereoselectivity in the Polymerization of Styrene Catalyzed by Rare Earth Metal Complexes
DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction
DFT study on adsorption of small gas molecules on Pt-capped armchair and zigzag single-walled carbon nanotubes
DFT study on the intermolecular interaction between two energetic ionic salts-a case of TKX-50 and ADN
DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana
DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn (n = 2–12) Clusters
DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters
Difference in the complexation of cholesterol with β-cyclodextrin derivatives-A combined theoretical and experimental study
Dihydroxanthene-derived fluorescent probe with near-infrared excitation and emission maxima for detecting human carboxylesterase-2 and bioimaging
Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds-crystallographic and theoretical evidences
Dipole Moment of the S0 → S1 Chlorophyll a Transition in Solvents with a Varied Refraction Index
Direct time-resolved observation of surface-bound carbon dioxide radical anions on metallic nanocatalysts
Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields
Discovery of 2,4-diphenyl-substituted thiazole derivatives as PRMT1 inhibitors and investigation of their anti-cervical cancer effects
Discovery of a series of silicon-based ferrimagnets in CrMnSin (n?=?4–20) clusters
Discovery of natural multi-targets neuraminidase inhibitor glycosides compounds against influenza A virus through network pharmacology, virtual screening, molecular dynamics simulation, and in vitro experiment
Discovery of potential RIPK1 inhibitors by machine learning and molecular dynamics simulations
Discovery of the Caged-Vibsane Norditerpenoids with Unprecedented Chemical Architectures and Exploration of Their Various Acid Tolerances
Distinct Electronic Effect on Borane and Boryl Nickel Complexes for Catalyzing H2 Activation
Distortion-controlled 1,2-dicarbene reactivity of 3-triflyloxybenzynes-a theoretical approach
Donor Radii in Rare-Earth Complexes
Dose alkyl chain unsaturation could affect tunability of the aryl alkyl imidazolium-based ion pairs
Double-chain conjugated carbonyl polymer cathode for rechargeable magnesium batteries
Dual-emissive Iridium(III) Complexes as Phosphorescent Probes with Orthogonal Responses to Analyte Binding and Oxygen Quenching
Dual-state emission of D-A-D type benzothiadiazole derivatives for the sensitive detection of amine compounds
Dye Modified Phenylenediamine Oligomers-Theoretical Studies on Drug Binding for Their Potential Application in Drug Sensors
Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes-A Theoretical Study
Effect of anion and methylation on the interionic interactions and reactivity of 1-butyl-2,3-dimethyl imidazolium-based ionic liquids
Effect of conjugation length on fluorescence characteristics of carbon dots
Effect of coordination environment on polycondensation of polyester catalyzed by organic titanium compounds
Effect of electric field intensity on droplet fragmentation in oil-in-water-in-oil (O-W-O) emulsions-A molecular dynamics study
Effect of Functional Group Position in Co-formers and Solvent on Cocrystal Polymorphism-Stoichiomorphism-A Case Study
Effect of ligand coordination on the mechanism and regioselectivity of cobalt-catalyzed hydroboration-cyclization of 1,6-enynes
Effect of microplastics on the adherence of coexisting background organic contaminants to natural organic matter in water
Effect of microplastics on the degradation of tetracycline in a soil microbial electric field
Effect of push–Pull functional group on the ESIPT behaviour and photophysical property of thiolflavone-based compound-a TD-DFT investigation
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes
Effect of steric hindrance and number of substituents on transfer and interface properties of Y-shaped hole-transporting materials for perovskite solar cells
Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications
Effect of thionation of carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads
Effective electrostatic potential surface and aromatic affinity as quantitative guide for deep extraction denitrification from aromatic-rich oils
Effects of Au6 and Au20 Adsorption Sites of Cyromazine–Au Complexes by Raman Spectroscopy and Density Functional Theory
Effects of external electric fields on molecular properties of nitrogen-tetrafluoromethane complex-A density functional theory study
Efficient absorption of low pressure NH3 by non-ionic phenol-based deep eutectic solvents with multiple acidic sites
Efficient adsorption of bisphenol A by metal-organic frameworks-derived N-doped carbon nanoflakes-adsorption performance and mechanism investigation
Efficient and Selective Recovery of Gold from Thiosulfate Leaching Solution Using Functionalized β-Cyclodextrins Synthesized by a Steric Hindrance Strategy
Efficient capture of benzene and its homologues volatile organic compounds with protic [MIM][NTF2] and aprotic [EMIM][NTF2] ionic liquids
Efforts to understand the degree of carboxylate substitution in cis-[Pt(S(O)Me2)(guanidine)Cl2]-Synthetic, Structural and DFT Studies
Electric-Field Effects on the Internal Charge Reorganization Energies of Crystalline Organic Semiconductors
Electrical Properties of CF3SO2F Insulating Gas based on Density Functional Theory
Electrically Controlled Adsorptive Membranes with Tunable Affinity for Selective Chromium (VI) Separation from Water
Electrochemical properties of endohedral halide (F-, Cl- and Br-) encapsulated Mg12O12 nanocage for metal-ion batteries
Electron Density Learning of Z-Bonds in Ionic Liquids and Its Application
Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy
Electronegativity effect on the ESIPT process of 4′-N,N-dimethylamino-3-hydroxyflavone (DMA3HF) and its derivatives
Electronic and gas sensing properties of ultrathin TiO2 quantum dots-A first-principles study
Electronic and optical properties of chemically modified 2D GaAs nanoribbons
Electronic and Optical Properties of Finite Gallium Sulfide Nano Ribbons-A First-Principles Study
Electronic delocalization in charged macrocycles is associated with global aromaticity
Electronic Modulation Induced Luminescence from Triphenylamine Derivative and Temperature Sensor Application
Electronic Rearrangement in Steps of Reductive Elimination of Polar Electrophiles Leads to Refinement of Redox Events
Elucidating the electronic synergetic effects in heteroatomic doped FeN4-C-N-R (R= -F, -Cl, -Br) oxygen reduction catalysts
Elucidating the mechanism and regioselectivity of phosphine-catalyzed transformation of MBH carbonate
Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene-PEDOT material
End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency
Energetic Bi-diazole 'Transformers' toward High Energy Thermostable Energetic Compounds
Energetic N-Nitramino-Substituted 1,2,4-Triazole and Corresponding Salts-Green Primary Explosives with Excellent Detonation Performance
Energetic performance of trinitromethyl nitrotriazole (TNMNT) and its energetic salts
Energy Barrier of Photoinduced Charge Separation in the Reaction Centers of Photosystems I and II
Engineering Diselenide-IR780 Homodimeric Nanoassemblies with Enhanced Photodynamic and Immunotherapeutic Effects for Triple-Negative Breast Cancer Treatment
Engineering Radioactive Microspheres for Intra-Arterial Brachytherapy Using Radiation-Induced Graft Polymerization
Engineering singlet and triplet excitons of TADF emitters by different host-guest interactions
Enhanced blackness and solubility of polyimide via introducing propeller-shaped chromophore
Enhanced electrochemical treatment of humic acids and metal ions in leachate concentrate
Enhanced TC degradation by persulfate activation with carbon-coated CuFe2O4
Enhancement of anti-diabetic activity of pomelo peel by the fermentation of Aspergillus oryzae CGMCC23295-In vitro and in silico docking studies
Enhancement of metal-binding affinity for Cu+ Cu2+ complexes by hydrogen bond network
Enhancement of solubility and dissolution rate of dipyridamole by salifying-Preparation, characterization, and theoretical calculation
Enhancing operational stability of OLEDs based on subatomic modified thermally activated delayed fluorescence compounds
Enhancing photodynamic inactivation via tunning spatial constraint on photosensitizer
Enhancing Stability in Polynitrogen Compounds-Mechanisms and Strategies
Environment-friendly and high-performance azo dye substitutes for enhanced optical characteristics and color fastness
Equilibrium solubility, solvation and dissolution thermodynamics, and density functional theory study of albendazole in solutions of acetone-methanol-isopropanol + water
ESIPT and anti-Kasha behavior in hydroxy-aza-[n]cycloparaphenylenes
ETS -NOCV and IRI Analysis of the Amide Catalyzed Amide - Imidic Acid Tautomerism of Variously Substituted Amides
Excess Properties, Computational Chemistry, and Spectral Analysis of [Diethanolamine + Alcohols (Ethanol, n-Propanol, or n-Butanol)] Ion-Like Liquids
Excited dipole bound electronic states of potassium iodide anions-A theoretical perspective
Excited-state dynamics of C3-symmetric heptazine-based thermally activated delayed-fluorescence emitters
Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials
Experimental and Computational Studies on the Effects of C(2) Methylation on the Properties and Gas Separation Performance of Polyimide-Ionene Membranes
Experimental and DFT research for the effects of sodium on the heterogeneous reaction between NO and semichar derived from O2-CO2 pretreatments
Experimental and Theoretical Investigation on the Extractive Mass Transfer of Eu3+ Ions Using Novel Amide Ligands in 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide
Experimental and Theoretical Study of the New Leveler Basic Blue 1 during Copper Superconformal Growth
Experimental, Computational investigations and biological evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole- Cytotoxicity MTT assay
Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane
Exploiting the (–C–H···C–) Interaction to Design Cage-Functionalized Organic Superbases and Hyperbases-A Computational Study
Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties
Exploration of high-performance triptycene-based thermally activated delayed fluorescence materials via structural alteration of donor fragment
Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations
Exploring Benzene Ru(II) Complexes of 2-Subsitituted Quinoline-Napthyridine Ligands-Synthesis, Biomacromolecular Binding and DFT Investigations
Exploring Differences in Lanthanide Excited State Reactivity Using a Simple Example-The Photophysics of La and Ce Thenoyltrifluoroacetone Complexes
Exploring novel naphthalene-fused octacyclic core-based non-fullerene acceptor materials with augmented optoelectronic attributes for stable and efficient solar cells
Exploring Robust Delayed Fluorescence Materials via Structural Rigidification for Realizing Organic Light-Emitting Diodes with High Efficiencies and Small Roll-Offs
Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters
Exploring the effects of counterions and solvents on binuclear and tetranuclear Cu(II) oligo(N,O-donor) salamo-based complexes
Exploring the influence of the phosphorus-heteroatom substitution in Nnicotine on its electronic and vibrational spectroscopic properties
Exploring the promising application of Be12O12 nanocage for the abatement of paracetamol using DFT simulations
Exploring the Steric Effect in the Formation of Hydrogen Bonded Complexes of Isopropyl Amine with Aryl Ethers in n-Hexane
Exploring π-π Interactions and Electron Transport in Complexes Involving Hexacationic Host and PAH Guest
Exposing the Oxygen-Centered Radical Character of Tetraoxido Ruthenium(VIII) Cation
Extending the large molecule limit The role of Fermi resonance in developing a quantum functional group
Extractive Adsorption of Lactic Acid from Fermentation Broth on a Novel Ion Exchange Resin Impregnated by the [Bmim]PF6 Ionic Liquid
Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials
Facile Wet Chemical Synthesis of Dimeric Triangulene Derivatives through Intramolecular Radical-Radical Coupling
Fast and Selective Luminescent Sensing by Langmuir-Schaeffer Films Based on Controlled Assembly of Perylene Bisimide Modified with A Cyclometalated Au(III) Complex
FEATURES OF DICYANAMIDE BINDING TO A POLYNUCLEAR METALLAMACROCYCLIC COPPER COMPLEX
Five-membered vs. six-membered ESIPT in 3,5-dihydroxychromone
Flotation and adsorption of novel Gemini decyl-bishydroxamic acid on bastnaesite
Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies
Fluorescent Origin and Chiral Nature of M?bius Carbon Nanobelts
Fluorination and Conjugation Engineering Synergistically Enhance the Optoelectronic Properties of Two-Dimensional Hybrid Organic–Inorganic Perovskites
Fluorination effects probed in 4-fluoroacetophenone and its monohydrate
Fluxional Hydrogen Bonds in Small Water Clusters (H2O)n (n?=?2–6)
Fractionation of poplar wood with different acid hydrotropes-Lignin dissolution behavior and mechanism evaluation
Free radical formation via BDE-209 thermolysis in the precalciner of a cement kiln-Simulation and DFT study
Free Radical-Mediated Photocyclization of Triphenylphosphindole Oxides for Photoactivated and Self-Reported Lipid Peroxidation
From Concept to Synthesis-Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening
From Helices to Crystals-Multiscale Representation of Chirality in Double-Helix Structures
Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons-Search for stable and potential energetic materials
Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking
Glyburide in a series co-solvent solutions-Solubility and modeling, solvation and quantum chemistry research
Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design-Mathematical Insights and Computational Analysis with DFT and QTAIM
Graphdiyne-porphyrin composite materials GDY-Por and Por@gdy for lithium ion battery anodes
Graphene Oxide-Based Aluminum Complex Ion Supercapacitor
Green and designable deep eutectic solvents for extraction separation of oxygenated compounds in Fischer-Tropsch oil products
Green synthesis and theoretical study of new 1,3,4-oxadiazoles-Application of Cu-Fe3O4@MWCNT magnetic nanocomposites
Grinding-induced supramolecular charge-transfer assemblies with switchable vapochromism toward haloalkane isomers
Halogen Bond-Aided Chiral Host–Guest Complexation between Iodoflurinated Benzene Derivatives and Molecular Tweezers
Halogen Bonding Involving Isomeric Isocyanide-Nitrile Groups
Harnessing the radical potential of calcium-activated biochar for non-peroxide catalytic degradation of bisphenol S
Heavy Pnicogen Atoms as Electron Donors in Sigma-Hole Bonds
Heptagon-Embedded Helicene Derivatives-Synthesis, Crystal Structural Analyses, and Circularly Polarized Luminescence
High pressure behaviour of the organic semiconductor salt (TTF-BTD)2I3
High-energy nitrogen rings stabilized by superatom properties
High-performance black polyimide with improved solubility for flexible printed circuit boards
Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex-synthesis, experimental and computational study
Highly efficient and thermally stable fullerene-free organic solar cells based on a rhodanine acceptor to enhance photovoltaic performance
Highly efficient color-tunable organic co-crystals unveiling polymorphism, isomerism, delayed fluorescence for optical waveguides and cell-imaging
Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer ag
Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction
Highly robust quantum mechanics and umbrella sampling studies on inclusion complexes of curcumin and β-cyclodextrin
Highly Solvent Resistant Small-Molecule Hole-Transporting Materials for Efficient Perovskite Quantum Dot Light-Emitting Diodes
Host–guest interactions in the solid state structure of a zinc(II) compound with a protonated diamine and DFT study
How polymer infiltration affects metal-organic frameworks-based facilitated hybrid membrane performances for CO2 separation
Humidity-Oxygen- Insensitive Organic Synaptic Transistors Based on Optical Radical Effect
Hybrid-ion strategy enables ultra-long life aqueous iron-organic batteries
Hydration Mechanism and Its Effect on the Solubility of Aripiprazole
Hydrazine Hydrate-Initiated GO-PAN Composite Fiber Cyclization Reaction to Achieve Chemical Stabilization of PAN
Hydrogen bond ferroelectric liquid crystal for tripartite temperature sensor-Experimental and computational (DFT) studies
Hydrogen-bonded organic framework-based bioorthogonal catalysis prevents drug metabolic inactivation
Hydrolysis and condensation of monobutyltin chloride-reaction process analysis with DFT
Hydroxyl-groups engineering of triazole-based polymers for efficient photocatalytic hydrogen peroxide production
Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT Studies, molecular docking, biological activity
Identification of novel carbonic anhydrase II receptor-targeting drugs for treating myocardial infarction through the mechanism of Xue-Fu-Zhu-Yu decoction
Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells
Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene
Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes
Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology
Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile
Importance of solvents role in molecular and electronic properties, DFT, spectroscopic, Electron-hole transition, chemical reactivity, topology and molecular docking investigations
Improved electrochemical detection of copper ions in nitrogen doped ta-C films for marine corrosive monitoring
Improved Prediction of Reaction Kinetics for Amine Absorbent-based Carbon Capture using Reactive Site-based Transition State Conformer Search Method
Improving predictions and understanding of primary and ultimate biodegradation rates with machine learning models
In silico approaches for the identification of novel ULK1 inhibitors-pharmacophore model, molecular docking and molecular dynamics simulations
In situ ligand-modulated activation of inert Ce(III-IV) into ozonation catalyst for efficient water treatment
In vitro cytotoxicity evaluation of organotin(IV) complexes derived from bisphosphoramide ligand
In-Silico aided screening and characterization results in stability enhanced Novel Roxadustat co-crystal
In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2
In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking.
