A biochar modified nickel-foam cathode with iron-foam catalyst in electro-Fenton for sulfamerazine degradation.pdf A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands.pdf A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga?doped boron phosphide nanotube.pdf A first principle photo-induced electron transfer study on a quinolin schiff base as Al3+ chemosensor using TD-DFT method.pdf A new ladder-type dichloro(2,2-dimethyl-1,3-diaminopropane) copper complex-Synthesis, structural studies and selective sensing behavior towards a ketone molecule.pdf A proton transfer compound template phenylethylamine-synthesis, a collective experimental and theoretical investigations.pdf A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs).pdf A Theoretical Research on the Impact of Pyridine Based and Fused Cyclic Based Polymer on the Properties of Donor Polymer for Organic Solar Cells.pdf CHEMICALLY CODED QUANTUM EMITTERS AND PHOTOCHEMICAL METHODS OF CREATING SAME.pdf Controllable and scalable synthesis of hollow-structured porous aromatic polymer for selective adsorption and separation of HMF from reaction mixture of fructose dehydration.pdf Cooperativity Effect of the π???π Interaction between Drug and DNA on Intercalative Binding Induced by H-bonds-A QM-QTAIM Investigation of the Curcumin???Adenine???H2O Model System.pdf Correction to-Density functional theory studies on PVDF-ionic liquid composite systems.pdf Degradation of methylparaben using BiOI-hydrogel composites activated peroxymonosulfate under visible light irradiation.pdf DFT study of guest-responsive cooperative effects-Inclusion complexation of alcohols with calix[4]pyrrole.pdf Dibenzofuran-dibenzothiophene as the secondary electron-donors for highly efficient blue thermally activated delayed fluorescence emitters.pdf Differential inhibition of GH family 11 endo-xylanase by rice xylanase inhibitor and verification by a modified yeast two-hybrid system.pdf Dissociative Photoionization of Heterocyclic Molecule-Morpholine under VUV Synchrotron Radiation.pdf Effect of Redox Active Ligands on the Electrochemical Properties of Manganese Tricarbonyl Complexes.pdf Effects of metal free side chain on the optical properties of the probe for hydrogen peroxide detecting and responsive mechanism.pdf Efficient Fenton-like Process for Organic Pollutant Degradation on Cu-doped Mesoporous Polyimide Nanocomposites.pdf Enantioselective Synthesis of Homochiral Au13 Nanoclusters and Their Chiroptical Activities.pdf Encapsulation and Controlled Release of Fragrances from Functionalized Porous Metal–Organic Frameworks.pdf End-capped group manipulation of fluorene-based small molecule acceptors for efficient organic solar cells.pdf Enhancement of Atmospheric Nucleation by Highly Oxygenated Organic Molecules-A Density Functional Theory Study.pdf Enhancement of electro-optic properties of nonlinear optical chromophores by introducing pentafluorobenzene group into the donor and π-bridge.pdf Estudio teórico y experimental de la interacción de antibióticos con ful lereno empleando métodos DFT.pdf Estudo Teórico de intera??es em complexos moleculares de CH4, N2 e CO com interesse astroquímico.pdf Evaluation of Changes in Bond Parameters in Sulfolane Under the Influence of Electron-Withdrawing Substituents.pdf Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with π-ring systems using First Principle Calculations.pdf Exploring the Reactivity of Carbene Supported Diboraanthracene Towards Dihydrogen Activation.pdf Fast adsorption of methylene blue, basic fuchsin, and malachite green by a novel sulfonic-grafted triptycene-based porous organic polymer.pdf Fluorescence Lifetime Imaging of p-tau Protein in Single Neuron with a Highly Selective Fluorescent Probe.pdf Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Phenyl-Biscarbazolyl Derivatives.pdf Hot exciton transition for organic light-emitting diodes-tailoring excited-state properties and electroluminescence performances of donor–spacer–acceptor molecules.pdf Imidazolate ionic liquids for high-capacity capture and reliable storage of iodine.pdf Insight into spin–orbital interaction using MCSCF method-A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6.pdf