1,2,4‐Oxadiazole Bridged Polynitropyrazole Energetic Materials with Enhanced Thermal Stability and Low Sensitivity.pdf 2Ch-2N square and hexagon interactions-a combined crystallographic data analysis and computational study.pdf 3-amino-1-propanol and N-methylaminoethanol-coordination to zinc(II) vs. decomposition to ammonia？.pdf A 3D Analogue of Phenyllithium-Solution‐Phase, Solid‐State and Computational Study of the Lithiacarborane [Li–CB11H11]–.pdf A 3D Polyoxoniobate-based Framework Showing Performance in Dye Removal from Aqueous Solution.pdf A combination of FTIR and DFT to study the microscopic structure and hydrogen-bonding interaction properties of the [BMIM][BF4] and water.pdf A combined DFT and FT-IR study on the surface interactions in alumina supported ionic liquid [H–Pyr]+[HSO4]–.pdf A combined study on the skeletal vibration of aminopyrine by terahertz time-domain spectroscopy and DFT simulation.pdf A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge.pdf A Comprehensive Topological Analysis of a Novel Flavonoid Extracted from Brazilian Cerrado Plants.pdf A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties.pdf A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene With Large Contrast in Non-Linear Optical Properties.pdf A Cornucopia of Iridium Nitrogen Compounds Produced from Laser‐Ablated Iridium Atoms and Dinitrogen.pdf A density functional theory study on complexation processes and intermolecular interactions of triptycene-derived oxacalixarenes.pdf A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS? porphyrin complex.pdf A DFT study of polyaniline-ZnO nanocomposite as a photocatalyst for the reduction of methylene blue dye.pdf A DFT study on mechanisms of CO2 coupling with propargylic alcohols using alkali carbonates.pdf A DFT study on Pt doped (4,0) SWCNT-CO adsorption and sensing.pdf A DFT Study on the Redox Active Behavior of Carbene and Pyridine Ligands in the Oxidative and Reductive Quenching Cycles of Ruthenium Photoredox Catalysts.pdf A DFT-EDA study of ethanol decomposition over Pt, Cu and Rh metal clusters.pdf A diazabenzoperylene derivative as ratiometric fluorescent probe for cysteine with super large Stokes shift.pdf A diketopyrrolopyrrole-based hybrid organic nanoprobe for ratiometric imaging of endogenous hypochlorite in live cells.pdf A Double Helicene Based Hole-Transporter for Perovskite Solar Cells with 22% Efficiency and Operation Durability.pdf A facile method to synthesize water-soluble Pd8 nanoclusters unraveling the catalytic mechanism of p-nitrophenol to p-aminophenol.pdf A Ferrocenophane-Based Diaminophosphenium Ion.pdf A Green and Sustainable Self-assembly Nanocomposite from Gentamicin Sulfate-Lignosulfonate with Efficient Antibacterial and Wound Healing Activity.pdf A High‐Power Aqueous Zinc‐Organic Radical Battery with Tunable Operating Voltage Triggered by Selected Anions.pdf A mechanistic insight into rhodium-doped gold clusters as a better hydrogenation catalyst?.pdf A mild and sequentially Pd_Cu-catalyzed domino synthesis of acidochromic Indolo[3,2-a]carbazoles – Free bases of apocyanine dyes.pdf A molecular electron density theory study of the Grignard reagent‐mediated regioselective direct synthesis of 1,5‐disubstituted‐1,2,3‐triazoles.pdf A molecular-scale study on the role of methanesulfinic acid in marine new particle formation.pdf A new heteroleptic phospho rescent cuprous com plex supported by a BINAP ligand synthesis, structure, luminescence properties and theoretical analyses.pdf A new look at the essence of the formation of trigonal planar coordination of the central N and O atoms.pdf A newly synthesized nitrogen‐rich derivative of bicyclic quinoxaline—Structural and conceptual DFT reactivity study.pdf A non‐fullerene acceptor with chlorinated thienyl conjugated side chains for high‐performance polymer solar cells via toluene processing.pdf A novel approach for the selective extraction of Li+ from the leaching solution of spent lithium-ion batteries using benzo-15-crown-5 ether as extractant.pdf A Novel Collector 5–(Butylthio)–1,3,4–Thiadiazole–2–Thiol-Synthesis and Improved Flotation of Galena and Sphalerite from Pyrite.pdf A novel colorimetric and fluorometric probe for the detection of CN? with high selectivity in aqueous media.pdf A novel concept for the biodegradation mechanism of dianionic catechol with homoprotocatechuate 2,3-dioxygenase.pdf A novel hot exciton blue fluorophores and white organic light-emitting diodes with simplified configuration.pdf A novel immobilized Z-scheme P3HT_α-Fe2O3 photocatalyst array-Study on the excellent photocatalytic performance and photocatalytic mechanism.pdf A pH-responsive citric-acid_α-cyclodextrin-functionalized Fe3O4 nanoparticles as a nanocarrier for quercetin.pdf A phenyl-rich β-cyclodextrin porous crosslinked polymer for efficient removal of aromatic pollutants-insight into adsorption performance and mechanism.pdf A photo-switch for peroxydisulfate non-radical_radical activation over layered CuFe oxide.pdf A porous g-C3N4 nanosheets containing nitrogen defects for enhanced photocatalytic removal meropenem-Mechanism, degradation pathway and DFT calculation.pdf A promising insensitive energetic material based on a fluorodinitromethyl explosophore group and 1,2,3,4-tetrahydro-1,3,5-triazine-synthesis, crystal structure and performance.pdf A pyrimidine derivative as a high efficiency inhibitor for the corrosion of carbon steel in oilfield produced water under supercritical CO2 conditions.pdf A Quantum Study on the Fe-Containing Ionic Liquids.pdf A quasi-plane IrB18? cluster with high stability.pdf A Raman study on the intracluster interactions of aminothiophenol‐protected Ag7 clusters—Photo‐assisted N─N coupling reaction of the ligand.pdf A Rare Type of Rhenium(I) Diimine Complexes with Unsupported Coordinated Phosphine Oxide Ligands.pdf A rational design of excellent light-absorbing dyes with different N-substituents at the phenothiazine for high efficiency solar cells.pdf A Red Thermally Activated Delayed Fluorescence Emitter Simultaneously Having High Photoluminescence Quantum Efficiency and Preferentially Horizontal Emitting Dipole Orientation.pdf A self-calibrating dual responsive platform for the sensitive detection of sulfite and sulfonic derivatives based on a robust Hf(iv) metal–organic framework.pdf A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure.pdf A sixteen-valence-electron carbon-group_13 family with global penta-atomic planar tetracoordinate carbon-ionic strategy.pdf A smart reaction-based fluorescence probe for ratio detection of hydrazine and its application in living cells.pdf A study on the mechanism of oxidized quinoline removal from acid solutions based on persulfate–iron systems.pdf A study on the modification of azole rings to regulate the transition dipole moment, MLCT and T1 structural distortion of 2-pyridyl-azole copper (I) complexes for high phosphorescence performance.pdf A Sublimable Dinuclear Cuprous Complex Showing Selective Luminescence Vapochromism in the Crystalline State.pdf A theoretical investigation of the effects of metal substituted boron subphthalocyanine chloride on the performance of subPC-C60 organic solar cells.pdf A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives.pdf A theoretical research of dihydrogen storage in ScxNy (x+y=4) compounds.pdf A theoretical study of the absorption spectra of electron-deficient pentacene derivatives using DFT and TDDFT.pdf A theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2.pdf A theoretical study on electronic spectra of a novel series of metal substituted boron subphthalocyanine chloride.pdf A theoretical study on spectroscopic properties and quantum yields of chiral-at-metal cyclometalated Pt(II) complexes.pdf A thorough theoretical exploration of intriguing characteristics of cyclo[18]carbon.pdf Ab initio calculation of electrostatic potentials for C$_{60}$ and C$_{80}$.pdf Ab initio study of aerogen-bonds between some heterocyclic compounds of benzene with the noble gas elements (Ne, Ar, and Kr).pdf Absorption properties of a BODIPY-curved graphene nanoflake system-A theoretical investigation.pdf Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents.pdf Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations. The Isoelectric Points of Amino Acids as a Case Study.pdf Acetone Dimer Hydrogenation under Vacuum Ultraviolet——Intracluster Trimolecular Dissociation Mechanism.pdf Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.pdf Achieving High‐Performance Pure‐Red Electrophosphorescent Iridium(III) Complexes based on Optimizing Ancillary Ligand.pdf Achieving Remarkable and Reversible Mechanochromism from Bright Ionic AIEgen with High Specificity for Mitochondria Imaging and Secondary Aggregation Emission Enhancement for Long-Term Tracking of Tumor.pdf Actinide Endohedral and Exohedral Cubic Siloxanes-An(IV)@(HSiO1.5)8 and An(IV)&(RSiO1.5)8 (An = U, Np, Pu; R = H, Cl, OH).pdf Activatable Formation of Emissive Excimers for Highly Selective Detection of Beta-Galactosidase.pdf Activatable selenium-containing fluorescent apoptotic agent for biosensing and tracing cancer cell apoptosis.pdf Active centre and reactivity descriptor of a green single component imidazole catalyst for acetylene hydrochlorination.pdf Adenine dimer on the pure and bimetallic nanosurfaces of Au and Ag metals-Hydrogen bonding on metal nanosurfaces.pdf Adsorption and dissociation of H2 on Al4Sim (m =?2, 3, and 4) clusters.pdf Adsorption of diatomic molecules on graphene, h-BN and their BNC heterostructures-DFT study.pdf Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures-theoretical insights.pdf Adsorption properties of hydrated Cr3+ ions on Schiff‐ base covalent organic frameworks-A DFT study.pdf Advances in molecular engineering of organic-inorganic-inorganic halide perovskites-Photochemical properties behind the energy conversion ability.pdf Affinity Laminated Chromatography Membrane Built‐in Electrodes for Suppressing Polysulfide Shuttling in Lithium–Sulfur Batteries.pdf Aggregation promotes excited state intramolecular proton transfer for benzothiazoles-substituted tetraphenylethylene compound.pdf Aggregation-induced emission enhancement (AIEE)-active boron-difluoride dyes with reversible mechanochromic fluorescence.pdf AIEgens with bright mechanoluminescence and thermally activated delayed fluorescence derived from (9H-carbazol-9-yl)(phenyl)methanone.pdf Al cluster oxide modified a hematite-P3HT ternary Z-scheme photocatalyst with excellent photocatalytic performance-A discussion of the mechanism.pdf Aliphatic Amines-A Critical Analysis of the Experimental Enthalpies of Formation by Comparison with Theoretical Calculations.pdf Alkaline Earth Metal Decorated Phosphide Nanoclusters for Potential applications as high performance NLO materials; A First Principle Study.pdf All-metallic Zn=Zn double-π bonded octahedral Zn2M4 (M=Li, Na) clusters with negative oxidation state of Zinc.pdf Aluminum-silicon hydride clusters for prospective hydrogen storage.pdf Aminonitrones as Highly Reactive Bifunctional Synthons. Expedient One-pot Route to 5-Amino-1,2,4-triazoles and 5-Amino-1,2,4-oxadiazoles – Potential Antimicrobials Targeting Multi-drug Resistant Bacteria.pdf An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives-A third order nonlinear optical material.pdf An antiadiabatic view of fast environmental effects on optical spectra.pdf An Application Exploiting Aurophilic Bonding and iClick to Produce White Light Emitting Materials.pdf An effective strategy for simply varying relative position of two carbazole groups in the thermally activated delayed fluorescence emitters to achieve deep-blue emission.pdf An electron localization function analysis of the molecular mechanism and the C–O bond formation in the [3+2] cycloaddition reaction involving zwitterionic type between.pdf An investigation of pregabalin lactamization process and effect of various pH on reaction-A computational insight.pdf An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description.pdf An η3‐Bound Allyl Ligand on Magnesium in a Mechanochemically Generated Mg-K Allyl Complex.pdf Analyses on Molecular Properties of the Diamidinate CrI?CrI Complex by Multireference and DFT Approaches.pdf Analysis of the structures and interactions between CL-20 and its formers.pdf Analysis of the structures, stabilities and electronic properties of MB16- (M=V, Cr, Mn, Fe, Co, Ni) clusters and assembly.pdf Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds.pdf Anion‐anion complexes established between aspartate′s dimers.pdf Anti-inflammatory diterpenoids from the Brazilian alga Dictyota menstrualis.pdf Anticooperativity of FH···Cl? hydrogen bonds in [FH)nCl]? clusters (n =?1…6).pdf Antimicrobial finish of cotton fabrics treated by sophorolipids combined with 1,2,3,4-butanetetracarboxyic acid.pdf Aporphinoid Alkaloids Derivatives as Selective Cholinesterases Inhibitors-Biological Evaluation and Docking Study.pdf Applying the Jellium model to octacarbonyl metal complexes.pdf Are Hetero‐metallapentalenes Aromatic or Not？ A DFT Investigation.pdf Are Inorganic Single-Molecule Magnets a Possibility？ A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems.pdf Aromaticity and Induced Current Study of C8H 8 ( n+2) (n = ?6, ?4, ?2, 0)-In the Viewpoint of Huckel’s Rule.pdf Aromaticity as a Guide to Planarity in Conjugated Molecules and Polymers.pdf As(III) adsorption onto different-sized polystyrene microplastic particles and its mechanism.pdf Assessing the Recyclability of Supramolecularly Assembled Organocatalytic Species-A Theoretical Insight.pdf Assessment of adsorption behavior of 5-fluorouracil and pyrazinamide on carbon nitride and folic acid-conjugated carbon nitride nanosheets for targeting drug delivery.pdf Atmospheric chemistry of thiourea-the nucleation with urea and the roles in NO2 hydrolysis.pdf Atmospheric implication of synergy in methanesulfonic acid–base trimers-a theoretical investigation.pdf Atmospheric implications of hydration on the formation of methanesulfonic acid and methylamine clusters-A theoretical study.pdf Au42N20-A Stable Aromatic Deltoidal Hexecontahedron Molecule.pdf Axial chiral binaphthalene-diketopyrrolopyrrole dyads as efficient far-red to near-infrared circularly polarized luminescent emitters.pdf B(C6F5)3-Chiral Phosphoric Acid Catalyzed Ketimine‐ene Reaction of 2‐Aryl‐3H‐indol‐3‐ones and α‐Methylstyrenes.pdf B12N12 cluster as a collector of noble gases-A quantum chemical study.pdf Behaviors of hydrogen bonds formed by lignite and aromatic solvents in direct coal liquefaction-Combination analysis of density functional theory and experimental methods.pdf Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.pdf Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds.pdf Biomimetic Micro Cell Cathode for High Performance Lithium-Sulfur Batteries.pdf Blue iridium(III) complexes with high internal quantum efficiency based on 4-(pyridin-3-yl)pyrimidine derivative and their electroluminescent properties.pdf Boosting Efficiency of Near‐Infrared Organic Light‐Emitting Diodes with Os(II)‐Based Pyrazinyl Azolate Emitters.pdf Boron nitride B11N12M+ (M = B, Al, Ga, and In) nanocages as a catalyst for CO oxidation by N2O-A density functional study.pdf Boron-Doped Polycyclic Aromatic Hydrocarbons-A Molecular Set Revealing the Interplay between Topology and Singlet Fission Propensity.pdf Boron‐Based Chiral Helix Be6B102? and Be6B11? Clusters-Structures, Chemical Bonding, and Formation Mechanism.pdf Both Configuration and QM Region Size Matter-Zinc Stability in QMMM Models of DNA Methyltransferase.pdf BPt4S4 cluster-a planar tetracoordinate boron system with three charges all at their global energy minima.pdf B–H Functionalization of Hydrogen-Rich [(Cp V)2(B2H6)2]-Synthesis and Structures of [(Cp V)2(B2X2)2H8] (X = Cl, SePh; Cp = η5-C5Me5).pdf Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification.pdf Cationic Iridium Complexes with 5-Phenyl-1H-1,2,4-triazole Type Cyclometalating Ligands-Toward Blue-Shifted Emission.pdf Chalcogen Bonding of Two Ligands to Hypervalent YF4 (Y=S, Se, Te, Po).pdf Characterization of the Ground States of BeC2 and BeC2- via Photoelectron Velocity Map Imaging Spectroscopy.pdf Charge Transfer Theoretical Study on Photochromic Materials Thiophene[3,2-b]phosphours Oxide.caj Chemical and Physical Viewpoints About the Bonding in Fullerene-Graphene Hybrid Materials-Interaction on Pristine and Fe-Doped Graphene.pdf Chemical bonding in Period 2 homonuclear diatomic molecules-a comprehensive relook.pdf Chemical reactivity profile and bonding nature of cadmium chalcogenides fullerene.pdf Chemically tunable DILs-physical properties and highly efficient capture of low-concentration SO2.pdf CHEMIRESISTIVE SENSORS BASED ON CARBON NANOTUBES AND TRANSITION METAL COMPLEXES.pdf Chemistry of Buckybowl from Closed-Shell to Open-Shell.txt Chiral Phosphoric Acid Catalyzed Enantioselective Direct Arylation of Iminoquinones-Case Study of the Model Selectivity.pdf Chiral thermally activated delayed fluorescence emitters with dual conformations based on a pair of enantiomeric donors containing asymmetric carbons.pdf Chitosan-P3HT biohybrid films as polymer matrices for the in‐situ synthesis of CdSe quantum dots. Experimental and theoretical studies.pdf cis alkenes stabilized by intramolecular sulphur?π interactions.pdf CLiAl2E and CLi2AlE (E = P, As, Sb, Bi)-Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons.pdf Co-effects of the electron transfer and intersystem crossing on the photophysics of a phenothiazine based Hg2+ sensor.pdf Cobalt Phthalocyanine is a suitable scaffold for Lithium Polysulfide (Li2Sn n=2 to 8).pdf Coinage Metal Dimers as the Noncovalent Interaction Acceptors-Study of the σ-lump Interactions.pdf Coinage metalides-a new type of excess electron compounds with high stability and large nonlinear optical responses.pdf Color tuning of an active pharmaceutical ingredient through cocrystallization-a case study of a metronidazole–pyrogallol cocrystal.pdf Combined Experimental and Theoretical Study on Hampered Phosphine Dissociation in Heteroleptic Ni-Zn Complexes.pdf Combined NMR, DFT and X-ray studies highlight structural and hydration changes of [Ln(AAZTA)]- complexes across the series.pdf Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism.pdf Comparative Analysis of Hydrogen, van der Waals, and Halogen Bonds in Ammonia Complexes with HCl and ClF Molecules.pdf Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad-a DFT study.pdf Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems.pdf Comparative study of 1-1 Lewis acid–base adducts between Cp2M(L)H (M?=?V, Nb, Ta; L?=?CO, C2H4, P(CH3)3) and BF3-AlF3.pdf Comparative study of multi-functional luminogens with 1,3,5-triazine as the core and phenothiazine or phenoxy donors as the peripheral moieties for non-doped-doped fluorescent and red phosphorescent OLEDs.pdf COMPARATIVE STUDY OF THE EFFECTS OF ortho-, meta- and para-CARBORANES (C2B10H12) ON THE PHYSICOCHEMICAL PROPERTIES, CYTOTOXICITY AND ANTIVIRAL ACTIVITY OF URIDINE AND 2’-DEOXYURIDINE BORON CLUSTER CONJUGATES.pdf Comparison of pnicogen and tetrel bonds in the complexes containing carbenes CX2 (X = F, Cl, Br, OH, OMe, NH2, and NMe2).pdf Comparison of the oxidation of halogenated phenols in UV-PDS and UV-H2O2 advanced oxidation processes.pdf Competition and cooperativity of hydrogen-bonding and tetrel-bonding interactions involving triethylene diamines (DABCO), H2O and CO2 in air.pdf Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases.pdf Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid-Theoretical unraveling of bond covalency.pdf Complexes of helium with neutral molecules-Progress toward a quantitative scale of bonding character.pdf Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide for the Dimethyl Amine Borane (DMAB) dehydrogenation at ambient conditions.pdf Comprehensive study on the topological properties of 5-Amino-2-Methyl Benzene Sulfonamide involving inter and intra molecular hydrogen bonds.pdf COMPUESTOS HIPERCOORDINADOS DE METALES ALCALINOS Y ALCALINOTéRREOS.pdf Computational analysis of the selective formation of the C4α-C8' bond in the intermolecular coupling of catechin derivatives.pdf Computational and Spectroscopic Investigations of Intermolecular Interactions in Clusters.pdf Computational characterization of the glutamate receptor antagonist perampanel and its close analogs.pdf Computational design of p-(dimethylamino)benzylidene-derived push-pull polyenes with high first-hyperpolarizabilities.pdf Computational evaluation on the molecular conformation, vibrational spectroscopy, NBO analysis and molecular docking of betaxolol and betaxolol-chlorthalidone cocrystals.pdf Computational Exploration of Chiral Iron Porphyrin-Catalyzed Asymmetric Hydroxylation of Ethylbenzene Where Stereoselectivity Arises from π-π Stacking Interaction.pdf Computational insight into energetic cage derivatives based on hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine.pdf Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine.pdf Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.pdf Computational mechanistic study on Pd-catalyzed stereoselective synthesis of Z-1,3- and E-1,4-enynes from ligand-controlled regiodivergent hydroalkynylations of allenamides.pdf Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic.pdf Computational modeling of the kinetics and mechanism of the new generation of glutathione peroxidase nanomimic-selenosubtilisin and tellurosubtilisin.pdf Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Non-Polar Medium.pdf Computational study of HCl adsorption on stoichiometric and oxygen vacancy PuO2 {111}, {110} and {100} surfaces.pdf Computational study of inclusion complex of l-Glutamine-beta-Cycldextrin-Electronic and intermolecular interactions investigations.pdf Computational Study of Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing an S2N2-Type Ligand.pdf Computational study of regiodivergent pathways in the copper-catalyzed borocyanation of 1,3-dienes-Mechanism and origin of regioselectivity.pdf Computational study on C1- versus C3-regioselectivity in Pd(II)-catalyzed olefination-dearomatization of 2-naphthyl ureas.pdf Conductivity tuning of charged triazine and heptazine graphitic carbon nitride (g-C3N4) quantum dots via nonmetal (B, O, S, P) doping-DFT calculations.pdf Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations.pdf Consistency and variability of cocrystals containing positional isomers.pdf Construction and mechanism of a novel Z-scheme photocatalyst α-Fe2O3-P3HT with O-Ti-O for organic pollutant degradation under visible light.pdf Construction of a metallic silver nanoparticle-decorated bismuth oxybromide-based composite material as a readily recyclable photocatalyst.pdf Construction of multi-channel fluorescence sensor array and its application for accurate identification and sensitive quantification of multiple metal ions.pdf Contributions of metalloporphyrin linkers and Zr6 nodes in gas adsorption on a series of bioinspired zirconium-based metal-organic frameworks.pdf Controllable Photophysical and Nonlinear Properties in Conformation Isomerization of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0) Involving Hückel and M?bius Topologies.pdf Convolutional neural networks for the design and analysis of non-fullerene acceptors.pdf Cooperation and competition of hydrogen and halogen bonds in 2D self-assembled nanostructures based on bromine substituted coumarins.pdf Cooperative effect of hetero?nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane-a theoretical study.pdf Cooperative nature of sulfur centered hydrogen bond-Investigation of (H2S)n (n = 2 - 4) clusters using an affordable yet accurate level of theory.pdf Coordination behavior of uranyl with PDAM derivatives in solution-Combined study with ESI-MS and DFT.pdf Copigmentation evidence of oenin with phenolic compounds-A comparative study of spectrographic, thermodynamic and theoretical data.pdf Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction.pdf COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture.pdf Critical Comparison of R-X…Y and R-H…Y Directionality in Halogen and Hydrogen Bonds using Modern Computational Chemistry Methods.pdf Crystal Engineering and Photophysical Properties of Phenyl-Pyrenoimidazole Systems.pdf Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate.pdf Crystal structure and evaluating C–H?π (aryl-chelate) interactions in bis(2-{[(2-hydroxyethyl)imino]-methyl}-4,6-diiodophenolato)-palladium(II) Schiff base complex.pdf Crystal Structure of the Heteroligand Complex [(2-Br-5-MePy)2CoCl2] · (2-Br-5-MePy)-Formation of Supramolecular Associates due to the Halogen Bond.pdf Cyanide-free silver immersion deposition involving 3-mercapto-1-propanesulfonic acid for copper finishing.pdf Cyclic aliphatic amines-A critical analysis of the experimental enthalpies of formation by comparison with theoretical calculations.pdf Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate Ligands-Syntheses, Structures, and Tunable Optical Properties.pdf César Barrales-Martínez, Soledad Gutiérrez-Oliva, The effect of heteroatoms in .txt C–Hortho???Pd interactions in palladium complexes derived from tetrasulfur-difluorinated ligands. Experimental, computational and catalytic studies.pdf Deciphering the role of acid additives in chiral diamine-catalyzed asymmetric aldol reactions of cyclohexanones with aldehydes.pdf Deep eutectic solvents based highly efficient extractive desulfurization of fuels – Eco-friendly approach.pdf Deep Eutectic Solvents Formed by N-Methylacetamide and Heterocyclic Weak Acids for Highly Efficient and Reversible Chemical Absorption of Ammonia.pdf Deeply coloured and fluorescent highly dipolar merocyanines based on tricyanofuran.pdf Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD-A QMMM study.pdf Degradation mechanism of biphenyl and 4-4′-dichlorobiphenyl cis-dihydroxylation by non-heme 2,3 dioxygenases BphA-A QM-MM approach.pdf Degradation Mechanisms of Ofloxacin and Cefazolin Using Peroxymonosulfate Activated by Reduced Graphene Oxide-CoFe2O4 Composites.pdf Dehydration of 1-Butanol with a Deep Eutectic Solvent by Liquid–Liquid Extraction.pdf Delocalization of the Unpaired Electron in the Quercetin Radical-Comparison of Experimental ESR Data with DFT Calculations.pdf Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface.pdf Density functional theory study on coordination ability of glycineand the first series transition metals.pdf Design of new quinolin-2-one-pyrimidine hybrids as sphingosine kinases inhibitors.pdf Design of Novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response.pdf Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response.pdf Design of Single-Porphyrin