Inclusion Complexes of Metastable-State Photoacid with High Acidity and Chemical Stability
Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems-a DFT study
Influence of nitroamino?nitroimino tautomerism-A useful theoretical supplement for nitroamino-based energetic materials
Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies
Influence on the volatilization of ethyl esters-Nonnegligible role of long-chain fatty acids on Baijiu flavor via intermolecular interaction
Insertion of molecular hydrogen into slit-shaped carbon pores-theoretical study
Insight into (Z)-Ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance
Insight into a novel cobalt complex with promising electric energy stocker properties-A combined DFT and experimental study
Insight into functional groups of salt compounds on the performance of viscoelastic surfactant-based fluids
Insight into the effect of side chains on thermal transport of organic semiconductors
Insight into the evolution upon ionization from tin-oxo cage photoresist and counterions by DFT calculation
Insight into the interaction of pluronic F-127 functionalized boron nitride nanosheets with piezoelectric poly(l-lactic acid) nanofiber scaffolds for bone tissue engineering applications
Insight into the selective oxidation behavior of organic pollutants via Ni-N4-C mediated electron transfer pathway
Insight into the shear stability of the polymer-metal complexes-Experiment and density functional theory studies
Insight into Understanding the Inverse Isotope Effect in a One-Dimensional Spin-Peierls-Type Molecular Solid
Insight of interaction in kojic acid-urea derivatives deep eutectic solvent from physicochemical characterization and computation simulation
Insight on the structural, electronic and optical properties of Zn, Ga-doped-dual-doped graphitic carbon nitride for visible-light applications
Insights into ball milling treatment promotes the formation of starch-lipid complexes and the relation between multi-scale structure and in vitro digestibility based on intermolecular interactions
Insights into the mechanism of electric field regulating hydrogen adsorption on Li-functionalized N-doped defective graphene
Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects
Insights into the Zintl Cluster Mediated Disulfide Bond Separation
Insights into Unconventional Intramolecular CH???CO Interaction in Os3(CO)9(μ-H)2(μ3-η1- η1- η2-C16H8) Crystal
Insights into vibrational and electronic properties of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) chemical bonding with (CuO)n clusters
Insights of the pH-dependent emission of carbon dots a density functional theory study
Interaction behavior study of HCl on (ZnS)n (n?=?1–12) clusters and HCl effect on Hg0 adsorption
Interaction of serotonin and histamine with water and ethanol-Evidence from theoretical investigations
Interactions of adenine–thymine base pair with potassium cation and water clusters
Intermolecular charge-transfer complex between solute and ionic liquid-experimental and theoretical studies
Introducing the various electron withdrawing functions in trigging the optical nonlinearity of benzodithiophene based chromophores
Investigating sulfonamides - Human serum albumin interactions-A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking
Investigating the Chemical Reactivity of Kahalalides-A Promising Source of Therapeutic Peptides from Marine Natural Products
Investigating the influence of substituent groups in TTM based radicals to the excitation process
Investigating two structurally different penta-coordinated trigonal bipyramidal Co(II) non-symmetric salamo-type complexes
Investigation into Pigmentation Behaviors and Mechanism of Pigment Yellow 180 in Different Solvents
Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib
Investigation of structural, spectral, and electronic properties of complexes resulting from the interaction of acetonitrile and hypohalous acids
Investigation of the Effect of Solvents on the Synthesis of Aza-flavanone from Aminochalcone Facilitated by Halogen Bonding
Investigation of the synergistic effect of O2-H2O pretreatment and Na addition on the NO-semichar reaction
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory
Investigation of γ-irradiation dependent structural properties of LLM-105?by ultraviolet-visible diffuse reflectance spectroscopy
Investigation on solid-liquid equilibrium behavior of 4-cyanobenzoic acid in fourteen mono-solvents
Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT QTAIM NBO NLO and 1H-NMR
Ion-exchange purification, Nano-HPLC–MS MS identification and molecular dynamics simulation of novel umami peptides from fermented grain wine
Is there a Covalent Au(I)–Au(I) Bond in the trans-(AuX)2 (X = F, Cl, Br, I) Structure？
Isomeric Thiadiazole-xLi+(x = 1, 2) templates found to be efficient in search of potential H2 storage systems; a computational study
Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity
Kokumi-Enhancing Mechanism of N-l-lactoyl-l-Met Elucidated by Sensory Experiments and Molecular Simulations
Large-molecular-weight PVP-functionalized stacked upconversion nanoplates for high-performance individual marking
Lattice-Selective Cross-Interface Bidentate Passivation for Efficient Bifacial Tandem Carbon-based Perovskite Solar Cells
Ligand and Substituent Effect on Regium?π Bonding in Cu and Ag π-Conjugated Complexes-A Density Functional Study
Ligand Effects on Isomerization-Bond-Formation Networks in Stereodivergent Pd-Cu Dual Catalysis Involving Stereochemically Dynamic Allylpalladium Intermediates
Linear and Nonlinear Optical Responses of Nitrobenzofurazan- Sulfide Derivatives DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer
Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives
Lithium isotope Separation by precipitation method coupled with solvent extraction with 1-Hydroxy-4-(p-toluidino) anthraquinone
Locking water molecules via ternary O-H···O intramolecular hydrogen bonds in perhydroxylated closo-dodecaborate
Lone-pair, Electron-dominated, Nonlinear Optical Responses in Sulfur Clusters and Electric Tunability Properties
Low-cost Fully Non-Fused Ring Acceptor Enables Efficient Organic Photovoltaic Modules for Multi-scene Applications
Low-temperature structural deformation and fragmentation of lead styphnate by in-situ experiments and calculation
Low-Temperature-Resistant Elastic Organic Crystals with Variable Amplified Spontaneous Emissions
Luminescent four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing the pyridyl-imidazolylidene ligand
Luminescent Heterobimetallic Au(I)-Ag(I) Complex Stabilized by a Unique Acetylide Fragment
Machine learning methods for developments of binding kinetic models in predicting protein-ligand dissociation rate constants
Machine learning prediction of delignification and lignin structure regulation of deep eutectic solvents pretreatment processes
Macrophage-Inspired Degradation-Activation System Enables Ultrasensitive Multicolor Detection of Haloacetic Acids via Janus Perovskite Halide Exchange
Manipulating fluorine induced bulky dipoles and their strong interaction to achieve high efficiency electric energy storage performance in polymer dielectrics
Manipulating nitration and stabilization to achieve high energy
Manipulating the ESPT process and photophysical properties of HQCT by water-based hydrogen bond bridge
Markovnikov vs anti-Markovnikov Iodine-Mediated Acyloxyselenenylation of Alkenes and Dienes with Elemental Selenium and Carboxylic Acids
Measurement of Solubility and Molecular Simulation of Dissolution Behavior of Isonicotinamide in 15 Pure Solvents
Measurement, Correlation, and Analysis of the Solubility of Triethylamine Hydrochloride in ten Pure Solvents
Mechanism Analysis and Property Prediction of Extended Surfactants Based on the Respectively Optimized Force Field
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters
Mechanism Insight into the Conversion between H2S and Thiophene during Coal Pyrolysis
Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core–shell catalyst
Mechanism of photocatalyzed imine conversion-a relayed process of sequential energy transfer, single electron transfer and proton transfer
Mechanisms of Cu(II) enhancing photolysis of tetracycline under UV irradiation
Mechanisms of ssDNA aptamer binding to Cd2+ in aqueous solution-A molecular dynamics study
Mechanistic Details of the Titanium-Mediated Polycondensation Reaction of Polyesters A DFT Study
Mechanistic insights into photoinduced energy and charge transfer dynamics between magnesium-centered tetrapyrroles and carbon nanotubes
Mechanistic Investigation of Isobutanol-Isobutyl Acetate Separation by Extraction Using Low-Transition Temperature Mixtures
Mechanistic Study on the Formation of the Alkyl Acrylates from CO2, Ethylene and Alkyl Iodides over Nickel-based Catalyst
Metal charge-directed enantiodivergent asymmetric transfer hydrogenation of ketones
Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer-insights from density functional theory
Metal-Metal Bonds with Unusual Oxidation States in Early s-Block Elements-A Computational Perspective
Metallophilic and Inter-Ligand Interactions in Diargentous Compounds Bound by a Geometrically Flexible Macrocycle
Methoxylated Quinoline-Chalcones with Potential Pesticidal Activity From Synthesis to Supramolecular Framework
Microfluidic Printing of Vertically-Oriented Nanosheets-MOFs Hetero-Interface for Intensive Pseudocapacitive Storage
Microwave-assisted solvent-free synthesis, Hirshfeld surface analysis and DFT studies of 1-(hydroxymethyl)-pyrazoles
Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory
Mitochondria-targeted ruthenium(II)-based phosphorescent chemodosimeter for peroxynitrite detection in drug-induced liver injury
Mobile hydrogen-bonding donor in covalent organic framework for efficient iodine capture
Modeling of DNA interactions with anti-cancer activity drugs using the ONIOM method
Modified superhydrophobic magnetic Fe3O4 nanoparticles for removal of microplastics in liquid foods
Modifying the electron capture decay rate of 7Be by using small fullerenes
Modulating organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6
Molecular Adsorption-Induced Interfacial Solvation Regulation to Stabilize Graphite Anode in Ethylene Carbonate-Free Electrolytes
Molecular aggregation kinetics of Heteropolyene-An Experimental, topological and solvation dynamics studies
Molecular design and experimental study of the conversion of cellulose to 5-HMF catalyzed by different ratios of Br?nsted -Lewis acidic deep eutectic solvents
Molecular Dynamics Simulation of CO2 Hydrate Growth in NaCl Aqueous Solution.png
Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil-water interface
Molecular dynamics simulation of the distribution of potassium perfluorooctanesulfonate in water
Molecular Dynamics Study of Silica Nanoparticles and CO2-Switchable Surfactants at an Oil–Water Interface
Molecular dynamics study on the dissolution characteristics and cluster formation of Li2CO3 in supercritical water
Molecular identification of organic acid molecules from α-pinene ozonolysis
Molecular Insights into Cucurbit[8]uril?Mediated Complexes-Enhanced Interaction Cooperation towards Pseudostatic Dynamics - 副本