Investigation of the Electronic Structure of Aryl-Bridged Dinuclear U(III) and U(IV) Compounds.pdf Investigation on the intermolecular interactions in aliphatic isocyanurate liquids-revealing the importance of dispersion.pdf Luteolin cocrystals-Characterization, evaluation of solubility, oral bioavailability and theoretical calculation.pdf Mechanistic Study of Catalytic Hydride Reduction of –NO2 to –NH2 Using Isotopic Solvent and Reducer-the Real Hydrogen Source.pdf Microwave-assistant preparation of N-S co-doped hierarchical porous carbons for hydrogen adsorption.pdf Modeling of C60 pseudopotential with the different basis sets.pdf Molecular conformation, vibrational spectroscopic and NBO analysis of atenolol and atenolol-hydrochlorothiazide cocrystals.pdf Molecular design of all nitrogen pentazole‐based high energy density compounds with oxygen balance equal to zero.pdf NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs.pdf New semi-rigid triphenylamine donor moiety for D-π-A sensitizer-Theoretical and experimental investigations for DSSCs.pdf Novel hapten design, antibody recognition mechanism study, and a highly sensitive immunoassay for diethylstilbestrol in shrimp.pdf On Sulfur Reduction Mechanism in Li-S Cells. Formation of Li2S8.pdf Optical Stability of 1,1′-Binaphthyl Derivatives.pdf Ozonation of the 5-fluorouracil anticancer drug and its prodrug capecitabine-Reaction kinetics, oxidation mechanisms, and residual toxicity.pdf Polymethine Thiopyrylium Fluorophores with Absorption beyond 1000 nm for Biological Imaging in the Second Near-infrared Sub-window.pdf Prediction of Oscillator Strength and Transition Dipole Moments with Nuclear Ensemble Approach for Thermally Activated Delayed Fluorescence Emitters.pdf Probing the structures, electronic and bonding properties of multidecker lanthanides-Neutral and anionic Lnn(COT)m (Ln = Ce, Nd, Eu, Ho and Yb; n, m = 1, 2) complexes.pdf Production of a specific monoclonal antibody and a sensitive immunoassay for the detection of diphacinone in biological samples.pdf Protonation of Verkade Bases-A Theoretical Study.pdf Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations-cation–π or cation–lone pair?.pdf Realizing 22.5% External Quantum Efficiency for Solution‐Processed Thermally Activated Delayed‐Fluorescence OLEDs with Red Emission at 622 nm via a Synergistic Strategy.pdf Shedding Light on the Hydrolysis Mechanism of cis, trans?[Ru(dmso)4Cl2] Complexes and Their Interactions with DNA - A Computational Perspective.pdf showtree.bat Solvent effects on the geometry, electronic structure, and bonding style of Zn(N5)2-A theoretical study.pdf Stoichiometry-controlled secondary structure transition of amyloid-derived supramolecular dipeptide co-assemblies.pdf Structural distortions of fullerene C60n (n?=?0 to ?6) by first principle density functional theory.pdf Substrate Oxidation Prompted by Solvent Dissociation-The Role of Peroxo-Vanadate and Ag-π Interaction.pdf Superalkali–Superhalogen Complexes as Versatile Materials for Hydrogen Storage-A Theoretical Study.pdf Synthesis of novel nonlinear optical chromophores with enhanced electro-optic activity by introducing suitable isolation groups into the donor and bridge.pdf The interaction of 5-fluorouracil with graphene in presence of external electric field-a theoretical investigation.pdf The novel excited state intramolecular proton transfer breaked by intermolecular hydrogen bonds in HOF system.pdf The role of crystal lattice free volume in nitramine detonation.pdf Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital???paracetamol???H2O complex.pdf Theoretical insight into the role of pyridinic nitrogen on the catalytic activity of boron-doped graphene towards oxygen reduction reaction.pdf Theoretical insights into stabilization of silicon and silicon-carbon mixed oxides-A mechanistic study.pdf Theoretical insights of the electronic structures, conductivity, and aromaticiy of graphyne and Si-doped graphynes.pdf Theoretical Investigation on the Terahertz Vibrational Spectroscopy of Amino acid Crystal.pdf Theoretical investigations of the realization of sky-blue to blue TADF Materials via CH-N and H-CN substitution at the Diphenylsulphone acceptor.pdf Theoretical studies of structural, electronic, and magnetic properties for small V2Fn0,? (2?