Donors toward High Open-Circuit Voltage for Organic Solar Cells via Energy Level Gradient-Distribution Screening Strategy of Fragments-A Theoretical Study.pdf Design Rules for Improving the Cycling Stability of High-Performance Donor-Acceptor-Type Electrochromic Polymers.pdf Design-based synthesis, molecular docking analysis of an anti-inflammatory drug, and geometrical optimization and interaction energy studies of an indole acetamide derivative.pdf Designing a new class of excess electron compounds with unique electronic structures and extremely large nonlinear optical responses.pdf Designing new donor materials based on functionalized DCCnT with different electron‐donating groups.pdf Designing organic superacids from a highly strained sytem like cyclopropene A computational study.txt Developing Dual‐graphite Batteries with Pure 1‐Ethyl‐3‐methylimidazolium Trifluoromethanesulfonate Ionic Liquid as the Electrolyte.pdf DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer.pdf DFT Studies on the Al-Speciation and Its Structure in Aqueous Aluminum Sol Formed by Aluminum Formoacetate.pdf DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br).pdf DFT study of 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline (BTPhen) and its derivatives complexation with lanthanide series.pdf DFT study of Adsorption of Ions on Doped and Defective Graphene.pdf DFT study of the effect of Ca on NO heterogeneous reduction by char.pdf DFT Study on Interaction of Estrone and Imidazolium-Based Hydrophobic Ionic Liquids.pdf DFT Study on Photosensitizer-Free Visible-Light-Mediated Au-Catalyzed cis-Difunctionalization of Alkynes-Mechanism and Selectivities, as Compared to Rh Catalysis.pdf DFT study on the “Silver effect” in gold-catalyzed hydroamination of terminal alkynyl sulfamides.pdf DFT, spectroscopic, DSC-TGA, electronic, biological and molecular docking investigation of 2,5-thiophenedicarboxylic acid.pdf DFT-assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium-From Isolated Ions to Nanoparticles.pdf DFT-QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes.pdf DFT-TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines.pdf Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning.pdf Diborane(6) and Its Analogues Stabilized by Mono-, Bi-, and Trinuclear Group 7 Templates-Combined Experimental and Theoretical Studies.pdf Dihydrogen Bonds in Aqueous NaBD4 Solution by Neutron and X-ray Diffraction.pdf Direct population of triplet excited states through singlet–triplet transition for visible-light excitable organic afterglow.pdf Directing the simultaneous conversion of hemicellulose and cellulose in raw biomass to lactic acid.pdf Discovery of a Superatom inside the Fullerene Cage.pdf Dise?o racional in silico de nuevas nanoestructuras de tipo dador‐aceptor en forma de anillo para una captura eficiente de herbicidas de amonio cuaternario.pdf Dissolution behavior of microcrystalline cellulose in DBU-based deep eutectic solvents.pdf Distinct Excited-State Dynamics of Near-Orthogonal Perylenimide Dimer-Conformational Planarization versus Symmetry Breaking Charge Transfer.pdf DMSO hydration redefined-unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic.pdf Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor？.pdf Donor-Acceptor vs Electron-Shared Bonding-Triatomic SinC3-n (n≤3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene.pdf Donor–Acceptor-Appended Triarylboron Lewis Acids-Ratiometric or Time-Resolved Turn-On Fluorescence Response toward Fluoride Binding.pdf Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials.pdf Dynamic fluxionality of ternary Mg2BeB8 cluster-a nanocompass.pdf EFEITO TRIPANOCIDA DE SUBST?NCIAS PRESENTES NO CAJUEIRO (Anacardium occidentale) UMA ABORDAGEM EXPERIMENTAL E TEóRICA.pdf Effect of charge transport channel and interaction of IDT type dyes on photoelectric characteristics.pdf Effect of Diphenylamine Substitution on Color Tuning and Charge Transfer of a Series of Pt(Ⅱ) Complexes for Red Emitters-A Theoretical Study.pdf Effect of fluorination of the donor unit on the properties of benzodithiophene-triazole based donor-acceptor systems for polymer solar cells-A computational investigation.pdf Effect of Hydrogen Bond on Molecular Probing Properties in Solvent.pdf Effect of Lysyllysine on non-covalent hybridization of single walled carbon nanotube by single-stranded DNA homodimer.pdf Effect of N-doping on NO2 adsorption and reduction over activated carbon-An experimental and computational study.pdf Effect of N-doping on the catalytic decomposition of hydrogen iodide over activated carbon-Experimental and DFT studies.pdf Effect of nitrogen substitution and π-conjugation on photophysical properties and excited state intramolecular proton transfer reactions of methyl salicylate derivatives-Theoretical investigation.pdf Effect of SDBS solution on the surface potential properties of the Zhaozhuang coal.pdf Effect of solvent mixture on the formation of CL-20_HMX cocrystal explosives.pdf Effect of temperature and position of OH group in isomeric butanediols in intermolecular interactions with 2-chloroaniline-A thermodynamic, DFT and molecular dynamics approach.pdf Effective Virtual Screening Strategy toward heme-containing proteins-Identification of novel IDO1 inhibitors.pdf Effects of a Central Atom and Peripheral Substituents on Photoinduced Electron Transfer in the Phthalocyanine-Fullerene Donor-Acceptor Solution-Processable Dyads.pdf Effects of carboxylic acid auxiliary ligands on the magnetic properties of azido-Cu(II) complexes-a density functional theory study.pdf Effects of defects in g-C3N4 on excited-state charge distribution and transfer-Potential for improved photocatalysis.pdf Effects of interface adsorption configurations on dye-sensitized solar cell performance at the stoichiometric and defected TiO2 anatase (101)-a theoretical investigation.pdf Effects of intramolecular hydrogen bonds on phosphorescence emission-A theoretical perspective.pdf Effects of Pi-expansion, Additional Hydroxyl and Substitution on the Excited State Single and Double Proton Transfer of 2-Hydroxybenzaldehyde and its Relative Compounds-TD-DFT Static and Dynamic Study.pdf Effects of solvents on the excited state intramolecular proton transfer and hydrogen bond mechanisms of alizarin and its isomers.pdf Efficiency enhancement of pyridinium ylide dye-sensitized solar cells by introduction of benzothiadiazolyl chromophore A computational study.pdf Efficient deep blue OLEDs with extremely low efficiency roll-off at high brightness based on phenanthroimidazole derivatives.pdf Efficient donor–acceptor emitter based nonsymmetrical connection for organic emitting diodes with improving exciton utilization.pdf Efficient fluorescent OLEDS based on assistant acceptor modulated HLCT emissive state for enhancing singlet exciton utilization.pdf Electrocatalytic Alcohol Oxidation with Iron-Based Acceptorless Alcohol Dehydrogenation Catalyst.pdf Electrochemical Deposition of Copper on Epitaxial Graphene.pdf Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes-A density functional theory study and molecular electrostatic potential analysis.pdf Electronic structure and stability of Al6CMn (M=Li, Na, K; n=2, 4, 6) clusters.pdf Electronic-level insight into the weak interactions of ion pairs in acetate anion-based ionic liquids.pdf Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes.pdf Electron‐Rich Phenothiazine Congeners and Beyond-Synthesis and Electronic Properties of Isomeric Dithieno[1,4]thiazines.pdf Elucidating solvent effects on strong intramolecular hydrogen bond-DFT‐MD study of dibenzoylmethane in methanol solution.pdf Elumalai Varathan, Venkatesan Subramanian, Aromaticity-Photovoltaic Property Relationship (APPR) of Triphenylamine Based D-π-A Dyes-Leads from DFT Calculations.pdf Encapsulation of Monometal Uranium into Fullerenes C2n (2n = 70–74)-Important Ionic U4+C2n4– Characters and Covalent U-Cage Bonding Interactions.pdf End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride.pdf Energetic azide-based coordination polymers-Sensitivity tuning through diverse structural motifs.pdf Engineering the excited state of graphitic carbon nitride nanostructures by covalently bonding with graphene quantum dots.pdf Enhanced anaerobic digestion performance of corn stalk pretreated with freezing-thawing and ammonia-An experimental and theoretical study.pdf Enhanced degradation of clothianidin in peroxymonosulfate-catalyst system via core-shell FeMn @ N-C and phosphate surrounding.pdf Enhanced photocatalytic removal of amoxicillin with Ag_TiO2_mesoporous g-C3N4 under visible light-property and mechanistic studies.pdf Enhanced Polarization of Electron-Poor-Rich Micro-Centers over nZVCu-Cu(II)-rGO for Pollutant Removal with H2O2.pdf Enhanced removal of sulfadiazine by sulfidated ZVI activated persulfate process-performance, mechanisms and degradation pathways.pdf Enhanced Reverse Saturable Absorption in Substituted Twistacenes from Visible to Near-Infrared-Modulation of Terminal Twisted ?-Conjugated Units.pdf Enhancement of Catalytic Activity of Hetero-Nuclear Bimetallic Cations for the C-H Bond Activation of Cyclohexane.pdf Enzymatic degradation of extracellular DNA exposed to chlorpyrifos and chlorpyrifos-methyl in an aqueous system.pdf ESIPT triggered TICT of an Al3+ fluorescence sensor and its sensing mechanism.pdf ESTUDIO COMPUTACIONAL DE LA PRESENCIA DE INTERACCIONES C–HORTHO???PD EN COMPLEJOS DE PALADIO DERIVADOS DE LIGANTES TETRAAZUFRADOS-DIFLUORADOS.pdf Europium Functionalized Flexible Luminescent Zeolite-like Supramolecular Assembly for Ratiometric Anthrax Biomarker Determination.pdf Evaluation and understanding the performances of various derivatives of carbonyl-stabilized Phosphonium ylides in CO2 transformation to cyclic carbonates.pdf Evaluation of Changes in Bond Parameters in Sulfolane Under the Influence of Electron Donating Substituents.pdf Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins.pdf Evidence for Genuine Bimetallic Frustrated Lewis Pair Activation of Dihydrogen with Gold(I)-Platinum(0) Systems.pdf Evidence for stepwise excited state double proton transfer process in quinolone–pyrazole triggered by methanol solvent.pdf Evoking Non-bonding S-π Interaction by Aryl Phosphine Sulfide for Selectively Enhanced Electronic Property of Organic Semiconductors.pdf Excitation wavelength dependent ICT character and ISC efficiency in a photocleavage agent of 1-aminoanthraquinone.pdf Excited electronic states' properties of guanine quartet complexes with alkali metal cations.pdf Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory.pdf Existence of Al2F7? in molten MF–AlF3 (M?=?K, Cs) systems as determined by Raman spectroscopy and structural simulation.pdf Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM.pdf EXPANSION OF LOW- AND MID-VALENT ORGANOMETALLIC URANIUM CHEMISTRY.pdf Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea.pdf Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate.pdf Experimental and DFT study of the effect of mercaptosuccinic acid on cyanide-free immersion gold deposition.pdf Experimental and theoretical probing of the physicochemical properties of ionic liquids composed of [Bn-DBU]+ cation and various anions.pdf Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA-a computational study.pdf Exploring Nature and Predicting Strength of Hydrogen Bonds-A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energy and SAPT theory.pdf Exploring odd‐even effects of simple oligomer‐like DRCNnT series-a study based on density functional theory_time‐dependent density functional theory calculations.pdf Exploring the effects of solvents on an organic explosive-Insights from the electron structure, electrostatic potential, and conformational transformations.pdf Extension of π-conjugation and enhancement of electron-withdrawing ability at terminal indenedione for A-π-D-π-A small molecules for application in organic solar cells.pdf External Electric Field Dependent Photoinduced Charge Transfer in Donor-Acceptor System in Two-Photon Absorption.pdf Extraction and mechanism exploration for separating cresols from coal tar by ionic liquid ethanolamine lactate.pdf Extracts of Ruta Chalepensis as Green Corrosion Inhibitor for Copper CDA 110 in 3% NaCl Medium-Experimental and Theoretical Studies.pdf Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant.pdf Feasibility of Pristine, Al-doped and Ga-doped Boron Nitride Nanotubes for Detecting SF4 Gas-A DFT, NBO and QTAIM Investigation.pdf Ferrocenyl hetaryl thioketones-A computational study of their conformational stability.pdf First-principles study of AuSn (2?≤?n?