Molecular Insights into Cucurbit[8]uril?Mediated Complexes-Enhanced Interaction Cooperation towards Pseudostatic Dynamics
Molecular ionization potentials of triglycerides and mechanism analysis of streamer discharge in vegetable insulating oil
Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents-First theoretical framework
Molecular orbital and topological electron density study of n → πx interactions-amides and thioamides cases
Molecular scale behavior of xylan during solvent-controlled extraction and precipitation
Molecular simulation and experimental insights into the separation of dimethyl carbonate and isopropyl alcohol using imidazolium ionic liquids
Molecular structure, physicochemical properties, Impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-Acetamido benzoic acid
Monoterpenoid indole alkaloid dimers from the Melodinus axillaris induce G2-M phase arrest and apoptosis via p38 MAPK activation in HCT116 cells
Multi-resonance thermally activated delayed fluorescence molecules with intramolecular-lock-theoretical design and performance prediction
Multifunctional Dapsone Additives Prepare Efficient and Stable Perovskite Solar Cells
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′-bipyridyl-embedded cycloparaphenylenes ligands exhibiting ultrahigh third-order nonlinear optical performance
N-Indolyl diiron vinyliminium complexes exhibit antiproliferative effects in cancer cells associated with disruption of mitochondrial homeostasis, ROS scavenging, and antioxidant activity
Nano-assembled modified graphene composites based on rapid microwave fabrication for thermal management
Nano-enhanced drug delivery of dacarbazine using heteroatoms (B, N, P, S) doped Ag-functionalized silicene nanomaterials
Natural deep eutectic solvents of γ-valerolactone and formic acid for oxidative desulfurization with superior efficiency
Nature of a Tetrabutylammonium Chloride–Levulinic Acid Deep Eutectic Solvent
Nature of Chemical Bond in BeF? Anion-A Charge Shift Bond From Electron Density Signatures
Nature-inspired construction of multifunctional composited membrane by in situ formation TA-APTES NPs for selective adsorption of tetrabromobisphenol a and oil-water separation
New insights into the structure-activity relationship for CO2 capture by tertiary amines from the experimental and quantum chemical calculation perspectives
Nitrogen Atom Induced Contrast Effect on the Mechanofluorochromic Characteristics of Anthracene-Based Acceptor-Donor-Acceptor Fluorescent Molecules
Noncovalent Interactions of Aromatic Heterocycle-Rotational spectroscopy and theoretical calculations of the thiazole-CF4 and thiazole-SF6 complexes
Novel insights into the effects of asphaltenes on oil phase properties
Novel jellyfish-shaped resorcin[4]arene macrocyclic cocrystal via collaboration of macrocyclic chemistry and co-crystal engineering
N?N bridged pyrazoles from nitrogen-centered radicals-A comparative study of spin densities, molecular structures, and reactivities
Occurrence and Formation Mechanism of PCDD-Fs and SCCPs in Chlorinated Paraffin Products
On the Aromaticity of Puckered Ions C4H42+ and B4H42? Deciphering the Origin of Nonplanarity
On the importance of unconventional Cu?π interaction in tetrachloro-bis(1,10-phenanthroline)-dicopper(II) complex-Insights from experiment and theory
On-surface synthesis of nitrogen-doped nanographene with an [18]annulene pore on Ag(111)
One-dimensional molecular co-crystal alloys capable of full-color emission for low-loss optical waveguide and optical logic gate
One-Step Synthesis of Fragment-Reduced Graphene Oxide as an Electrode Material for Supercapacitors
One-step synthesis of Janus hydrogel via heterogeneous distribution of sodium α-linoleate driven by surfactant self-aggregation
Open-Cage Fullerene as a Macrocyclic Ligand for Na, Pt, and Rh Metal Complexes
Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine
Optimal preparation of pyrene magnetic molecularly imprinted polymers by simulation calculation and study of its adsorption properties
Optimizing water dissociation dehydrogenation process via Sn single atom incorporation for boosting photocatalytic CO2 methanation
Organosulfur and Organoselenium Functionalized Benzimidazo[1,2-a]quinolines
Oriented External Electric Field Modulated Superhalogen Characteristic and Photoelectric Properties of Al4N2 Cluster
Outstanding inhibition of H2O2 generation in doubly doped graphene-The synergy of two heteroatoms opens a new chemical path
Overlooked Solid State Structure of 1,3-I2C6F4—The Meta-Member of an Iconic Halogen Bond Donors Trio
Oxidative Addition and β-hydride Elimination by a Macrocyclic Dinickel Complex Observing Bimetallic Elementary Reactions
Pd and Pt Metal Atoms as Electron Donors in σ-Hole Bonded Complexes
Perception of Insight in the Formation of Solid Electrolyte Interphase
Performance evaluation and efficiency of functionalized cellulose nanocomposites for the removal of pharmaceutical contaminants from the aqueous environment
Peripheral structural modification for devising push–pull strategy into 1,3,5-triaryl-2-pyrazoline-based compounds for nonlinear optical insights via density functional theory approach
Phase equilibria and mechanism analysis of separating ethanol from fuel additives by chord chloride-deep electrochemical solvents
Photocatalytic 1,2-Phosphorus-Migrative [3 + 2] Cycloaddition of Tri(t-butyl)phosphine with Terminal Alkynes
Photocatalytic degradation of different antibiotics by TiO2-carbon composites-a case study of tetracycline and ciprofloxacin
Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand
Photostimulated Covalent Linkage Transformation Isomerizing Covalent Organic Frameworks for Improved Photocatalytic Performances
Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′-Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis
Physicochemical Characterization of Clay and Study of Cationic Methylene Blue Dye Adsorption
Piezo-photocatalysis of Sr-doped Bi4O5Br2-Bi2MoO6 composite nanofibers to simultaneously remove inorganic and organic contaminants
Piezoelectric charges elicited a chain reaction of sulfite activation-Performance and mechanism
Polyanion-induced single zinc-ion gel polymer electrolytes for wide-temperature and interfacial stable zinc-ion hybrid capacitors
Polymorphism and Multi-Component Crystal Formation of GABA and Gabapentin
Predictive models for metal-metal bond dissociation free energies between aluminum(III) and a series of transition metal carbonyls
Preparation of a Compound With Si(II)–Si(IV)–Si(II) Bonding Arrangement
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents
Probing Near-infrared Absorbance of E and Z Diazene Isomers via Antiaromaticity
Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts-A DFT study
Probing the effect of magnesium doping on the structural and electronic properties of boron clusters
Probing the REDOX effect of helical tetraspirobenzene on nonlinear optical properties
Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material-experimental, theoretical and in silico investigation
Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes
Promoting through-space charge transfer-based TADF via rational alignment of quasi-planar donor and acceptor in solid state
Protein3D-Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Psoralidin–cucurbit[7]uril complex with improved solubility to tackle human colorectal cancer-experimental and computational study
Push-Pull and Conventional Nitriles as Halogen Bond Acceptors in their Cocrystals with Iodo-substituted Perfluorobenzenes
QSPR models for sublimation enthalpy of energetic compounds
Quantifying the Electronic Effect of C4 and C4' Positions of Bipyridine Ligand on Pd(II)-Rh(I)-Catalyzed Conjugate Addition Reaction
Quantum calculation assisted efficient lithium extraction from unconventional oil and gas field brine by β-diketone synergic system
Quantum Chemical Insight into 1,2-Shift Rearrangement in Bromination of Allylaryls
Quantum chemical study on the catalytic debromination mechanism of brominated epoxy resins
Quantum mechanical assessment on the optical properties of capsanthin conformers
Quasi-open Cu(i) sites for efficient CO separation with high O2-H2O tolerance
Raman spectroscopy and quantum chemical calculation on YCl3-KCl molten salt system
Rare formyl-coordinated homotrinuclear copper(II) salamo-based N2O3-donor complex-Experimental and theoretical studies
Rational design of AIEE sensor-Ultrafast detection of methanol in liquid and gaseous states with highly sensitive and selective performance
Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM
Rational design of soluble intrinsic black polyimide containing tetraphenylcyclopentadienone-based chromophore
Re-establishing the Lost Covalency of the Inverted Bond in [1.1.1]Propellane
Reaction Mechanism and Effect of Substituent in Direct Bromination of Indoles
Reaction Mechanism and Kinetics for the Selective Hydrogenation of Carbon Dioxide to Formic Acid and Methanol over the [Cu2]0,±1 Dimer
Reaction mechanism of sodium with hydrogen fluoride in the formation of sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer
Reaction mechanism of ZrAln (n=1-4) clusters and water molecules-A density functional theory study
Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent
Realizing long range π-conjugation in phenanthrene and phenanthrene-based molecular crystals for anomalous piezoluminescence
Red thermally activated delayed fluorescence emitters based on phenazine-derived electron donors and solution-processed OLEDs
Redox-Activated NO Release in Monolayer Regime
Regioselective Direct C–H Bond Heteroarylation of Thiazoles Enabled by an Iminopyridine-Based α-Diimine Nickel(II) Complex Evaluated by DFT Studies
Regioselective Synthesis of 2,4- and 2,5-disubstituted 1,3-thiazoles from 2-oxo-2-(amino)ethanedithioates via Base Catalysed Cyclization
Regulating fluorescent properties and ESIPT behavior of novel flavone-based fluorophore by replacing oxygen atom in proton donor-acceptor with sulfur atom
Reliable and accurate prediction of basic pK_a values in nitrogen compounds-the pK_a shift in supramolecular systems as a case study
Remote stereocontrol with azaarenes via enzymatic hydrogen atom transfer
Research on solubility behavior of iminostilbene in twelve mono-solvents-Measurement, modeling, molecular simulation and thermodynamic properties
Research on the reaction path of chlorobenzene oxidation by electrochemical-sodium persulfate system
Restricted intramolecular vibrations assisted enhanced fluorescence emission response of probe
Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative
Revealing the Mechanism of Glutamic Acid-Functionalized Layered Double Hydroxides and its Removal Mechanism for Cr(VI) from Microscopic and Macroscopic Perspectives
Reversible and irreversible stimuli-responsive chromism of a square-planar platinum(II) salt
Role of excited-state hydrogen bonding in CO2 photoreduction catalyzed by sodium magnesium chlorophyll
Role of extended end-capped acceptors in non-fullerene based compounds towards photovoltaic properties