≤?n?≤?7) clusters using first-principles calculations.pdf Theoretical Study of NO Linkage Isomers in a Rhenacarborane Nitrosyl Complex.pdf Theoretical study on ionic liquids based on DBUH+-Molecular engineering and hydrogen bond evaluation.pdf Theoretical study on the formation mechanisms, dynamics and the effective catalysis of the nitrophenols.pdf Thermodynamic, DFT and Molecular dynamics studies of intermolecular interactions between 2-methoxyaniline and N- substituted amide mixtures.pdf Two-Photon Induced Fluorescence of ICT dimethylamino-substituted-halogenated heterocyclic chalcones.txt Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates.pdf Visible Light-Activated Biocompatible Photo-CORM for CO-release with Colorimetric and Fluorometric Dual Turn-On Response.pdf 箭推法视角下对卤素含氧酸根歧化反应的思考.pdf (Isocyano Group π‐Hole)···[dz2‐MII] Interactions at (Isocyanide)[MII] Complexes, where Positively Charged Metal Centers (d8M = Pt, Pd) Act as Nucleophiles.pdf 1,3,5-Triiodo-2,4,6-trinitrobenzene (TITNB) from benzene-Balancing performance and high thermal stability of functional energetic materials.pdf 13C NMR Shifts as an Indicator of U–C Bond Covalency in Uranium(VI) Acetylide Complexes-An Experimental and Computational Study.pdf A 3,2-Hydroxypyridinone-based Decorporation Agent that Removes Uranium from Bones In Vivo.pdf A combination of FTIR and DFT methods to study the structure and interaction properties of TSILs and DMSO mixtures.pdf A combination of FTIR and DFT to study the structure and interaction properties of TSILs and water mixture.pdf A combined experimental and theoretical study on gas adsorption performance of amine and amide porous polymers.pdf A Combined Experimental and Theoretical Study on High Pressure Methane Solubility in Natural Deep Eutectic Solvents.pdf A combined MD-QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles.pdf A Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated Molecules.pdf A comparative study of CunX (X=Sc, Y; n=1-10) clusters based on structures, electronic and aromatic properties.pdf A Comparative Study of S···π Chalcogen Bonds between SF2 or SFH and C?C Multiple Bonds.pdf A Comparison of NH 5 2+ and CH 5 + Ions and Deuterated Variants of NHxD (5? x) 2+ Real or Artefactual Rotation?.pdf A comprehensive DFT study on sensing abilities of cyclic oligothiophenes (nCT).pdf A computational investigation on core‐expanded subphthalocyanines.pdf A computational study of the effects of axial halogen substitutions of boron subphthalocyanines on their electronic spectra in solution and in the solid state.pdf A Computational Study on the 4‐Dimethylaminopyridine (DMAP)‐Catalyzed Regioselective [2+4] Cyclization of Allenic Ester with Cyclic Ketimine.pdf A Computational Study on the Hydride Transfer Mechanism between Nicotinamide and Menadione.pdf A computational study on the tunability of woven covalent organic frameworks for photocatalysis.pdf A coumarin-based near-infrared fluorescent probe with a large stokes shift for the sequential recognition of Ni2+ and CN?-Performance research and quantum calculation.pdf A de novo strategy for predictive crystal engineering to tune excitonic coupling.pdf A DFT Analysis on Antioxidant and Antiradical Activities from Anthraquinones Isolated from the Cameroonian Flora.pdf A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of.pdf A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine.pdf A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium.pdf A DFT study on graphene‐based surface‐enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold-graphene.pdf A DFT Study on Modulation of Antiaromatic and Open‐Shell Character of Dibenzo[a,f]pentalene by Employing Three Strategies-Additional Benzoannulation, BN_CC Isosterism and Substitution.pdf A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol-water.pdf A DFT-TDDFT Investigation on Structure–Photophysical Properties Relationship of Phenothiazine Derivatives with Substitutions on C-3_N-10 Sites.pdf A dynamical model for the