≤?7) clusters-structural, electronic, magnetic, spectral properties, and adsorption properties with O2 and H2O.pdf First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes.pdf Fishbone-Like Polymer from Green Cationic Polymerization of Methyl Eleostearate as Biobased Nontoxic PVC Plasticizer.pdf Five new Sb(V) bromide complexes and their polybromide derivatives with pyridinium-type cations.pdf Fluorine-Substituted Phenanthro[9,10-d]imidazole Derivatives with Optimized Charge-Transfer Characteristics for Efficient Deep-Blue Emitters.pdf Formation mechanism of methanesulfonic acid and ammonia clusters-A kinetics simulation study.pdf Formation of Al+(C6H6)13-The Origin of Magic Number in Metal–Benzene Clusters Determined by the Nature of the Core.pdf Formation of atmospheric molecular clusters of methanesulfonic acid–Diethylamine complex and its atmospheric significance.pdf Formation of brown carbon on Fe-bearing clay from volatile phenol under simulated atmospheric conditions.pdf Four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing functionalized 3-benzyl-1-(pyridyl)-1H-imidazolylidene ligands.pdf Fragmentation of 1,4,2-Oxathiazole Derivative to Provide Anticancer Isothiocyanates Product-Is the C-5 and C-3 Substituent Responsible？.pdf Functionalizing triptycene to create 3D high-performance non-fullerene acceptors.pdf Fusion thienyl into backbone of electron acceptor in organic photovoltaic heterojunctions-a comparative study of BTPT-4F and BTPTT-4F.pdf Generation of molybdenum hydride species via addition of molecular hydrogen across metal-oxygen bond at monolayer oxide-metal composite interface.pdf Giant enhancement of the nonlinear optical properties of [2.2]paracyclophanes by an donor-bridge-acceptor.pdf GIAO Versus GIPAW-Comparison of Methods to Calculate 11B NMR Shifts of Icosahedral Closo-Heteroboranes Towards Boronrich Borides.pdf Gigantic Binding Energy and Ultrafast Formation of Excitons in Graphene Nanoribbons.pdf Gold(III) separation from acidic medium by amine-based ionic liquid.pdf Graphene and silicene quantum dots for nanomedical diagnostics.pdf GRAPHENE QUANTUM DOTS AND THEIR APPLICATIONS IN BIOIMAGING AND CATALYSIS.pdf Ground and excited-state properties of 1,3-benzoselenazole derivatives-A combined theoretical and experimental photophysical investigation.pdf GROWTH CHARACTERIZATION AND QUANTUM CHEMICAL CALCULATIONS OF L–ARGININE SINGLE CRYSTALS.pdf Guest-host complexes of 1-iodochlordeconeandβ-1-iodo-pentachlorocyclohexane with cyclodextrinsas radiotracers of organochlorine pesticides in polluted water.pdf H-bond interactions between arsenite and deoxynucleotides at different pH values-A combined computational and experimental study.pdf Halogen bond in separation science-a critical analysis across experimental and theoretical results.pdf Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate.pdf Halogen-Bond-Controlled Self-Assembly of Regioisomeric Phenanthridine Deriatives into Nanowires and Nanosheets.pdf Halogen-Bonded Building Block for 2D Self-Assembly-Triggered by Hydrogen-Bonding Motifs Relative to the Terminal Functions of the Side Chains.pdf Halogen···halogen contacts in triiodide salts of pyridinium-derived cations-Theoretical and spectroscopic studies.pdf Hammett and Brown correlations in the structure and electronic properties of H2Si=SiHAr (Ar = p‐C6H4X; X = NH2, OH, Me, H, F, Cl, CHO, COOH, CN, NO2) molecules.pdf Heterocyclic Organic Corrosion Inhibitors-Principles and Applications.png Heteroleptic Binuclear Iodoacetate Copper(II) Complexes with 3-Bromopyridine and 4-Ethylpyridine-Crystal Structures and Peculiarities of Contacts Halogen···Halogen.pdf Heteroleptic [Cu(NN)P2]+‐type cuprous complexes and their structural modulation on phosphorescent color-Synthesis, structural characterization, properties, and theoretical calculations.pdf Heterometallic Triply‐Bridging Bis‐Borylene Complexes.pdf Hg0 oxidation and SO3, Pb0, PbO, PbCl2 and As2O3 adsorption by graphene-based bimetallic catalyst ((Fe,Co)@N-GN)-A DFT study.pdf Hierarchical microfibrillar gels from evaporation-induced anisotropic self-assembly of in situ-generated nanocrystals.pdf High first‐hyperpolarizabilities of thiobarbituric acid derivative‐based donor‐π‐acceptor nonlinear optical‐phores.pdf High selective hydroxylation of phenol catalyzed by PNP ligand‐containing [FeFe]‐hydrogenase model complexes.pdf High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study.pdf High triplet energy materials for efficient exciplex-based and full-TADF-based white OLEDs.pdf High-χ Alternating Copolymers for Accessing Sub-5 nm Domains via Simulations.pdf Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives.pdf Highly fluorescent lipophilic 2,1,3-benzothiadiazole fluorophores as optical sensors for tagging material and gasoline adulteration with ethanol.pdf Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate.pdf Homocubane Chemistry-Synthesis and Structures of Mono- and Dicobaltaheteroborane Analogues of Tris- and Tetrahomocubanes.pdf Hopping of Li@AR (AR = Benzene and Naphthalene) between Electride and Lithium Salt Configurations Brings Considerably Different First Hyperpolarizabilities-Candidate for High-Performance NLO Molecular Switches.pdf How and Why a Protic Ionic Liquid Efficiently Catalyzes Chemical Fixation of CO2 to Quinazoline-2,4-(1H,3H)-Diones-Electrostatically Controlled Reactivity.pdf How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFRL858RT790MC797S Inhibitors.pdf How do Halogen Atoms Affect Xe-Mo Double Bond？ A Theoretical Study of X2XeMoY2 (X = F, Cl, Br; Y = F, Cl, Br).pdf How Many Pnicogen Bonds Can Be Formed to a Central Atom Simultaneously？.pdf HPV16-18 E6蛋白与小分子抑制剂RITA和姜黄素的结合模式研究.pdf Hydration of acetic acid-dimethylamine complex and its atmospheric implications.pdf Hydrocarbon Pool Mechanism of the Zeolite-Catalyzed Conversion of Ethene to Propene.pdf Hydrogen adsorption on pristine and platinum decorated graphene quantum dot-A first principle study.pdf Hydrogen bond capability tunable different “relay-race” mechanisms of the excited-state proton transfer process for 4′-methoxy-3-hydroxyflavone.pdf Hydrogen bonding in the complexes formed by arsine and H-X molecules-A theoretical study.pdf Hydrogen bonding interaction of N5H with water-A First Principle Calculations.pdf Hydrogen Bonding versus H?H Interactions in Pillar[n]arenes.pdf Hydrogen generation from water splitting by catalysts of platinum-based clusters Pt3X (X=Al, Si, Cu) and CO oxidation by their by-products.pdf Hydrogen-Bonding-Driven Ion-Pair Formation in Protic Ionic Liquid Aqueous Solution.pdf Hydrogen–Deuterium Scrambling Based on Chemical Isotope Labeling Coupled with LC–MS-Application to Amine Metabolite Identification in Untargeted Metabolomics.pdf Hydrolysis mechanism of double six–membered ring pentaborate anion.pdf Hyperconjugative aromaticity and protodeauration reactivity of polyaurated indoliums.pdf Impact of cyanide co-ligand to convert crystal structure of pyrazole-based copper coordination compounds from a dinuclear to a polymeric structure and DFT calculations of [Cu2(tpmp)X2] (X?=?Cl and I).pdf Impact of Functional Group Methylation on the Disaggregation Trend of Asphaltene-A Combined Experimental and Theoretical Study.pdf Impact of precipitate characteristics and precipitation conditions on the settling performance of a sulfide precipitation process.pdf Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase.pdf Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster-Antioxidative Mechanism Analysis.pdf In situ Raman Evidence of Intermediates Adsorption Engineering by High-Index Facets Control during Hydrogen Evolution Reaction.pdf Influence of Br substituent position at the carbazole on spin-orbit coupling element matrix.pdf Influence of CO2 Molecules Adsorption on the Electronic Properties of Zigzag and Armchair ZnO Nanotubes.pdf Influence of corrosion products on the inhibition effect of pyrimidine derivative for the corrosion of carbon steel under supercritical CO2 conditions.pdf Influence of pH and DO on the ofloxacin degradation in water by UVA-LED-TiO2 nanotube arrays photocatalytic fuel cell.pdf Infrared Spectroscopy of Hydrogen Bonding Interactions in Neutral Dimethylamine-Methanol Complexes.pdf Inhibitive and adsorption behavior of thiadiazole derivatives on carbon steel corrosion in CO2-saturated oilfield produced water-Effect of substituent group on efficiency.pdf Innovative Organic Electroluminescent Materials with a Doublet Ground State-a Theoretical Investigation.pdf Insight into Isothiourea‐Catalyzed Enantioselective Addition of Saturated Esters to Iminium Ions.pdf Insight into the Assembly of the Pseudo-Gemini Surfactant at the Oil-Water Interface-A Molecular Simulation Study.pdf Insight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical Response.pdf Insight into the optoelectronic characteristics of diimide-based acceptors in organic solar cells by performing DFT calculation and molecular dynamics simulation.pdf Insight into the oxidative desulfurization mechanism of aromatic sulfur compounds over Ti-MWW zeolite-A computational study.pdf Insight into the reaction mechanism of CH2SH with HO2-A density functional theory study.pdf Insight into the Relationship between Viscosity and Hydrogen Bond of a series of Imidazolium Ionic Liquids-a Molecular Dynamics and Density Functional Theory Study.pdf Insight into the role of pre-assembly and desolvation in crystal nucleation-a case of p-nitrobenzoic acid.pdf Insight into the structure and bonding of copper(I) iodide clusters and a cluster-based coordination polymer.pdf Insights into directional movement in molecular machines from free-energy calculations.pdf Insights into N-heterocyclic carbene and Lewis acid cooperatively catalyzed oxidative [3+3] annulation reactions of α, β-unsaturated aldehyde with 1,3-dicarbonyl compounds.pdf Insights into the Electrochemical Behavior of Mercury on GrapheneSiC Electrodes.pdf Insights into the Reaction Mechanism of Criegee Intermediate with NO radical.pdf Insights on aggregation induced room temperature phosphorescence properties-A QM-MM study.pdf Insights on [BMIM][BF4] and [BMIM][PF6] ionic liquids and their binary mixtures with acetone and acetonitrile.pdf Integrated probing the influence of dye acceptor with several electron withdrawing groups for dye-sensitized solar cells.pdf Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions.pdf Interaction mechanism of flavonoids and bovine β-lactoglobulin-Experimental and molecular modelling studies.pdf Interaction Mechanism of Flavonoids and α-Glucosidase Experimental and Molecular Modelling Studies.pdf Interaction of (G4)2 and (X4)2 DNA quadruplexes with Cu+, Ag+ and Au+ metal cations-a quantum chemical calculation on structural, energetic and electronic properties.pdf Interaction of Graphene Quantum Dots with Oligothiophene-A Comprehensive Theoretical Study.pdf Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (n?=?1–4, 6)-relation to the aggregation characteristics of metal sulfides at aqueous solutions.pdf Interfacial Polarization and Electro-responsive Electrorheological Effect of Anionic and Cationic Poly(ionic liquid)s.pdf Intermolecular forces in pyrrolidones + 1,2-alkanediol liquid mixtures.pdf Intermolecular Interactions between Halogen‐Substituted p‐Benzoquinones and Halide Anions-Anion‐π Complexes versus Halogen Bonding.pdf Intermolecular interactions-photophysical properties relationships in phenanthrene-9,10-dicarbonitrile assemblies.pdf Intermolecular weak interactions of crystalline purine and uric acid investigated by terahertz spectroscopy and theoretical calculation.pdf Intramolecular 1,5-Chalcogen Bond on the Conformational Preference of Carbonyl Thiocarbamate Species.pdf Intramolecular Charge Transfer in 5-Halogen Cytidines Revealed by Femtosecond Time-resolved Spectroscopy.pdf Intramolecular hydrogen bonding stabilizes trans-configuration in a mixed carbene-isocyanide PdII complexes.pdf Intramolecular Nonvalent Interactions in the EuIII(μ-ORF)2(μ2-ORF)3(μ3-ORF)2(DME)2 Complex.pdf Introducing Trifluoromethyl to Strengthen Hydrogen Bond for High Efficiency Organic Solar Cells.pdf Investigating the electronic and nonlinear optical properties of fullerene by substituting N, P, As, and Sb in the lattice structure-a DFT study.pdf Investigating the stability of icosahedral Ni13–xCux (x = 1–12) bimetallic nanoclusters supported on defective graphene-Insights from first-principles calculations.pdf Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes-A DFT Study.pdf Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations.pdf Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method.pdf Investigation on the interaction mechanism of the solvent extraction for mercaptan removal from LPG.pdf Ionic hydrogen-bonding interaction controlled electrophilicity and nucleophilicity.pdf Ionic liquid-assisted catalysis for glycosidation of two triterpenoid sapogenins.pdf Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO2 reduction.pdf Ionization of adenine in the presence of Na+ in the gas phase and water.pdf Is the origin of green fluorescence in unsymmetrical four-ring bent-core liquid crystals single or double proton transfer.pdf Isolation of Homoleptic Dicationic Tellurium and Monocationic Bismuth Analogues of Non-N-Heterocyclic Carbene Derivatives.pdf Isomorphous Series of PdII-Containing Halogen Bond Donors Exhibiting Cl-Br-I Triple Halogen Isostructural Exchange.pdf Jet fuel range hydrocarbons production through competitive pathways of hydrocracking and isomerization over HPW-Ni-MCM-41 catalyst.pdf Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol.pdf Lasagna-like Supramolecular Polymers Derived from the PdII Osazone Complexes via C(sp2)–H???Hal Hydrogen Bonding.pdf LiB13-A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster.pdf Ligand stabilized transient “MNC” and its influence on MNC?→?MCN isomerization process-a computational study (M?