Role of Maillard reactions in co-pyrolysis of lignite and spent coffee grounds-Fixation of nitrogen in semicoke and improved adsorption of phenols
Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile-Anti depressant agent
Role of the solvent polarity on the optical and electronic characteristics of 1-iodoadamantane
Role of π-Radical Localization on Thermally Stable Cross-Links Between Polycyclic Aromatic Hydrocarbons
Room-temperature synthesis of magnetic thiophene-based covalent organic frameworks for derivatization-assisted GC–MS analysis of estrogens in environmental water
Route to Stabilize Cubic Gauche Polynitrogen to Ambient Conditions via Surface Saturation by Hydrogen-1
Salt-Induced Coil–Globule Transition of Sulfonate-Modified HPAM is Affected by the Branched Chain Length
Scavenging of “Dead Sulfur” and “Dead Lithium” Revealed by Integrated–Heterogeneous Catalysis for Advanced Lithium–Sulfur Batteries
Screening for the adsorption-activated H2O2 and peroxymonosulfate for high-performance heteroatom-doped graphene
Selective adsorption of 1-hydroxyethylidene-1,1-diphosphonic acid on calcite surface in smithsonite flotation system
Selective Confinement of Potassium, Rubidium, or Caesium Ions in a Non-covalent Hydroxyproline Octamer Cage Stabilized by Cis-hydroxyl Locks
Self-acclimation mechanism of pyrite to sulfamethoxazole concentration in terms of degradation behavior and toxicity effects caused by reactive oxygen species
Self-Assembled Lenalidomide-AIE Prodrug Nanobomb for Tumor Imaging and Cancer Therapy
Self-gelation techniques for amoxicillin-formulation and characterization
Self-Reporting Photodynamic Nanobody Conjugate for Precise and Sustainable Large-Volume Tumor Treatment
Separation of fuel additives based on mechanism analysis and thermodynamic phase behavior
Significant influence of water molecule on the SO3 + HCl reaction in the gas phase and at the air-water interface
Similar but Not Same-Impact of Structurally Similar Coformers on Co-crystallization with Telmisartan
Simulation of exciton spectra in disordered supramolecular polymers-Exciton localization in cisoid indolenine squaraine hexamers
Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge featured
Simultaneous leaching and separating of palladium from spent palladium catalyst by tribromide ionic liquids as non-volatile oxidizing solvents
Simultaneously regulating absorption capacities and antioxidant activities of four stilbene derivatives utilizing substitution effect
Single Vacancy-Defected Endohedral Metallofullerene-Superhalogen
Single-atoms (N, P, S) encapsulation of Ni-doped graphene-PEDOT hybrid materials as sensors for H2S gas applications
Single-crystal structure and theoretical calculations of the second ternary tellurium borate Te2B2O7
Size-tunable energy gaps of hydrogen-terminated biphenylene segments
Solid State Phosphorescence Enhancement of PtII-Based Emitters via Combination of π-Hole(Isocyano Group)??? dz2[PtII] and I···Cl Halogen-Bonding Interactions
Solubility determination, dissolution properties and solid transformation of resmetirom (form A) in heptane and seven alcohols
Solvation effect on photophysical properties and ESIPT behaviours for 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol fluorophore
Solvation Impact on the Geometry and Electrical Properties of Flufenoxuron-A Topological and Spectral Insight by DFT Approach
Solvent impact on electronic, photochemical, molecular structure, topology studies, and the antihistamine activity of 2-(2-Benzylphenoxy)-N,N-dimethylethanamine
Solvent role in electronic energies, Experimental Vibrational studies, Surface and biological analysis of Ethyl Gallate
Solvent-regulated fluorimetric differentiation of Al3+ and Zn2+ using a dual functional sensor based on the photo-induced electron transfer and intramolecular proton transfer mechanism
Solvent-solute interaction, Thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2h)-furanone derivatives
Solvents performance, experimental spectral energies interactions, excitations energies, topological and electrophilic molecular interaction studies
Spectroscopic (FT-IR, FT-Raman, UV-Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5-chloro-2-hydroxy-3-methoxybenzaldehyde
Spectroscopic and computational studies of the noncovalent interactions in the structures of the 2-hydroxy-3-iodo-6-methoxybenzenecarbonyl (-C(O)CH3, -CHO) derivatives
Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound
Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent
Spiro Boron-Nitrogen Molecules Based Thermally Activated Delayed Fluorescence Emitter for Highly Efficient Solution-Processed Organic Light-Emitting Diodes
Spodium Bonds Involving Methylmercury and Ethylmercury in Proteins-Insights from X-ray Analysis and Computations
Stability and electronic structure of the magnetic hyperhalogen Fe(BF4)4
Stability Trend Analysis of Light Lanthanide Complexes with a Fluorophenyl-dipicolinamide-A Quantum Chemical Study
Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene-A Computational Investigation
Stabilization of Cyclic C4 by Four Donor Ligands-A Theoretical Study of (L)4C4 (L = Carbene)
Strained thiacyclophanes-Reducing properties and gauge of transannular interactions
Stress-Stabilized Crystalline Phases of Ultrahigh Molecular Weight Polyethylene under Tensile Stress
Strong carbon – noble gas covalent bond and fluxionality in hypercoordinate compounds
Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one
Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking
Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential
Structural Design, and Biological Assessment of Co2+, Ni2+, Cu2+and Zn2+ complexes with N-(phenyl)-2-imino-2H-chromene-3-carboxamide
Structural deterioration of calcium aluminosilicate hydrate by sulfate attack
Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions
Structural evolution and electronic properties of medium-sized CrSin? 0 (n = 19–25) clusters
Structural Evolution and Electronic Properties of Two Sulfur Atom-Doped Boron Clusters
Structural evolution and stability of plutonium oxide clusters
Structural evolution of carbon foam and its effect on polypyrrole-carbon foam composite electrodes in supercapacitors
Structural evolution, charge transfer and bonding properties of medium-sized atomic rubidium-doped boron clusters
Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations
Structural Isomers-Small Change with Big Difference in Anion Storage
Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior
Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde
Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid
Structural, Energetic and Dynamic Investigation of Poly(ethylene oxide) in Imidazolium-Based Ionic Liquids with Different Cationic Structures
Structure-directing role of CH?X (X = C, N, S, Cl) interactions in three ionic cobalt complexes-X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
Study of Intramolecular Interactions in the Polyoxovanadate Cluster [(SO4) ? V16O42]6–
Study of the electronic effect and quantitative spectra predictions of o-methoxyaniline-terminated monoazonaphthols
Study on benzylidine derivatives as corrosion inhibitors for mild steel in 15% HCl medium
Study on curing kinetics of epoxy system and DFT simulation
Study on synthesis, surface activity and quantum chemical properties of anionic-nonionic Gemini surfactant
Study on the Mechanism of Ru-Catalyzed Cyclization of Aromatic Amides with Allylphosphine Oxides
Substituent effect on the intramolecular hydrogen bond and the proton transfer process in pyrimidine azo dye
Substituent-Induced Hyperconjugation-Origin of the Structural Effects on the Efficiency of Photochemical Ring Opening
Successive Protonation of Decaniobate, [Nb10O28]6? Electronic Properties and Spectra
Sulfite activation by Jahn-Teller-driven oxygen vacancies Cu-Mn composite oxide for chlortetracycline degradation
Sulfur Centered Hydrogen Bonding in Thioglycolic Acid and Its Clusters-A Computational Exploration
Supramolecular assembly involving weak hydrogen bonds, anti-parallel π···π stacking and O···C tetrel bonding interactions and LOX studies
Surface engineering of non-platinum-based electrocatalysts for sustainable hydrogen production
Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites
Sustainable and effective gold(I) separation from aurocyanides wastewater and its mechanism using guanidinium ionic liquids
Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings
Synergistic Advancement of Molecular Design and Dual Encapsulation Technology for High-Performance Room-Temperature Barocaloric Refrigeration Materials
Synergy of Copper Vacancies and Amorphous Regions in Copper Sulfides Enables Superior Capacity for Hg0 Adsorption
Synthesis and characterization of a new chalcone-based nonlinear optical crystal-BBC
Synthesis and Characterization of U≡C Triple Bonds in Fullerene Compounds
Synthesis and theoretical investigation of phenanthrodithiophene diimide
Synthesis of a new μ-chlorido-bridged tetra-nuclear copper(II) complex containing 2,3,5,6-tetra(2-pyridyl)pyrazine (tppz), chlorido and perchlorato ligands
Synthesis of bisindolyl diphenylene from its ketone derivatives by infrared irradiation supported on a natural clay
Synthesis of Polycyclic Aromatic Hydrocarbons with Highly Twisted N-Doped Heptalene
Synthesis, Antifungal Activity, Molecular Docking Studies, RDG Analysis, and DFT Computations on Structural Vibrational and Electronic Spectra of 3,5-Diamino-1,2,4-Triazolinium Picrate
Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(II), Ni(II), Cu(II), and Zn(II) complexes
Synthesis, Characterization, DFT Studies and Biological Assessment of Palladium(II) Complexes with Imidazole Derivatives
Synthesis, Characterization, DFT, Vibrational analysis (FT-IR and FT-Raman), Topology and Molecular docking studies of 3,3′-((1E,1′E)-((sulfonylbis(4,1-phenylene)) bis (azaneylylidene)) bis (methaneylylidene)) diphenol
Synthesis, chemical bonding and reactivity of new medium-sized polyarsenides
Synthesis, crystal structure and hydrogen bonding of a Cp Rh(III) complex bearing pyridyl azine ligands-a combined experimental and DFT approach
Synthesis, crystal structure characterization and computational investigation of new thieno[2,3-b]pyridine derivatives as potent against molecule p38 alpha MAP kinase
Synthesis, Crystal Structure, and Theoretical Calculations of a μ-Dichloro-Bridged Tetranuclear Cu(II) Bis(salamo)-Type Complex
Synthesis, crystal structure, fluorescence properties, and theoretical studies of a dinuclear Ni(II) complex derived from a quinoline-containing half-salamo-type ligand
Synthesis, Crystal Structure, Fluorescence Property, and Theoretical Investigation of Counteranion-Introduced Ni(II) Complex with Pyridine-Appended Half-Salamo-Like Ligand
Synthesis, Crystal structure, Hirshfeld surface analysis and DFT calculations of 1,2-bis(1-phenylethylidene)hydrazine
Synthesis, crystal structure, Static and dynamic properties, molecular structure, reactive sites, wavefunction and molecular docking of 1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one
Synthesis, DFT, ADME and Docking Studies of Homoegonol and Egonol as Potential Inhibitors of COVID-19 Main Protease (6LU7)