=?Cu, Ag, and Au).pdf Lipase and metal chloride hydrate-natural deep eutectic solvents synergistically catalyze amidation reaction via multiple non-covalent bond interactions.pdf Local Aromaticity-An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures.pdf Local orbital locator analysis of isomeric compounds of luteolin and apigenin.pdf Long-Range Charge Transfer Driven by External Electric Field in Alkalides M-LCaL- M (M = Li or Na, L = All-Cis 1,2,3,4,5,6-Hexafluorocyclohexane).pdf Low-energy-gap organic photosensitizers with phenalenothiophene and benzoindenothiophene as primary electron-donors for durable 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N-methylindole and enoldiazoacetamide catalyzed by prolinate-coordinated dirhodium-A theoretical study.pdf Mechanism and origin of diastereoselectivity of N-heterocyclic carbene-catalyzed cross-benzoin reaction-A DFT study.pdf Mechanism and Substituent Effects of Benzene Arylation via a Phenyl Cation Strategy-A Density Functional Theory Study.pdf Mechanism for hydrolysis of double six‐membered ring tetraborate anion.pdf Mechanism of Catalytic Effect of Water Clusters on the Oxidation of Phosphine Gas.pdf Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory.pdf Mechanism of the Iron(0)-Catalyzed Hydrosilylation of Aldehydes-A Combined DFT and Experimental Investigation.pdf Mechanism study of TADF and phosphorescence in dinuclear copper (I) molecular crystal using QM-MM combined with an optimally tuned range-separated hybrid functional.pdf Mechanistic Insights and Origin of Chemoselectivity for S–O bond Cleavage in Dinitrobenzenesulfonic Carbamates.pdf Mechanistic Insights into the Regio‐ and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1.pdf Mechanistic Investigation of Isonitrile Formation Catalyzed by the Non-Heme Iron_α-KG Dependent Decarboxylase (ScoE).pdf Mechanistic study on AgI-catalyzed oxidative cross-coupling-cyclization between terminal alkynes and β-enamino esters under base conditions.pdf Metal Site Segregation in Chair-Shaped MII4 Cluster-Crystallography, Mass Spectrometry, Magnetic and Optical Properties.pdf Metallacarboranes as photoredox catalysts in water.pdf Metalloids as halogen bond acceptors-A combined crystallographic data and theoretical investigation.pdf Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy.pdf Metal–Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H2 and CO2 Gas Adsorption and Catalytic Studies.pdf Methionine-montmorillonite composite – A novel material for efficient adsorption of lead ions.pdf Modeling of Si?B?N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule.pdf Modeling Sensitivities of Energetic Materials using the Python Language and Libraries.pdf Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics.pdf Modification on Indacenodithieno[3,2-b]thiophene Core to Achieve Higher Current and Reduced Energy Loss for Nonfullerene Solar Cells.pdf Modulating ESIPT behavior and fluorescent sensing mechanism of 2-(2′-hydroxyphenol)thiazole-4-carbonxaldeyde derivatives-A theoretical study.pdf Molecular design of a new family of bridged bis(multinitro‐triazole) with outstanding oxygen balance as high‐density energy compounds.pdf Molecular design strategy towards high‐redox‐potential and low soluble n‐type phenazine derivatives as cathode materials for lithium batteries.pdf Molecular docking and quantum chemical calculations of 4-methoxy-{2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) PHENYL)-4, 5-dihydro-1H-pyrazol-1-yl]- 1, 3-thiazol-4-yl}phenol.pdf Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle “6-nitro-2,3-dihydro-1,4-benzodioxine”-Anti-cancer agent.pdf Molecular Insight into Adsorption Affinities of Carmustine Drug on Boron and Nitrogen Doped Functionalized Single-walled Carbon Nanotubes.pdf Molecular knot with nine crossings-Structure and electronic properties from density functional theory computation.pdf Molecular Mechanisms and Structural Basis of Retigabine Analogues in Regulating KCNQ2 Channel.pdf Molecular modeling on cytotoxic activity of a new terpenoid-like bischalcone.pdf Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents.pdf Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s.pdf Molecular spectroscopic assembly of 3-(4-chlorophenyl)-5-[4-(propane-2-yl) phenyl] 4, 5-dihydro-1H –pyrazole-1-carbothioamide, antimicrobial potential and molecular docking analysis.pdf Molecular structure and non-covalent interaction of 2-thiophenecarboxaldehyde and its monohydrated complex.pdf Molecular structure, FT-IR and NMR analyses of dihydrogen-bonded B3N3H6···HM complexes-a DFT and MP2 approach.pdf Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV-VIS), chemical reactivity and biological examinations of ketorolac.pdf Molecular-level understanding of hydroxyl group boosted catalytic activity of CuZnAl catalyst in the conversion of syngas to ethanol.pdf Molecule Design and Theoretical Calculation of Performance of Triazine Ring Type High-energy Gas-producing Derivatives.pdf Monoalkylation of Aniline with Trichloroacetimidate Catalyzed by (±)-Camphorsulfonic acid through the SN1 reaction via dual hydrogen-bonding activation modes.pdf Mono‐silicon isoelectronic replacement in CAl4-van't hoff_le bel carbon or not？.pdf Multicenter bonding in s-block metals-An insight from theory.pdf Multicomponent supramolecular assemblies of 1(2H)-Phthalazinone and Tetrafluoroterephthalic acid.pdf Multiple bonds of heavier group 14 compounds-H2CYX2 and HXCYX2 (X = F, Cl, Br and I, Y = Si and Ge).pdf Multisecond ligand dissociation dynamics from atomistic simulation.pdf Multistimuli-Responsive Fluorescent Organogelator Based on Triphenylamine-Substituted Acylhydrazone Derivative.pdf mwfn-A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange.pdf Nature-Derived Sodium-Ion Battery-Mechanistic Insights into Na-Ion Coordination within Sustainable Molecular Cathode Materials.pdf NBO and QTAIM investigations of the conformers of 1, 4-dioxane- 2, 3-bis(pyridin-1-ium) and 1, 4-dioxane-2, 5-bis(pyridin-1-ium) molecules.pdf Near-Infrared [Ir(N∧C)2(N∧N)]+ Emitters and Their Noncovalent Adducts with Human Serum Albumin-Synthesis and Photophysical and Computational Study.pdf Net-like mesoporous carbon nanocomposites for magnetic solid-phase extraction of sulfonamides prior to their quantitation by UPLC-HRMS.pdf New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof.pdf New Insight into U@C80-Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80.pdf New insight on the combined effects of hydrothermal treatment and FeSO4-Ca(ClO)2 oxidation for sludge dewaterability improvement.pdf New lithium-electride design-Material properties of Lin@porphyrin.pdf NiCo2O4 nanoparticles-an efficient and magnetic catalyst for Knoevenagel condensation.pdf Nitramino-furazan-functionalized fused high-nitrogen backbone as energetic materials with high detonation performance and good molecular stabilities.pdf Nitro-imidazole-based ruthenium complexes with antioxidant and anti-inflammatory activities.pdf Nitrogen-rich covalent organic frameworks with multiple carbonyls for high-performance sodium batteries.pdf Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia.pdf Noble Gas Insertion Compounds of Hydrogenated and Lithiated Hyperhalogens.pdf Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one.pdf Non‐covalent Interactions and Charge Transfer between Propene and Neutral Yttrium‐Doped and Pure Gold Clusters.pdf Novel Angiotensin-Converting Enzyme-Inhibitory Peptides From Fermented Bovine Milk Started by Lactobacillus helveticus KLDS.31 and Lactobacillus casei KLDS.105.pdf Novel composite oxygen‐containing resins with effective adsorption towards anilines-physical & chemical adsorption.pdf Novel cyclic and linearizing cyclic Pd(II) nanohoop-based cordination complexes achieving nonlinear optical activity transparency trade-off optimization.pdf Novel Inorganic Aromatic Mixed-valent Superalkali Electrides CaN3Ca.pdf Novel Nitrogen-Containing Heterocyclic Non-Fullerene Acceptors for Organic Photovoltaic Cells.pdf Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex.pdf Nucleophilicity versus Br?nsted basicity controlled chemoselectivity-mechanistic insight into silver- or scandium-catalyzed diazo functionalization.pdf N‐Doped Graphdiyne Coating for Dendrite‐Free Lithium Metal Battery.pdf OBCN isomerization, noble gas inserting compounds of identical valence electron number species-stability and bonding.pdf Observation of Triplet nπ State in Ultrafast Intersystem Crossing of 6-Azathymine.pdf One- and Two-Dimensional Iodine-Rich Iodobismuthate(III) Complexes-Structure, Optical Properties, and Features of Halogen Bonding in the Solid State.pdf One- and two-photon absorption properties of quadrupolar A–π–D–π–A dyes with donors of varying strengths.pdf One-pot Route to N-acyl Ureas-a Formal Four-Component Hydrolytic Reaction Involving Aminonitrones and Isocyanide Dibromides.pdf One-pot Synthesis of Benzotripyrrole Derivatives from 1H-pyrroles.pdf One-pot synthesis, spectroscopic characterizations, quantum chemical calculations, docking and cytotoxicity of 1-((dibenzylamino)methyl)pyrrolidine-2,5-dione.pdf Optical Properties of Novel Conjugated Nanohoops Revealing the Effects of Topology and Size.pdf Optical properties of S2 and S3 excited states of protonated schiff-base retinal chromophores in TPA, ECD and ROA.pdf Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States.pdf Origin of regio‐ and stereoselectivity in the NHC‐catalyzed reaction of alkyl pyridinium with aliphatic enal.pdf Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QMMD Study.pdf Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene.pdf Over 15% Efficiency Polymer Solar Cells Enabled by Conformation Tuning of Newly Designed Asymmetric Small‐Molecule Acceptors.pdf Oxidation-State-Dependent Electronic Properties of Sulfur-Containing TADF Molecules.pdf Oxidative Addition Promoted C-C bond cleavage in Rh-mediated Cyclopropenone Activation-A DFT Study.pdf Oxygen Functional Group Modification of Cellulose-Derived Hard Carbon for Enhanced Sodium Ion Storage.pdf Palladium-Catalyzed [3 + 2] Annulation of Naphthalimide Acceptors and Thiophene Donors.pdf Partial Hessian vibrational analysis-vapour pressure isotope effects and their relation with non-covalent interactions.pdf Pentacoordinated Silver(I) Complex Featuring 8-Phenylquinoline Ligands-Interplay of Coordination Bonds, Semicoordination, and Stacking Interactions.pdf Perethylated pillar[n]arenes versus pillar[n]arenes-theoretical perspectives.pdf Perfluoroolefin Complexes Versus Perfluorometallacycles and Perfluorocarbene Complexes in Cyclopentadienylcobalt Chemistry.pdf Performance of doped graphene nanoadsorbents with first-row transition metals (ScZn) for the adsorption of water-soluble trivalent arsenicals-A DFT study.pdf Performance optimization of CdS precipitated graphene oxide-polyacrylic acid composite for efficient photodegradation of chlortetracycline.pdf Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalysts.pdf Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5‐LIO(Me‐3,2‐HOPO).pdf Persulfurated Coronene and Its Chalcogenide Analogues-Insight into Effects of the Peripheral Substitution.pdf Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators-A Density Functional Study.pdf Phosphine Oxides as Spectroscopic Halogen Bond Descriptors-IR and NMR Correlations with Interatomic Distances and Complexation Energy.pdf Phosphorescent Iridium(III) Complexes with Acyclic Diaminocarbene Ligands as Chemosensors for Mercury.pdf Photo-Induced Charge Separation in Retinoic Acid on TiO2-Comparison of Three Anchoring Modes.pdf Photo-Switchable Boronic Acid Derived Salicylidenehydrazone Enabled by Photochromic Spirooxazine and Fulgide Moieties.pdf Photocatalytic difference of amoxicillin and cefotaxime under visible light by mesoporous g-C3N4-Mechanism, degradation pathway and DFT calculation.pdf Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes Χ-CD·B12X122? (Χ = α, β, γ; X = H, F).pdf Photogenerated charge collection on diamond electrodes with covalently linked chromophore monolayers.pdf Photoinduced Charge Transfer in Donor-Bridge-Acceptor in One- and Two-Photon Absorption-Sequential and Super-Exchange Mechanisms.pdf Photoinduced Electron Transfer or Proton-Coupled Electron Transfer in Methylbipyridine-Phenol Complexes？.pdf Photophysical and theoretical studies on the solvatochromic effects and dipole moments evaluation of substituted 1-phenyl-3-naphthyl-5- (4-ethyl benzoate)-2-pyrazoline.pdf Photophysical properties and immobilisation of fluorescent pH responsive aminated benzimidazo[1,2-a]quinoline-6-carbonitriles.pdf Photovoltaic properties of the flavonoid‐based photosensitizers-Molecular‐scale perspective on the natural dye solar cells.pdf Physical mechanism of concentration-dependent fluorescence resonance energy transfer.pdf Physical mechanism of special type photoinduced charge transfer in one-photon and two-photon absorption of Mobius rings.pdf Physical mechanism of the photoinduced charge transfer in multibranched compounds during one- and two-photon absorption.pdf Picosecond to Nanosecond Manipulation of Excited-State Lifetimes in Complexes with an FeII to TiIV Metal-to-Metal Charge Transfer-The Role of Ferrocene Centered Excited States.pdf Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O).pdf Planarity does not always mean higher aromaticity – Intriguing metalloaromaticity of three Al13+ isomers.pdf Pnictogen, chalcogen, and halogen bonds in catalytic systems-theoretical study and detailed comparison.pdf Poly(1,3,5-tris-(4-ethynylphenyl)-benzene) conjugated polymers as electrochemical sensors for hydrogen peroxide detection.pdf Polydopamine-induced Growth of Mineralized γ-FeOOH Nanorods for Construction of Silk Fabric with Excellent Superhydrophobicity, Flame Retardancy and UV Resistance.pdf Polymorphism-Dependent Dynamic Ultralong Organic Phosphorescence.pdf Positional effect of triphenylamine group on optical and charge transfer properties with thiophene‐based hole transporting materials.pdf Potential molecular semiconductor devices-cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18.pdf Predicting an Antiaromatic Benzene Ring in the Ground State Caused by Hyperconjugation.pdf Predicting the Enthalpies of Sublimation of Cyclic Urea Derivatives Using a Model of the Molecular Electrostatic Potential.pdf Predicting viable isomers of [X,C,N] and [H,X,C,N] (X = Sn, Pb).pdf Prediction of photoelectric properties, especially power conversion efficiency of cells, of IQ1 and derivative dyes in high-efficiency dye-sensitized solar cells.pdf Preparation and properties of anion exchange membranes with exceptional alkaline stable polymer backbone and cation groups.pdf Pressure-dependent kinetics on benzoyl radical + O2 and its implications for low temperature oxidation of benzaldehyde.pdf Principle of progressively and strongly immobilizing polysulfides on polyoxovanadate clusters for excellent Li-S batteries application.pdf Probing Au···O and Au···P regium bonding interaction in AuX (X = F, Cl, Br)···RPHOH (R= CH3, F, CF3, NH2, CN) complexes.pdf Probing impacts of π-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials-A theoretical investigation.pdf Probing Orientation-Specific Charge-Dipole Interactions between Hexafluoroisopropanol and Halides-A Joint Photoelectron Spectroscopy and Theoretical Study.pdf Probing the adsorption and release mechanisms of cytarabine anticancer drug on_from dopamine functionalized graphene oxide as a highly efficient drug delivery system.pdf Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations-Toward Clar Structure in Organometallic Chemistry.pdf Probing the Fluxional Bonding Nature of Rapid Cope rearrangements in Bullvalene C10H10 and Its Analogs C8H8, C9H10, and C8BH9.pdf Probing the Interaction of Nucleobases and Fluorophore‐Tagged Nucleobases with Graphene Surface-Adsorption and Fluorescence Studies.pdf Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2.pdf Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters.pdf Probing the structure and electronic properties of beryllium doped boron clusters-A planar BeB16? cluster motif for metallo-borophene.pdf Pt doped (8,0) single wall carbon nanotube as hydrogen sensor-A density functional theory stud.pdf Pushing 3c–4e Bonds to the Limit-A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms.pdf QCT Analysis of Molecules Containing the First and Second Period Elements Based on the PAEM.pdf QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12).pdf Quantum chemical calculation based investigation of synergistic chelating between multiple Hydroxyamide ligands and La3+ ion.pdf Quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione.pdf Quantum chemical investigations on spectral and dissociation properties of L-glutamic acid.pdf Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands.pdf Quantum computational, spectroscopic and molecular docking investigations on 4-Acetylamino-benzoic acid methyl ester-a prospective anticancer drug.pdf Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT-TD-DFT with different solvents and molecular docking studies.pdf Quantum interference of multi-orbital effects in high-harmonic spectra from aligned carbon dioxide and nitrous oxide.pdf Quantum theory of atoms in molecules, electron localization function, and localizedorbital locator investigations on trans-(NHC) PtI2(para-NC5H4X) complexes.pdf Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures-polymeric slab vs. quantum dot.pdf Quercetin@ZIF-90 as a novel antioxidant for label-free colorimetric ATP sensing at neutral pH.pdf Radiative and non-radiative exciton recombination rate constants in ZnSe clusters.pdf Rapid degradation of tetracycline hydrochloride by heterogeneous photocatalysis coupling persulfate oxidation with MIL-53(Fe) under visible light irradiation.pdf Rapid photochemical decomposition of perfluorooctanoic acid mediated by a comprehensive effect of nitrogen dioxide radicals and Fe3+_Fe2+ redox cycle.pdf Rapid removal of toxic metals Cu2+ and Pb2+ by amino trimethylene phosphonic acid intercalated layered double hydroxide.pdf Rational design of SM315-based porphyrin sensitizers for highly efficient dye-sensitized solar cells-A theoretical study.pdf Rationalizing the Activity of an “Artificial Diels-Alderase”-Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis.pdf Re-determination of the Structure of a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and Its Synthetic Utility in the Oxidation of Alcohols and Synthesis of Isoxazoline N-Oxides.pdf Reaction Mechanism of Histone Demethylation in αKG-Dependent Non-Heme Iron Enzymes.pdf Reaction Mechanisms of Iron(III) Catalyzed Carbonyl-Olefin Metatheses in 2,5- and 3,5-Hexadienals-Significant Substituent and Aromaticity Effects.pdf Reaction Mechanisms on Unusual 1,2‐Migrations of N‐Heterocyclic Carbene‐Ligated Transition Metal Complexes.pdf Reactions of [Pt6(CO)6(SnX2)2(SnX3)4]4– (X = Cl, Br) with Acids-Syntheses and Molecular Structures of [Pt12(CO)10(SnCl)2(SnCl2)4{Cl2Sn(μ-OH)SnCl2}2]2–.pdf Reactivity Indices related to DFT Theory, the Electron Localization Function (ELF) and Non-Covalent Interactions (NCI) Calculations in the Formation of the non-Halogenated Pyruvic Esters in Solution.pdf Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors-Implications of Localised π-Radicals on Rim-based Pentagonal Rings.pdf Reconstructing the Electron Density of Intermediates of the Hydrolysis of N-Acetylaspartate by Aspartoacylase.pdf Recovery of Au(III) from acidic chloride media by homogenous liquid-liquid extraction with UCST-type ionic liquids.pdf Recyclable menthol-based deep eutectic solvent micellar system for extracting phytochemicals from Ginkgo biloba leaves.pdf Redox‐Active Ligand Assisted Catalytic Water Oxidation by Ru(IV)=O Intermediate.pdf Reduction Reaction of Nitric Oxide on the Rh5V+ Cluster-A DFT Mechanistic Study.pdf Regioselective Hydroalkylation and Arylalkylation of Alkynes-Application and Mechanism.pdf Regioselectivity in nonsymmetric methyl pentyl Pillar[5]arene bound to non-symmetric axles.pdf Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH) .pdf Regulation of Singlet and Triplet Excitons in a Single Emission Layer-Efficient Fluorescent-Phosphorescent Hybrid White Organic Light-Emitting Diodes.pdf Regulation of the Molecular Architectures on Second Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property-Homo-Conjugation and Twisted Donor-Acceptor.pdf Relationship between the Electrical Characteristics of Molecules and Fast Streamers in Ester Insulation Oil.pdf Relative Position and Relative Rotation in Supramolecular Systems through the Analysis of the Principal Axes of Inertia.pdf Remarkable Stabilities of Trimetallic Nitride Clusterfullerenes MSc2N@C70 (M=Sc, Y, Dy) with Three Pentagon Adjacencies-A Theoretical Survey.pdf Removal of arsenic from water using iron-doped phosphorene nanoadsorbents-A theoretical DFT study with solvent effects.pdf Removal of platinum (IV) from hydrochloric acid medium with OMImT-Theoretical and experimental evidences for a neutral complexing mechanism.pdf Resolving multi-orbital effects on high harmonic generation from aligned N2 molecules in linearly and elliptically polarized intense laser fields.pdf Retention of strong intramolecular hydrogen bonds in high polarity solvents in binaphthalene–benzamide derivatives-extensive NMR studies.pdf Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase.pdf Reverse Sandwich Structures from Interplay between Lone pair–π-hole Atom-directed C???dz2[M] and Halogen Bond Interactions.pdf RgnBe3B3+-theoretical investigation of Be3B3+ and its rare gas capability.pdf Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid-A DFT study.pdf Role of glycine on sulfuric acid-ammonia clusters formation-Transporter or participator.pdf Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene-DFT and QTAIM analysis.pdf ROS reevaluation for degradation of 4-chloro-3,5-dimethylphenol (PCMX) by UV and UV-persulfate processes in the water-kinetics, mechanism, DFT studies and toxicity evolution.pdf Rotational characterization of a S???F chalcogen bond in the complex of 2,2,4,4-tetrafluoro-1,3-dithietane and difluoromethane.pdf Salt formation-route to improve energetic performance and molecular stability simultaneously.pdf Salt-with-Salt, a novel strategy to design the flexible solid electrolyte membrane for highly safe lithium metal batteries.pdf Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom-A DFT Study.pdf Selective monitoring ATP using a fluorogenic Al(III)–probe complex in aqueous medium.pdf Selectivity in the flotation of copper with xanthate over other ions present in wastewater-An experimental and computational study.pdf Self-assembly, protonation-dependent morphology, and photophysical properties of perylene bisimide with tertiary amine groups.pdf Self‐Assembly of Ferrocene Peptides-A Nonheme Strategy to Construct a Peroxidase Mimic.pdf Sensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide-Intramolecular charge transfer.pdf Sensing Performance Investigations on Two-Photon Fluorescent Probes for Detecting β-Amyloid in Alzheimer’s Disease.pdf Shedding light on the energetics, regioselectivity, stereoselectivity, and mechanistic aspects of [3 + 2] cycloaddition reaction between azomethine imines and 2‐sulfolene.pdf Shellmycin A–D, Novel Bioactive Tetrahydroanthra-γ-Pyrone Antibiotics from Marine Streptomyces sp. Shell-016.pdf Side-On OMoF2(η2-SO) and OWF2(η2-SO) Complexes Featuring Peroxo-Like Sulfur Monoxide Ligand.pdf Silicon photosensitizers in cancer therapy-Theoretical studies on novel 5‐methoxypsoralens.pdf Silicon Promoted Cationic Polymerization of Phenylacetylenes.pdf Silver-based monomer and coordination polymer with organic thiocyanate ligand.pdf Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol.pdf Simulated Solar Light Driven Fe(III)-Fe(II) Redox Cycle for Roxarsone Degradation and Simultaneous Arsenate Immobilization.pdf Simulation of a phenobarbital molecularly imprinted polymerization self-assembly system and its adsorption property.pdf Site-selective remote C(sp3)–H heteroarylation of amides via organic photoredox catalysis.pdf Size dependent hydrogen-bonded methanol wires regulating the fluorescence On-Off of 1-H-pyrrolo[3,2-h]quinoline·(MeOH)n=1,2 complexes with ESMPT.pdf Skillfully tuning 1-hydroxy-9H-fluoren-9-one forward-backward ESIPT processes by introducing electron-withdrawing groups-A theoretical exploration.pdf Solvation of lithium ion in helium clusters-Structural properties and relative stabilities.pdf Solvation structure and molecular interactions of ibuprofen with ethanol and water-A theoretical study.pdf Solvation-Dependent Excited State Dynamics of Donor-Acceptor Molecules with Hybridized Local and Charge Transfer Character.pdf Solvent dependence of the stereoselectivity in bipyridine N,N′-dioxide catalyzed allylation of aromatic aldehydes.pdf Solvent Induced Highly Unusual Triangular-Shaped Organic Polar Crystal.pdf Solvent Influence on Structure and Electronic Properties of Si2Me4-A Computational Investigation Using PCM-SCRF Method.pdf Sorption of aromatic organophosphate flame retardants on thermally and hydrothermally produced biochars.pdf Speciation of Thioarsenicals through Application of Coffee Ring Effect on Gold Nanofilm and Surface-Enhanced Raman Spectroscopy.pdf Spectral Calculation of Cucurbituril[n] Molecule Based on Density Functional Theory.pdf Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol.pdf Spectroscopic and DFT studies, Structural determination, Chemical properties and Molecular docking of 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl]prop-2-en-1-one.pdf Spectroscopic Signature of Proton Location in Proton Bound HSO4–·H+·X– (X = F, Cl, Br, and I) Clusters.pdf Spectroscopic, Hirshfeld surface, charge transfer excitation, condensed Fukui function and molecular docking investigations of 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)?prop-2-en-1-one.pdf Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives.pdf Spectroscopy characterization, theoretical study and antioxidant activities of the flavonoids-Pb(II) complexes.pdf Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐_5‐ clusters.pdf Stabilization of Neutral Tricoordinate Pyramidal Boron-Enhanced Lewis Acidity and Profound Reactivity.pdf Stabilization of Open-Shell Single Bonds within Endohedral Metallofullerene.pdf Stabilizing Pd on magnetic phosphine-functionalized cellulose-DFT study and catalytic performance under deep eutectic solvent assisted conditions.pdf Strain-controlled carbon nitride-a continuously tunable membrane for gas separation.pdf Strategic tuning of excited-state properties of electroluminescent materials with enhanced hot exciton mixing.pdf Stretching the P–C Bond. Variations on Carbenes and Phosphanes.pdf Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)–Carbene Complexes.pdf Structural analysis of intramolecular 1,5-type O?O and S?O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d]imidazole-1,3(2H)-dicarboxylate.pdf Structural and computational insights into cocrystal interactions-A case on cocrystals of antipyrine and aminophenazone.pdf Structural and electronic properties of nanosize semiconductor CeSin0_- (n=4–20)material-A double-hybrid density functional theory investigation.pdf Structural and electronic properties of nanosize semiconductor HfSin0_?