Synthesis, functional group analysis (experimental and theoretical), Solvent –Solute interactions, structural insights of (E)-3-(4-chloro-3-(trifluoromethyl) phenyl) imino)
Synthesis, in-Silico investigations, molecular docking, ADMET, and anti-lung cancer activity studies of 1,2,4,5-tetraazaspiro [5.5] undecane-3-thione
Synthesis, molecular structure, Experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- Carcinopreventive activity (In Silico and In Vitro Investigation)
Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate
Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)
Synthesis, solvation effects, spectroscopic, chemical reactivity, topological analysis and biological evaluation of 4-chloro-N-(2, 6-dichlorobenzylidene) benzohydrazide
Synthesis, structure, theoretical studies, and properties of dinuclear Cu(II) and novel trinuclear Co(II) complexes with a more flexible 3-MeOsalamo-like ligand
Systematic Engineering of Properties of Graphene Quantum Dots by Aryl Amines
Systematic separation of carboxylic acids from H8[PMo7V5O40]-catalyzed lignite oxidation products via deep eutectic solvent
Tailored Design of π-Extended Multi-Resonance Organoboron using Indolo[3,2-b]Indole as a Multi-Nitrogen Bridge
Tailoring intra-molecular coupling in BDT based copolymers to enhance their performance in fullerene-free Organic solar cells
Tailoring the adsorption behaviors of flucytosine on BnNn (n = 12, 16, 20, and 24) nanocage scaffolds
Ternary choline chloride-benzene sulfonic acid-ethylene glycol deep eutectic solvents for oxidative desulfurization at room temperature
Tetracoordinate Co(II) Complexes with Semi-Coordination as Stable Single-Ion Magnets for Deposition on Graphene
The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study
The capture performance of An-MOF for fission gases-Insight from DFT and AIMD calculations
The effect of height and disclination angle of boron nitride nanocones on electronic and structural properties
The effect of interactions on the sensitivity of Csingle bondNO trigger bonds in FOX-7
The Effect of Resonance-Assisted Hydrogen Bond on the Second-Order Nonlinear Optical properties of Pyridine Hydrazone Photoswitches
The Effects of Structural Variations in Neutral Phosphorus Extractants on UO22+ Extraction Behavior and Radiation Stability
The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction-DFT insights
The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine
The extraction of aromatics using n-methylpyrrolidone-Liquid-liquid equilibrium determination and mechanism exploration
The geometrical isomer effect on the structures and photophysical properties of small molecular fluorophores
The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone
The Linkage-Moderated Covalent Organic Frameworks with -C=N- and -N=N- on Charge Transfer Kinetics Towards the Robust Photocatalytic Hydrogen Activity
The methylene blue and phenol red photocatalytic degradation study by cyclodextrin-ZnO nanostructures
The role of ion-membrane interactions in fast and selective mono-multivalent ion separation with hierarchical nanochannels
The role of trifluoroacetic acid in new particle formation from methanesulfonic acid-methylamine
The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon
The roles played by anionic and cationic species in the curing process of aromatic nitrile resins
The scandium organometallic behavior. Design of a chamber of reaction to trap CO2
The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials
The Unconventional Noncovalent Interactions Control-Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′-(1-Chloro-4-methoxyphenyl)dibenzene as a Case Study
The Unique Ambiphilicity of Tellurium in the [MesitylTe(I)(I2)(I3)]- Anion
Theoretical and experimental analysis of CO2 capture into 1,5-diamino-2-methyl-pentane n-propanol non-aqueous absorbent regulated by ethylene glycol
Theoretical and experimental cocrystal screening of temozolomide with a series of phenolic acids, promising cocrystal coformers
Theoretical and experimental studies on the electrodeposited nanocrystalline Ag coatings from a novel Ag2O-based non-cyanide electrolyte
Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour
Theoretical aspects of the adsorption of normal and modified base pairs of DNA on graphene models toward DNA sequencing
Theoretical calculations and electrochemical investigation of additives in aqueous methanesulfonic acid for lead electrodeposition
Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen
Theoretical exploration of bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence
Theoretical implications on the [3?+?2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories
Theoretical insight into dimethyl carbonate carboxymethylation of alcohols assisted by Lewis acid proton carrier catalyst FeCl3
Theoretical insight into the activity and selectivity in palladium-Ming-Phos-catalyzed three-component asymmetric synthesis of gem-diarylmethine silanes
Theoretical insight on Cm(III) and Eu(III) competing with Am(III) for binding to N-donor extractants with different dentate numbers
Theoretical insights into photo-induced behavior for 3-(1H-phenanthro[9,10-d]imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol fluorophore
Theoretical insights into the structure, stability, thermochemistry, and bonding in hydrated N2O clusters
Theoretical investigation of anion perfluorocubane
Theoretical Investigation of Single-Atoms Encapsulated by Fullerenes (C59X X=As, Ga, Ge) as Biosensors For Uric Acid (UA)
Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst
Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro
Theoretical investigation on switchable [3 + 3] cycloaddition of vinyl sulfoxonnium ylide with cyclopropenone for divergent synthesis of phenol
Theoretical investigation on the structural properties, scavenging mechanism and toxicological profile of Nymphaeol C, a flavanone in Macaranga Tanarius
Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
Theoretical Investigations of Dye-Sensitized Solar Cells
Theoretical Investigations of Palladium-Catalyzed [3+2] Annulation via Benzylic and meta C?H Bond Activation
Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate
Theoretical Modeling of B12N12 Nanocage for the Effective Removal of Paracetamol from Drinking Water
Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b 3,4-b′ 6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors
Theoretical probe into the universal tetrad effect for the complexation discrepancy between lanthanide elements and organophosphoric extractant diethyl phosphoric acid
Theoretical studies on the interaction of HXeF with M3N3H6 (M = B, Al and Ga) and their substituted derivatives
Theoretical study of new 3-(methylthio)-8-phenyl-8H-thieno[2,3-b]indole derivatives for application in DSSC
Theoretical study of novel oxazine energetic compounds-enthalpy of formation, detonation performance, and sensitivity
Theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO2
Theoretical study of the saturation and nature of the hydrogen bonds to gold
Theoretical study on fluorescent T-analogues for selective recognition of 2-aminoadenine (Z) in aqueous solution via base-pair induced ESICT mechanism
Theoretical study on intra-molecule interactions in TKX-50
Theoretical Study on Porphyrin Arch-Tapes of Carbonyl-Inserted Seven-Membered Ring with High Nonlinear Optical Properties
Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)-Eu(III)
Theoretical study on the excited state mechanism of the fluorescent probe for detecting HOCl
Theoretical study on tin oxide surface chemistry mechanism and thermodynamic properties for atomic layer deposition equipment optimization
Thermal annealing promoted room temperature phosphorescence-motion models and internal mechanism
Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM)-Combined experiment, ReaxFF-MD and DFT study
Thermally Activated Delayed Fluorescence Emitters Based on a Special Tetrahedral Silane Core
Thermally activated delayed fluorescence tetradentate ligand-containing gold(III) complexes with preferential molecular orientation and their application in organic light-emitting devices
Thermo-activated periodate oxidation process for tetracycline degradation-Kinetics and byproducts transformation pathways
Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt
Thiophene-Containing Covalent Organic Frameworks for Overall Photocatalytic H2O2 Synthesis in Water and Seawater
Three heteroleptic copper(I) complexes with [Cu(P?P)N2]+ structure and their fluorescence sensing for VOCs
Three-Center M–H–B Bonds Are Strong Field Interactions. Synthesis and Characterization of M(CH2NMe2BH3)3 Complexes of Titanium, Chromium, and Cobalt
Time-resolved excited-state dynamics of star-shaped carbazole-based room temperature phosphorescent molecule by ultrafast absorption spectroscopy
Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone
Topological analysis of information-theoretic quantities in density functional theory
Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study
Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials
Touching the density limits of energetic materials by molecular design
Toward a molecular understanding on conductivity of lithium-ion conducting polyanions polymer electrolytes by molecular dynamics simulation
Towards red thermally activated delayed fluorescence emitter-Molecular design and property prediction of phenothiazine-triphenyltriazine derivative
Transformation behavior of the ultraviolet absorbent 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (UV328) in polyethylene plastic under chlorination
Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials-a Theoretical Approach
Trianglimine-Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes-A Combined Molecular Dynamics and DFT Investigation
Tunable ESIPT pathways in 3-hydroxychromone derivatives
Tuning electron delocalization of hydrogen-bonded organic framework cathode for high-performance zinc-organic batteries
Tuning of the Singlet–Triplet Energy Gap of Donor-Linker-Acceptor Based Thermally Activated Delayed Fluorescent Emitters
Tuning the reactivity of TiO2 layer with uniform distribution of Sub-5 nm Fe2O3 particles via in situ voltage-assisted oxidation for robust catalytic reduction - 快捷方式.lnk
Turn on the luminescence channel by the suppression of conical intersection process for the sulfur-containing hydrogen-bonded molecules
Two different coordination polyhedra in the crystal structure of a novel Zn(II) hybrid complex-DFT investigation, biological activities and emission properties
Two novel quinoline-decorated half-salamo-type Co(II) complexes-Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculation and fluorescence properties
Two-Photon Absorption Response of Functionalized BODIPY Dyes in Near-IR Region by Tuning Conjugation Length and Meso-Substituents
Ultrahigh-printing-speed photoresists for additive manufacturing
Unambiguous discrimination of all 20 proteinogenic amino acids and their modifications by nanopore
Uncovering dissolution behavior and thermodynamic properties of metronidazole benzoate in twelve mono-solvents by experiments and molecular simulation