_2? (n?=?6–16) material-a double-hybrid density functional theory investigation.pdf Structural and energetic investigation on the host-guest inclusion process of benzyl isothiocyanate into β-cyclodextrin using dispersion-corrected DFT calculations.pdf Structural evolution and electronic properties of medium-sized boron clusters doped with scandium.pdf Structural Insights into the Dual-Phase Emission Mechanism of Naphthalene Derivatives with Scanning Tunneling Microscopy, X-Ray Diffraction and Density Functional Theory Calculation.pdf Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells.pdf Structural, docking and spectroscopic studies of a new piperazine derivative, 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate).pdf Structures and bonding properties of CPt2?_0 and CPt2H?_0-Anion photoelectron spectroscopy and quantum chemical calculations.pdf Structures and Energetics of Clusters Surrounding Diatomic Anions Stabilized by Hydrogen, Halogen, and other Noncovalent Bonds.pdf Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti-A theoretical study.pdf Structure–Performance Relationship in Thermally Stable Energetic Materials-Tunable Physical Properties of Benzopyridotetraazapentalene by Incorporating Amino Groups, Hydrogen Bonding, and π–π Interactions.pdf Study of the mechanisms of dialkyl carbonates directly formed from carbon dioxide and alcohols.pdf Study on Detection of Penicillin Drugs Based on Terahertz Time-Domain Spectroscopy.pdf Substituent and isomeric effects on the reduction and oxidation potential of tris(β-diketonato) manganese (III) complexes-DFT and MESP analysis.pdf Substituent Effect on Triplet State Aromaticity of Benzene.pdf Substituent effects on the halogen and pnictogen bonds characteristics in ternary complexes 4-YPhNH2···PH2F···ClX (Y?=?H, F, CN, CHO, NH2, CH3, NO2 and OCH3, and X?=?F, OH, CN, NC, FCC and NO2).pdf Substitution effect on luminescent property of thermally activated delayed fluorescence molecule with aggregation induced emission-A QM_MM study.pdf Substitution induced tunable emission of an airplane-like pyrene-based fluorophore-First-principles study.pdf Sulfur Dioxide Complexes of Main-Group Elements-from SO20 to SO2– and SO22– upon Coordination to Aluminum and Silicon Difluorides.pdf Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes-A Theoretical Analysis.pdf Superalkali NM4 (M?=?Li, Na, K)-Stabilities and electronic structures.pdf Suppression of aggregation caused quenching in U-shaped thermally activated delayed fluorescence molecules-Tert-butyl effect.pdf Switching between Hückel and M?bius Aromaticity-A Density Functional Theory and Information-Theoretic Approach Study.pdf Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor-Unveiling the Mechanisms of Dynamic Control on Solvent Exchange.pdf Symmetric C···H···C Hydrogen Bonds Predicted by Quantum Chemical Calculations.pdf Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds.pdf Synergistic catalytic synthesis of Gemini lipoamino acids based on multiple hydrogen-bonding interactions in natural deep eutectic solvents-enzyme system.pdf Synergistic degradation of methylparaben on CuFe2O4-rGO composite by persulfate activation.pdf Synergistic Effect of i-C3F7CNCO2 and i-C3F7CNN2 Mixtures.pdf Synthesis and Cyclization‐Induced Charge Transfer of Rectangular Bisterthiophenesiloxanes.pdf Synthesis and Mechanism of Adsorption Capacity of Modified Montmorillonite with Amino Acids for 4-Acetaminophenol Removal from Wastewaters.pdf Synthesis and micro-mechanistic studies of histidine modified montmorillonite for lead (II) and copper (II) adsorption from wastewater.pdf Synthesis and Molecular Structure of the First Metallamacrocyclic Bi(III)-Cu(II) 15-MC-5 Complex Derived from Pyrazinohydroxamic Acid.pdf Synthesis and photophysical properties of multilayer emitting π-p-π fluorophores.pdf Synthesis and structural studies of hexafluorophosphate-based organic salts-A combined experimental and computational analysis.pdf Synthesis of anionic ionic liquids@TpBd-(SO3)2 for the selective adsorption of cationic dyes with superior capacity.pdf Synthesis of Chromium(II) Complexes with Chelating Bis(alkoxide) Ligand and Their Reactions with Organoazides and Diazoalkanes.pdf Synthesis of new triazolyl-oxazoline chiral ligands and study of their coordination to Pd(II) metal centers.pdf Synthesis of squaramides and their application in organocatalysis-computational and experimental studies.pdf Synthesis, characterization and thermal properties of 1,10-phenanthroline mixed-ligand complexes of cobalt(II) and copper(II)-metal-mediated transformations of the dicyanamide ion.pdf Synthesis, characterizations and single crystal structure of di-nuclear azido-bridged Cd(II) coordination polymer with Schiff base precursor (H2LpentOMe).pdf Synthesis, crystal structure, and non-covalent interactions in 4-hydrazinobenzoic acid hydrochloride..pdf Synthesis, crystal structure, antioxidant activity and dft study of 2-aryl-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-One.pdf Synthesis, crystal structure, evaluation of urease inhibition potential and the docking studies of cobalt(III) complex based on barbituric acid Schiff base ligand.pdf Synthesis, crystal structure, hydrogen bonding interactions analysis of novel acyl thiourea derivative.pdf Synthesis, crystal structure, spectroscopic and nonlinear optical properties of organic salt-A combined experimental and theoretical study.pdf Synthesis, DFT, computational exploration of chemicalreactivity, molecular docking studies of novel formazanmetal complexes and their biological applications.pdf Synthesis, experimental and computational characterizations of a new quinoline derived Schiff base and its Mn(II), Ni(II) and Cu(II) complexes.pdf Synthesis, photophysical characterization, CASSCF-CASPT2 calculations and CT-DNA interaction study of amino and azido benzazole analogues.pdf Synthesis, spectroscopic (FT–IR and UV–Vis), crystallographic and theoretical studies, and a molecular docking simulation of an imatinib-like template.pdf Synthesis, spectroscopic and DFT studies of copper(I) complexes inserting the electron-donating groups into pyridine-imidazole ligands vis an acetylide linker.pdf Synthesis, structure and biological activity of zinc(II) pincer complexes with 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methoxy-1,3,5-triazine.pdf Synthesis, X-ray Crystal Structure and Antimicrobial Activity of Unexpected Trinuclear Cu(II) Complex from s-Triazine-Based Di-Compartmental Ligand via Self-Assembly .pdf Systematic study on the structures and properties of (Ag2S)n (n?=?1–8) clusters.pdf Systematical Investigation of Chain Length Effect on the Melting Point of a Series of Bifunctional Anthraquinone Derivatives via X-Ray Diffraction and Scanning Tunneling Microscopy.pdf S‐H…O and O‐H…O hydrogen bonds – comparison of dimers of thiocarboxylic and carboxylic acids.pdf Tailoring and Modifying an Organic Electron Acceptor toward the Cathode Interlayer for Highly Efficient Organic Solar Cells.pdf Tautomeric effect of guanine on stability, spectroscopic and absorbance properties in cytosine–guanine base pairs-a DFT and TD-DFT perspective.pdf Tautomeric Equilibria Revisited proton-tautomerism in solvent and the fundamentals of molecular stability prediction.pdf TDDFT study on the photophysical properties of coumarinyl chalcones and sensing mechanism of a derived fluorescent probe for hydrogen sulfide.pdf Temperature-dependent inhibition of PEG in acid copper plating-Theoretical analysis and experiment evidence.pdf Ternary 12-electron CBe3X3+ (X = H, Li, Na, Cu, Ag) clusters-planar tetracoordinate carbons and superalkali cations.pdf The (Dioximate)NiII-I2 System-Ligand Oxidation and Binding Modes of Triiodide Species.pdf The abnormal solvatochromism, high-contrast mechanochromism and internal mechanism of two AIEE-active β-diketones.pdf The adsorption of small size Pd clusters on a g-C3N4 quantum dot-DFT and TD-DFT study.pdf The Application of Multifunctional X-Doped Sumanene (X= Si, Ge, O, S and Se) for Concave–Convex Supramolecular Assembly with C60 and Their Nonlinear Optical Properties.pdf The aromatic character of the transition state structures (TSs) involved in pseudocyclic reactions of fluorinated compounds.pdf The Atomic Partial Charges Arboretum-Trying to See the Forest for the Trees.pdf The bonds and aromaticities of [NgBxOy]+ (Ng = Ar, Kr and Xe; x = 3 ～ 5, y = 5 ～ 7).pdf The Chalcogen bond-Can it be Formed by Oxygen？.pdf The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties.pdf The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media.pdf The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer.pdf The differences and cooperativity between Ge (Sn)…O tetrel bonds and X (X = F, Cl, Br, and I) …O halogen bonds.pdf The Double-Bond Elucidation for the Arsagermene with a Tricoordinate Germanium Center-A Theoretical Survey.pdf The effect of adsorption and grafting on the acidity of [(HSO3)C3C1im]+[Cl]? on the surface of (SiO2)4O2H4 clusters.pdf The effect of CF3 functional group substituent on bifunctional activation model and enantioselectivity for BINOL N-triflylphosphoramides catalyzed rearrangement reaction.pdf The effect of CO on the transformation of arsenic species-A quantum chemistry study.pdf The effect of edge termination on Li+ ion adsorption of pristine and defected graphene sheets.pdf The Effect of Paramagnetic Open-Shell Gadolinium (III) Texaphyrin on its Kinetics and Electronic Structures in Fluorescence and Phosphorescence Emission States.pdf The effect of SO2 on adsorption of element lead (Pb0) toward activated carbon in coal-fired power plants.pdf The effect of sodium chloride concentration on the mutarotation and structure of d-xylose in water-Experimental and theoretical investigation.pdf The effects of amino group meta- and para-substitution on ESIPT mechanisms of amino 2-(2’-hydroxyphenyl) benzazole derivatives.pdf The electrochemical properties and PIM1 kinase enzyme inhibition of some 2-(hydroxy phenyl amino) naphthalene-1,4-dione derivatives.pdf The facile synthesis of homoleptic phenylpyridazine iridium(III) complexes and their application in high efficiency OLEDs.pdf The facile synthesis of zoledronate functionalized hydroxyapatite amorphous hybrid nanobiomaterial and its excellent removal performance on Pb2+ and Cu2+.pdf The Fate of Dipole-Bound Anion States when Hydrated.pdf The Fe–N–C oxidase-like nanozyme used for catalytic oxidation of NOM in surface water.pdf The finding of transition-metal-doped binary superatoms-TM@Li15.pdf The formation of interstellar organic molecules-H2C3O A DFT and ELF theoretical study.pdf The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen.pdf The influence of driving force on intramolecular electron transfer-A theoretical study of subphthalocyanine-AzaBODIPY-C60 supramolecular triad.pdf The Influence of Li Atoms on Electronic and Structural Properties of Silicon Carbide Nano sheets..pdf The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study.pdf The influence on properties with different conjugated direction of phenoxazine and phenothiazine-based chromophores for organic nonlinear optical materials.pdf The interactions between polar solvents (methanol, acetonitrile, dimethylsulfoxide) and the ionic liquid 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide.pdf The Investigation of the G-quadruplex Aptamer Selectivity to Pb2+ Ion.pdf The Mechanism of Glucose-Fructose Isomerization over Aluminum-based Catalysts in Methanol Media.pdf The mechanism of negative and positive hydrogen ions production on the Ni surface.pdf The molecular structure, spectroscopic features and electronic properties of tioxolone under the external electric field.pdf The one-pot synthesis of homoleptic phenylphthalazine iridium(III) complexes and their application in high efficiency OLEDs.pdf The oxo exchange reaction mechanism of americyl(VI)-a density functional theory study.pdf The photophysical properties of three [M(phen)2dppz]2+ (M=Ru and Zn) derivatives for two-photon photodynamic therapy-Insights from theoretical investigations.pdf The role of hydration effects in 5-fluorouridine binding to SOD1-insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.pdf The Role of Hydrogen-Bond Between Piperazine and Fullerene Molecules in Stabilizing Polymer-Fullerene Solar Cell Performance.pdf The 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photoprotective mechanism of novel ultraviolet protective compounds inspired by natural sunscreens.pdf Theoretical calculation and experimental study on the interaction mechanism between TKX-50 and AP.pdf Theoretical calculation of total electron-impact ionization cross section of C6F12O.pdf Theoretical Design and Adsorption Properties of Molecularly Imprinted Polymers Obtained from Chloramphenicol and Acrylamide.pdf Theoretical Design and Experimental Study on the Gold Nanoparticles Based Colorimetric Aptasensors for Detection of Neomycin B.pdf Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator.pdf Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole.pdf Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity.pdf Theoretical Determination of Total Electron-impact Ionization Cross Sections of Dichlorodifluoromethane (R12) and Tetrafluoroethane (R134).pdf Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins.pdf Theoretical Insight into Palladium(II)–Counterion–Ligand Cooperative Regiodivergent Syntheses of Indolo[3,2-c]coumarins and Benzofuro[3,2-c]quinolinones from Diphenylethyne Derivatives.pdf Theoretical Insight into Single-Atom Catalytic Mechanism of CeO2 Supported Ag Catalyst in CO Oxidation.pdf Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes.pdf Theoretical insights into the stability of perovskite clusters by studying water adsorption on (CH3NH3)4SnI6.pdf Theoretical insights into tunable optical and electronic properties of graphene quantum dots through phosphorization.pdf Theoretical investigation into coordination and selectivity of uranyl‐unilateral benzotriazole salophens (X = O_S) for 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diethylamide.pdf Theoretical Investigation on the Structural and Spectroscopic Properties of “Cross” [Anthraquinone-Diamine_Diimine-Pt] Complexes.pdf Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe‐Xe bond.pdf Theoretical Investigations of Hydrogen Bonding Interactions of (E)-1-(1H-Benzo[d]imidazol-2-yl)-3- Phenylprop-2-en-1-one Momoners and Dimers NBO, QTAIM and NCI Study.pdf Theoretical investigations of spin‐orbit coupling and intersystem crossing in reaction carbon dioxide activated by [Re(CO)2]+.pdf Theoretical prediction of structures and inclusion properties of heteroatom-bridged pillar[n]arenes.pdf Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity.pdf Theoretical screening of high-efficiency sensitizers with D-π-A framework for DSSCs by altering promising donor group, Solar Energy.pdf Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine.pdf Theoretical studies of infrared signatures of proton‐bound amino acid dimers with homochiral and heterochiral moieties.pdf Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arrays.pdf THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18.pdf Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids.pdf Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet.pdf Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation.pdf Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug.pdf Theoretical study of hydrogen bonding in complex alcohol liquid mixtures.pdf Theoretical Study of Iron Porphyrin Nitrene-Formation Mechanism, Electronic Nature, and Intermolecular C–H Amination.pdf Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers.pdf Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole.pdf Theoretical study of T shaped phenothiazine-carbazole based organic dyes with naphthalimide as π-spacer for DSSCs.pdf Theoretical Study of Tetrel-Bonding Interactions between H3XF (X = Ge, Si) and Aromatic Ring Compounds.pdf Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides-Reactivity indices, transition structures, IGM and ELF analysis.pdf Theoretical study of the desorption of neutral and ionic alkali metal atoms from the excited Li+(H2O)n = 1‐4 and Na+(H2O)n = 1‐4 cluster models-Electronic excitation charge transfer.pdf Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions.pdf Theoretical Study of the Mechanisms of Two Copper Water Oxidation Electro-catalysts with Bipyridine Ligands..pdf Theoretical study of the relationship of border orbitals with compound inhibition efficiency model of derivatives from 2-Aminopirazine.pdf Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[n]uril (n =?8, 10)-graphene oxide heterojunction.pdf Theoretical Study on Asymmetric [2 + 2] Cycloaddition of an Alkynone with a Cyclic Enol Silyl Ether Catalyzed by a Chiral N,N′-Dioxide-Zn(II) Complex.pdf Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach.pdf Theoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ.pdf Theoretical study on desulfurization mechanisms of a coal-based model compound 2-methylthiophene during pyrolysis under inert and oxidative atmospheres.pdf Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar Cells.pdf Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor.pdf Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers.pdf Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments.pdf Theoretical study on the excited state decay properties of iron(II) polypyridine complexes substituted by bromine and chlorine.pdf Theoretical Study on the Mechanism of Aggregation Caused Quenching in Near-Infrared Thermally Activated Delayed Fluorescence Molecules-Hydrogen-Bond Effect.pdf Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids.pdf Theoretical study on the reactions originating from solid char(N)-Radical preference and possible surface N2 formation reactions.pdf Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP.pdf Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes.pdf Theoretical study on the stability of the complexes A···BX3 [A?=?CH3NH3+, NH2CHNH2+, NH2CHOH+; B?=?Sn2+, Pb2+; X?=?F?, Cl?, Br?, I?].pdf Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations.pdf Theoretically exploring the luminescence mechanism tuned by intermolecular weak interactions of a mechanochromic 9-anthryl gold(I) isocyanide complex.pdf Theory Meets Experiment for Elucidating the Structure and Stability of Non-covalent Complexes-Water-Amine Interaction as a Proof of Concept.pdf Thermal decomposition mechanisms of some amino acid ionic liquids-Molecular approach.pdf Thermal Growth of Au–Fe Heterometallic Carbonyl Clusters Containing N-Heterocyclic Carbene and Phosphine Ligands.pdf Thermal hazard analysis and initial decomposition mechanism of 5-(4-pyridyl)tetrazolate-methylene tetrazole.pdf Thermally Activated Delayed Fluorescent Properties of Ortho‐Carbazole‐Appended Triazine Compounds.pdf Thermodynamic behavior of [OMIM]-based ionic liquid and H2O systems-Experimental, model prediction and mechanism insights.pdf Thermodynamics and Kinetics of Click Reaction between Benzyl Azide and Different Alkynes by Microcalorimetry.pdf Thermophysical and molecular modelling insights into glycerol + alcohol liquid mixtures.pdf Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia.pdf Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes-Effects of chloride ligands on pre-edge features.pdf Topological Analysis of the Electron Density in the Carbonyl Complexes M(CO)8 (M = Ca, Sr, Ba).pdf Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine-the nature of N-O bond.pdf Toward an Understanding of the Formation and Desolvation of Methanol Solvate, and Structure of Methanolysis Product A Case Study of Nicosulfuron.pdf Towards cleaner wastewater treatment for special removal of cationic organic dye pollutants-A case study on application of supramolecular inclusion technology with β-cyclodextrin derivative.pdf Towards deep‐blue phosphorescence-molecular design and property prediction of iridium complexes with pyridinylphosphinate ancillary ligand.pdf Towards High-efficient Chiral Separation Using Hierarchically Porous HROP@silica-gel-sheet Composite.pdf Transition from exohedral to endohedral geometries of anionic and neutral B4Sin (n = 4–15) clusters-quantum chemical calculations.pdf Triphenylpyrazine methyl substitution to achieve deep blue AIE emitters.pdf Trishomoaromatic (B3N3Ph6)‐Dianion-Characterization and Two‐Electron Reduction.pdf tructural stability and evolution of terbium‐doped silicon clusters and influence of 4f?→?5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy.pdf Tunable benzothiadiazole-based donor–acceptor materials for two-photon excited fluorescence.pdf Tuning Near Infrared II Emitting Wavelength of Small Molecule Dyes by Single Atom Alteration.pdf Tuning Second-Order Nonlinear Optical Properties of Cross-Linked Carbon Nanotube via External Electric Field.pdf Tuning the mechanical performance efficiently of various LLM-105 based PBXs via bioinspired interfacial reinforcement of polydopamine modification.pdf Tuning the optoelectronic properties of oligothiophenes for solar cell applications by varying the number of cyano and fluoro substituents for solar cell applications-A theoretical study.pdf Tuning the Trapping of Epoxides by Endo-Functionalized Molecular Tubes in Aqueous Medium-A Computational Study.pdf Turn-on fluorescence in a stable Cd(II) metal-organic framework for highly sensitive detection of Cr3+ in water.pdf Type I photosensitizers based on phosphindole oxide for photodynamic therapy-apoptosis and autophagy induced by endoplasmic reticulum stress.pdf Ultra-high capacity hydrogen storage of B6Be2 and B8Be2 clusters.pdf Ultra-Mild One-Step Encapsulating Method as a Modular Strategy for Protecting Humidity-Susceptible Metal-Organic Frameworks Achieving Tunable Drug Release Profiles.pdf Ultrasonic and DFT studies of aliphatic amine – Cyclic ether interactions in n-hexane solvent at 303.15K.pdf Ultrathin Ag2WO4-coated P-doped g-C3N4 nanosheets with remarkable photocatalytic performance for indomethacin degradation.pdf UMA NOVA PERSPECTIVA DA CARACTERIZA??O DOS ESTADOS EXCITADOS DO áCIDO ASCóRBICO.pdf Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal-A molecular dynamics study.pdf Understanding how specific functional groups in humic acid affect the sorption mechanisms of different calcinated layered double hydroxides.pdf Understanding the effects of co-exposed facets on photocatalytic activities and fuel desulfurization performance in BiOCl singlet-crystalline sheets.pdf Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenyl nitrone in the light of molecular electron density theory.pdf Understanding the Singlet-Triplet Energy Splittings in Transition Metal Capped Carbon Chains.pdf Understanding the Stability Trend Along Light Lanthanide Complexes with an Ehtylenediamine‐Type Ligand-A Quantum Chemical Study.pdf Unexpectedly Strong Xe Binding by Host-Guest Interaction.pdf Unique Magnetic Shielding and Bonding in Pnicogen Nortricyclane Zintl Clusters.pdf Unraveling mechanisms of the uncoordinated nucleophiles-theoretical elucidations of the cleavage of bis(p-nitrophenyl) phosphate.pdf Unraveling the binding nature of hexane with quinone functionalized pillar[5]quinone-a computational study.pdf Unraveling the Complexation Mechanism of Actinide(III) and Lanthanide(III) by a New Tetradentate Phenanthroline-Derived Phosphonate Ligand.pdf Unraveling the marked differences of the phosphorescence efficiencies of blue-emitting iridium complexes with isomerized phenyltriazole ligands.pdf Unraveling the regioselectivity of odd electron halogen bond formation using electrophilicity index and chemical hardness parameters.pdf Unraveling the Structure-Dependent Radiative and Non-Radiative Decays in (CdSe)13 Clusters through First-Principles Calculations.pdf Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene.pdf Unravelling the mechanism and the origin of the selectivity of the [3?+?2] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene.pdf Unravelling the Weak Interactions in Binary Clusters of Serotonin and Amino Acid Residues.pdf Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer mechanism of new 3-hydroxy-4-pyridylisoquinoline compound.pdf Unveiling the Relationship between Energy Transfer and the Triplet Energy Level by Tuning Diarylethene within Europium(III) Complexes.pdf Uptake of formaldehyde onto doped phosphorene nanosheets-A cluster DFT study of single and Co-adsorption states.pdf Vacuum ultraviolet absorbance of alkanes-an experimental and theoretical investigation.pdf Valine adsorption on pristine and N-doped graphenes-DFT, AIM, and IGM study.pdf Vanadyl Species-Catalyzed 1,2-Oxidative Trifluoromethylation of Unactivated Olefins.pdf Variation of Energy Transfer Rates across Protein-Water Contacts with Equilibrium Structural Fluctuations of a Homodimeric Hemoglobin.pdf Versatile host materials for highly‐efficient green, red phosphorescent and white OLEDs.pdf Vibrational and Hirshfeld surface analyses, quantum chemical calculations, and molecular docking studies of coumarin derivative 3-(1-m-toluidinoethylidene)-chromane-2,4-dione and its.pdf Vibrational spectra, hydrogen bonding analysis and herbicidal activity study of mefenacet-A DFT approach.pdf VIBRATIONAL SPECTROSCOPY, REACTIVE SITE ANALYSIS AND MOLECULAR DOCKING STUDIES ON 2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE.pdf Visualization of vibrational-resolution charge transfer enhanced resonance Raman scattering spectroscopy.pdf Visualizations of Electric and Magnetic Interactions in Electronic Circular Dichroism and Raman Optical Activity.pdf Voltammetric sensing of E,E-dienestrol in fish tissue by combining a cathodically pretreated boron-doped diamond electrode and QuEChERS extraction method.pdf Water confined (H2O) n=1–10 amino acid-based ionic liquids – A DFT study on the bonding, energetics and IR spectra.pdf Water dimer isomers-interaction energies and electronic structure.pdf Water Transport through Ultrathin Nanopores with Polarised Rims.pdf Water-Soluble Chiral Y(III)–Cu(II) Metallamacrocyclic Phenylalaninehydroximate Complex.pdf WAVEFUNCTION ANALYSIS, CHARGE TRANSFER AND MOLECULAR DOCKING STUDIES ON FAMCICLOVIR AND 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