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system
Undercovering the role of physicochemical properties of amides in two-phase absorbent systems for ship exhaust pollutant removals
Understanding adsorption mechanism of a novel “Y” structure carboxylate-hydroxamate surfactant towards rhodochrosite
Understanding of electronic, structural and optical properties of transition metal doped C 20 nano-cage
Understanding the Electronic Structure of the Alkaloid in Scorpion Venom (ASV) Through Drug Adsorption and Molecular Docking Studies on COVID-19 Proteins
Understanding the Influence of Functional Groups on the PEO Composite Electrolytes through a Theoretical, Spectroscopic, and Conduction Behavior Study of Model Systems
Understanding the Reaction Mechanism of Ni-Catalyzed Regio- and Enantioselective Hydroalkylation of Enamines
Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds
Unraveling the Role of Silyl and Silane in Si–Ni Catalysts for Hydrogenation
Unraveling the structural and dynamic heterogeneities of hydroxyl-functionalized di-cationic ionic liquids (HFDILs)
Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy
Unveiling enhanced electron-mediated peroxymonosulfate activation for degradation of emerging organic pollutants
Unveiling the adsorption and inhibition mechanism of thiadiazole derivatives for mild steel corrosion in hydrochloric acid based on experimental approaches and first-principles calculations
Unveiling the correlation between catalytic efficiency and acidity of metal-free catalyst in hydrogenation reaction
Unveiling the mechanism, regiochemistry and substituent effects of the [3?+?2] cycloaddition reactions
Unveiling the Potential and Mechanisms of 3,3’-Bicarbazole-Based Quaternary Ammonium Salts as Levelers
UV-Light-Induced Morphological Transformation of Spiropyran Assemblies from Irregular Sheet-like Structures to Nanospheres
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Vibration Spectrum Calculation and Analysis
Vibrational dynamics, Hirshfeld surface and molecular docking studies by quantum computational analysis of 3-Hydroxy-4-nitrobenzaldehyde
Vibrational spectroscopy and density functional theory study of sulfamethoxazole
Vibrational spectroscopy of neutral and cationic 2-Methoxyethanol
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Visible-light-driven photocatalytic degradation of a typical UV filter by a novel composite photocatalyst
Visible-Light-Driven [2 + 2] Photocycloaddition for Constructing Dimers of N,N′-Diacyl-1,4-dihydropyrazines
Visualization of production and remediation of acetaminophen-induced liver injury by a carboxylesterase-2 enzyme-activatable near-infrared fluorescent probe
Water-Assisted Programmable Assembly of Flexible and Self-Standing Janus Membranes
Weak interaction-steered evolution of polyoxovanadate-based metal-organic polyhedra from transformation via interlock to packing
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Zn Ionophores to Suppress Hydrogen Evolution and Promote Uniform Zn Deposition in Aqueous Zn Batteries
Zn2+-Induced aggregation of a water-soluble iridium complex enhances aggregation-induced emission for intracellular Zn2+ imaging
Zwitterionic polymers as high-performance coatings for hemoperfusion adsorbents and their chemisorption of protein-bound toxins through computational simulations
[(K,Rb)@([2.2.2]crypt)]2(K,Rb)4[Si9W(CO)4] · 13.4 NH3 – The First Tungsten Functionalized Silicon Zintl Cluster
[Cs?C18]+ and [Na?C14]+ perfect planar alkaline-metal-centered polyynic cyclo[n]carbon complexes with record coordination numbers
[Fe(bpy)Cl3X][bpy H] complexes-synthesis, characterization and theoretical studies towards visible-light photocatalytic hydroxyethylation of quinoline
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A Green and Efficient Solvent for Simultaneously Leaching Co and Li from Spent Li-Ion Batteries-Dicarboxylated Polyethylene Glycol
A loofah-based all-day-round solar evaporator with phenolic lignin as the light-absorbing material for a highly efficient photothermal conversion
A molecular electron density theory study of asymmetric Diels–Alder [4?+?2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one)
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A supramolecular self-assembly material based on cucurbituril and cationic TPE as ultra-sensitive probe of energetic pentazolate salts
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A Theobromine Derivative with Anticancer Properties Targeting VEGFR-2-Semisynthesis, in silico and in?vitro Studies
A Transparent, Tough and Self-Healable Biopolymeric Composites Hydrogel for Open Wound Management
Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters-a computational study
Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials
An intelligent solvent-responsive surface molecularly imprinted membrane with switchable adsorption-desorption performance for selective separation
Anaerobic hydrolysis of recalcitrant tetramethylammonium from semiconductor wastewater-Performance and mechanisms
Anti-breast cancer potential of a new xanthine derivative-in silico, antiproliferative, selectivity, VEGFR-2 inhibition, apoptosis induction and migration inhibition studies
Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation
Application of engineered heme enzymes based on myoglobin with high peroxidase activity for efficient degradation of various emerging pollutants
Bimetallic capture sites on porous La-Bi hydroxyl double salts for efficient phosphate adsorption-Multiple active centers and excellent selective properties
Binding interaction of environmental DNA with typical emerging perfluoroalkyl acids and its impact on bioavailability
Biochar encapsulated metal nanoflowers for high efficient degradation of metronidazole via peroxymonosulfate activation
Biodegradation mechanism of chlorpyrifos by Bacillus sp. H27-Degradation enzymes, products, pathways and whole genome sequencing analysis
Biomass-based indole derived fluorescence sensor composited with cellulose paper-Detection of picric acid in food and environment samples
Boosting Hydrogenation of Graphene Quantum Dot-Modified Photocatalysts-Specific Functionalized Modulation at Active Sites
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Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n?=?1?~?3) based on density functional theory
Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges
Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis
Computational, Solvatochromic Interactions and Biological Efficacy of the Synthesized 2-Aminothiazole Incorporated Mono-Azo Molecules
Constructing fluorescence probes with fluoride-substituted donors for detecting ?OH in living cells and zebrafish
Construction and Application of Biobased PDES Ionic Gels with a Soft–Hard Segment
Convergent paired electrolysis for the synthesis of pyrazolyl-substituted tetrahydroisoquinolines
Deep insights into novel hexa-coordinated phenoxy-bridged trinuclear Ni(II) asymmetric salamo-like complexes affected by different types of combined solvents
Density functional study on the catalytic properties of the MMoS4 (M=Ni, Co, Fe) cluster
Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies of new thieno[2,3-d]pyrimidines targeting VEGFR-2
Designing of dimethylfluorene-based hole transport materials for high-performance organic-perovskite solar cell
DFT exploration-Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio
Discovery and synthesis of atropisomerically chiral acyl-substituted stable vinyl sulfoxonium ylides
Discovery of new VEGFR-2 inhibitors and apoptosis inducer-based thieno[2,3-d]pyrimidine
Donor–Acceptor Molecules with Locked sp3 Carbon Link for Highly Efficient Near Ultraviolet Organic Light-Emitting Diodes
Double-locked narrowband hybrid locally-excited and charge-transfer emitter exhibiting amplified spontaneous emission
Easy separation dual-function Cu2O@LDH@Fe3O4 adsorbent for the removal of Cr(VI) under dark conditions
Effect of Binding Pockets on the Kinetics and Thermodynamics of Diels-Alder Reaction in Cucurbit-Uril Family
Effect of cyano substitution in TADF molecules on luminescence properties
Effect of π-spacers on quinoxaline centered framework toward efficient organic solar cells
Effects of sunflower pectin on thermal stability of purple sweet potato anthocyanins at different pH
Efficient and stable N-heterocyclic ketone-Cu complex catalysts for acetylene hydrochlorination
Efficient room-temperature phosphorescence with tunable lifetime through light modulation from flexible polymer films
Electrolyte Salts for Sodium-Ion Batteries-NaPF6 or NaClO4
Electrolyte Solvation Regulation Engineering Promotes Li-SPAN Battery without Esters
Elucidating the efficacy of plant-derived triterpenoids for treating urinary tract infections
Enantioconvergent construction of stereogenic silicon via Lewis base-catalyzed dynamic kinetic silyletherification of racemic chlorosilanes
Enhanced Degradation of Micropollutants by Visible Light Photocatalysts with Strong Oxygen Activation Ability
Enhancing CH4 separation from surplus N2 in Al-based metal organic frameworks through liner ligand regulation
Enhancing tetraphenylethene cyclization as photoswitch
Enhancing the storage stability of mulberry anthocyanin extract through ternary complex with whey protein isolate and ferulic acid at neutral pH
Equilibrium solubility, solvent effect, equation correlation, and thermodynamic properties of cyclododecanone in twelve organic solvents
Establishment of a reagent-free three-dimensional electro-Fenton system for high H2O2 production and efficient degradation of Roxarsone
Experimental and computational studies of two binuclear Co(II) and Ni(II) bis(salamo)-like complexes
Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy
Experimental and theoretical investigations on new organic–inorganic silane-fullerol-α-SiC films with enhanced tribo-corrosion resistance
Experimental and Theoretical Studies on Selective Separation of Nd from La-Ce-Pr Using [Omim][DOP]
Exploring the anticancer properties of a new nicotinamide analogue
Exploring the potential of magnetic persimmon tannins-based bio-adsorbent for Cd (II) ions removal from water
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Exploring the Second-Order Polarizability of Copper Doped Silicon Carbide Nanocluster-Toward a New NLO Material
Exploring the Subsistence of Solvation Consequences of l-Asparagine and l-Glutamine Prevailing in Aqueous Ionic Liquid Solutions by Physicochemical and Computational Investigations
Ferrierite nanosheets with preferential Al locations as catalysts for carbonylation of dimethyl ether
Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of Hydroxyurea (HU) drug
Guest Adaptative Supramolecular Sensing Strategy for Warning the Risky Aflatoxins in Contaminated Cereals
Harmonic Oscillator Model of Aromaticity for Organometallics Containing the Os–C Bond
Heterogeneous catalytic reactions of in-situ generated bromide ions via hydrodehalogenation of tetrabromobisphenol A in advanced oxidation processes over palladium nanoparticles
High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules
Highlight the plasma-generated reactive oxygen species（ROSs）dominant to degradation of emerging contaminants based on experiment and density functional theory
Highly conductive three-dimensional metal organic frameworks from small in situ generated ligand
Identification of CH3F, CH3Cl, and CH3Br molecules by boron phosphide nanosheets-a DFT study
Improving the Cycle Performance of Porous Schiff-Base Polymer Electrode Materials in Lithium-Ion Batteries by Prelithiation
Insight into the effect of microplastics on photocatalytic degradation tetracycline by a dissolvable semiconductor-organic framework
Investigation of manganese-iron oxide nanocomposite immobilized on powdered activated carbon as an efficient activator of peroxymonosulfate for antibiotics degradation
Investigation on the solvent and temperature effect of climbazole solubility
Leveraging the Relative Strengths of Hydrogen and Halogen Bonds to Control Nanostructures
Magnetic surface molecularly imprinted polymers for efficient selective recognition and targeted separation of daidzein
Mechanically Ultra-Robust Elastomers Integrating Self-Healing and Recycling Properties Enable Information Encryption and Hierarchical Decryption
Mechanistic study on levoglucosan condensation and decomposition in the condensed phase during cellulose pyrolysis
Metal doping fabricated heterobimetallic nickel-zinc composites and its performance-enhancing sensitivity towards nitrogen dioxide
Metals (B, Ni) encapsulation of graphene-PEDOT hybrid materials for gas sensing applications-A computational study
Mild and Efficient Method for the In Situ Preparation of High-Quality MXene Materials Enabled by Hexafluoro Complex Anion Contained Salts Etching
Mn(III)–Salen Complexes with Metallophilic Interactions
Mn-doped Carbon-Al2SiO5 Fibers Enable Catalytic Ozonation for Wastewater Treatment
MnCe@HKUST-1 for Efficient Removal of Gaseous Thallium Insights from Kinetic and Experimental Studies
Molecular design of multiple ligand metal–organic framework (ML-MOF) collectors for efficient flotation separation of minerals
Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)
Multispectral method combined with molecular modelling to investigate the binding mechanisms of DBP and DIBP on pepsin
Naphthalenediimide-Iodobismuthate Hybrid Heterostructures-Water Resistance and Long-Lived Charge-Separated States
Narrowband blue emitter based on fused nitrogen-carbonyl combination with external quantum efficiency approaching 30%
New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents
Non-noble-metal TiC nanoparticles promoted charge separation and photocatalytic degradation performance on Bi2O3 microrods
Noncovalent modification induced 2D planar stacking-a promising strategy for high-energy insensitive materials
Nonfluorinated Antisolvents for Ultrastable Potassium-Ion Batteries
Novel low energy mixed amine biphasic solvent for carbon dioxide capture in biogas upgrading
Novel Molecular Insights into the Effects of Ethoxy Group Number on Emulsification and Viscosity Reduction of Anionic–Nonionic Surfactants
Organocatalytic Asymmetric [4 + 2] Cyclization of Azadienes with Azlactones
Oxidative esterification of 5-hydroxymethylfurfural to dimethyl 2,5-furandicarboxylate over Au-supported poly(ionic liquid)s
Partial Methane Oxidation to Methanol on Ru-Porphyrins – on the Role of Non-Innocent Ligands and Spin Crossover
Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus
Photo and Temperature Responsive Novel Surface Active Ionic Liquid-Based Polymeric Hydrogel
Poly(ether imide) Nanocomposites with BaTiO3@TiO2@SiO2 or BaTiO3@SiO2@TiO2 Fillers Improve Energy Storage Capacity and Dielectric Thermal Stability
Porous cyclopentadiene unit-incorporated graphitic carbon nitride nanosheets for efficient photocatalytic oxidation of recalcitrant organic micropollutants in wastewater
Prediction of Cosolvent Effect on Solvation Free Energies and Analysis of Intermolecular Forces of Tizanidine Hydrochloride in Ethyl acetate + Methanol - Ethanol Mixtures
Preparation of Random Polymers by Copolymerization of Rigid-Twisted Spirobiindane with Poly(aryl isatin) for High-Performance Anion Exchange Membranes
Quantum Computational, Spectroscopic Characterization, Hirshfeld Analysis & Molecular docking Studies on p-Toluenesulfonic Acid (p-TSA) or Tosylic Acid
Ratiometric quantification and visual detection of sulfur dioxide residues using a coumarin-derived fluorescent probe
Reaction Mechanism of Nitrogen-Containing Heterocyclic Compounds Affecting Coal Spontaneous Combustion
Recovery of rare earth metal oxides from NdFeB magnet leachate by hydrophobic deep eutectic solvent extraction, oxalate stripping and calcination
Recyclable sericin-nanocellulose aerogel with high adsorption capacity for tetrabromobisphenol A in water-Insight from DFT calculations
Red mud-based biochar activated peroxydisulfate under visible light for tetracycline removal-Synergistic effect of FeAl2O4 photocatalysis
Removal of As(Ⅲ) and As(Ⅴ) from mine groundwater using bimetallic Fe-Cu nanoparticles
Removal of Microcystis aeruginosa and its extracellular organic matters by using covalently bonded coagulant
Robust Single-Supermolecule Switches Operating in Response to Two Different Noncovalent Interactions
Self-Assembly of Hydrogen-Bonded Organic Crystals on Arbitrary Surfaces for Efficient Amplified Spontaneous Emission
Sensing applications of graphitic carbon nitride (C6N8) for Nitrogen oxides-A DFT study
Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage
Separation of 1-methoxy-2-propanol and water by organic solvent extraction based on quantum chemistry calculation and liquid-liquid equilibrium experiment
Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study
Solvent-promoted selective hydroxymethylation of biomass-derived furan compounds
Stability, electronic and catalytic properties of ConMoP(n?=?1?~?5) clusters-A DFT study
Strategies for promoting the degradation of phenol by electro-Fenton-Simultaneously promoting the generation and utilization of H2O2
Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative
Structure–Property Relationships of ITIC-Based Acceptor–Donor–Acceptor Type Molecules as Novel Organic Nonlinear Optical Materials
Studies on glutathione conjugation reactions of some cyclic chalcone analogs to seek reactivity-biological activity relationships
Study on Dynamic Column Behavior and Complexation Mechanism of DBS-Modified Crown Ether-Based Silica to 90Sr
Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil-Water Interface through Molecular Dynamics Simulations
Study on the effectiveness of ionic liquid-based biphasic amine solvent in removing H2S, NH3 and CO2 from biogas and its influential characteristics
Study on the performance of MnOx modified graphite felts as electrodes for iron-chromium redox flow battery obtained by permanganic acid etching
Study on the zinc porphyrins as potential carbonic anhydrase mimics for promoting CO2 absorption in K2CO3 solution
Successively separating C3H6 and C2H4 from C2H4-C2H6-C3H6-C3H8 mixture in tandem fixed beds involving two zeolites
Synergistic Additives Enabling Stable Cycling of Ether Electrolyte in 4.4 V Ni-Rich-Li Metal Batteries
Syntheses and Characterizations of Hetero-Bimetallic Chromium-Dinitrogen Transition-Metal Complexes
Synthesis and Photophysical, Electrochemical, and DFT Studies of Piperidyl and Pyrrolidinyl Chalcones
Synthesis of dual p-n heterojunction of NiWO4-CdS-ZIF-67 photocatalyst as a highly efficient photo-assisted fenton-like catalyst for removal of doxycycline hydrochloride
Synthesis of environmentally friendly neonicotinoid insecticide with proper functional properties by theoretical methodologies
Synthesis, characterization and properties of new heat resistant energetic materials based on two C–C bridged pyrazole and benzene skeletons
Synthesis, crystal structure, spectral analysis, DFT calculations, docking studies, in vitro biological activity evaluation and in silico drug-likeness prediction of a novel L-xylose derivative
Synthesis, GCMS, Spectroscopic, electronic properties, chemical reactivity, RDG, topology and biological assessment of 1-(3,6,6-Trimethyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl)ethanone
Synthesis, structural characterization and DFT calculations of a diphenyl-2-pyridylphosphine complex of copper(II)
Synthesis, Structural, Third-order Nonlinear Optical Properties and Hirshfeld Surface Analysis of 1-((E)-(4-chlorophenylimino)methyl)naphthalen-2-ol
Synthesis, X-ray Crystallography, spectroscopic Analysis, DFT Calculations, Hirshfeld surface Analysis, and evaluation of Electric, Dielectric, and cytotoxic properties of a new hybrid compound
Tailoring Zn-based diacidic functionalization of Deep eutectic solvent Catalyst-Green and efficient synthesis of ε-Caprolactam under mild conditions
Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol Experimental, Theoretical, and In Silico Biological Studies
The mechanism of self-assembly of lignin in deep eutectic solvent based on sulfamic acid and urea through molecular dynamics simulation
The regulation of protein crystallization using choline chloride precipitant and its mechanism
Theoretical design and evaluation of efficient small donor molecules for organic solar cells
Theoretical Insights into the Effect of Conjugated Cores on Optical and Photovoltaic Properties of Small Molecule Acceptors for Organic Solar Cells
Theoretical investigation on the influence of electron-accepting substitutions in modulating the optoelectronic properties of dye-sensitized solar cells
Theoretically designing and evaluation of highly efficient small donor molecules for organic solar cells
Thiophene-Rich Benzoxazines with an Amide Moiety-Integration of Structural and Hydrogen Bonding Influence on the Polymerization Mechanism by Experimental and Computational Studies
Transformation of organic afterglow mechanism from room-temperature phosphorescence to thermally-activated delayed fluorescence in intramolecular charge transfer systems
Tuning the reactivity of TiO2 layer with uniform distribution of Sub-5 nm Fe2O3 particles via in situ voltage-assisted oxidation for robust catalytic reduction
Ultrafast underwater self-healing piezo-ionic elastomer via dynamic hydrophobic-hydrolytic domains
Unraveling the Impact of Polar Solvation on the Molecular geometry Spectroscopy (FT-IR, UV, NMR), Reactivity (ELF, NBO, HOMO-LUMO) and Antiviral Inhibitory Potential of Cissampeline by Molecular Docking approach.
Unraveling the single-atom Fe–N4 catalytic site selectivity generate singlet oxygen via activation of persulfate
Utilization of Methyclothiazide Adsorbed with Malonamide for Quantum Chemical applications-A DFT and DFT-D2-D3 Studies
Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas
Zn-decorated S,P,B co-doped C2N nanosheet for ibuprofen adsorption-Experimental and density functional theory calculation
“Novel 2-D Phosphorene-Based Drug Delivery System for Anti-HIV Zidovudine Drug to Enhance the Therapeutic Effects-A First-Principles Based Study”

yangjun102

谢谢分享。
你好，高手。
关于Multiwfn使用，有个问题，一直解决不了，请帮忙看看，谢谢！
http://bbs.keinsci.com/thread-41733-1-1.html

sobereva

yangjun102 发表于 2023-12-3 12:12
谢谢分享。
你好，高手。
关于Multiwfn使用，有个问题，一直解决不了，请帮忙看看，谢谢！

不要以这种方式提醒我，这是扰乱论坛讨论秩序
那个帖子我又不是没给你回复