generation of H2 in microhydrated Al clusters.pdf A fast and specific fluorescent probe for thioredoxin reductase that works via disulphide bond cleavage.pdf A greener catalyst for hydroboration of imines—external electric field modify the reaction mechanism.pdf A joint experimental and theoretical Raman study on the interactions of pyridine adsorbed on chemically pure Ag18 clusters.pdf A joint MD-QM study on the possibility of alkaloids detection by cucurbiturils and graphene oxide-cucurbituril composites.pdf A Large Family of Synthetic Two-Dimensional Metal Hydrides.pdf A large Stokes shift, sequential, colorimetric fluorescent probe for sensing Cu2+_S2- and its applications.pdf A mechanistic investigation into N-heterocyclic carbene (NHC) catalyzed umpolung of ketones and benzonitriles.pdf A Microwave Spectroscopic and ab initio Study of Keto-enol Tautomerism and Isomerism in the Cyclohexanone-Water Complex.pdf A modern approach for the sensing of aqueous Al(III) ion by Ni(II) Salen‐type Schiff base complexes.pdf A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+.pdf A mononuclear cobalt(II) salophen-type complex.pdf A multicomponent synthesis of stereodefined olefins via nickel catalysis and single electron-triplet energy transfer.pdf A multifunctional bipolar host material based on phenanthroimidazole for efficient green and red PhOLEDs with low turn-on voltage.pdf A new insight into the role of coal adsorbed water in low-temperature oxidation-Enhanced·OH radical generation.pdf A new interpretation of the ESIPT mechanism of 2-(benzimidazol-2-yl)-3-hydroxychromone derivatives.pdf A new look on the electric spark sensitivity of nitramines.pdf A new method to analyze and understand molecular linear and nonlinear optical responses via Field-Induced Functions. A straightforward alternative to Sum-Over-States (SOS) analysis.pdf A new strategy to generate Super and Hyper Acids with simple organic molecules exploiting σ-hole interaction.pdf A nonlinear optical switch induced by an external electric field-inorganic alkaline–earth alkalide.pdf A Novel Electrochemical Sensor Based on Silsesquioxane-Nickel (II) Phthalocyanine for the Determination of Sulfanilamide in Clinical and Drug Samples.pdf A Probe into Underlying Factors Affecting Utrafast Charge Transfer at Donor-IDIC Interface of All-Small-Molecule Nonfullerene Organic Solar Cells.pdf A pyrocarbonate intermediate for CO2 activation and selective conversion in bifunctional metal-organic frameworks.pdf A QTAIM and DFT study of the dizinc bond in non-symmetric [CpZn2Ln] complexes.pdf A quantitative description of photoluminescence efficiency of a carbazole-based thermally activated delayed fluorescence emitter.pdf A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases.pdf A Quantum Mechanism Study of the C-C Bond Cleavage to Predict the Bio-Catalytic Polyethylene Degradation.pdf A Search for X-ray Crystallographic Evidence of n→πx Interactions in a Series of Substituted 2-(Dimethylamino)biphenyl-2’-carboxaldehydes.pdf A sensitive sensing platform for acetaminophen based on palladium and multi-walled carbon nanotube composites and electrochemical detection mechanism.pdf A theoretical exploration on why the replacement of hexyl group by alkoxycarbonyl in P3HT could greatly improve the performance of non-fullerene organic solar cell.pdf A theoretical insight into several common anion recognitions based on double‐dentate hydrogen bond and anion‐π coexistence.pdf A theoretical insight into the role of counter anions and their interactions in nitropentaamminecobalt(III) toward linkage isomerism‐induced photochemical motion.pdf A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(β-diketonato)iron(III) complexes.pdf A theoretical investigation on the selective extraction of Cu(II) from Ni(II) by 2-aminomethylpyridine derivatives-A DFT study.pdf A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes.pdf A Theoretical Spectroscopic Study on the Au, Ag, Au-Ag, and Ag-Au Nanosurfaces and Their Cytosine-Nanosurface Complexes.pdf A theoretical study on cage-like clusters (C12eTi6 and C12eTi62+) for dihydrogen storage.pdf A Theoretical Study on Divalent Heavier Group 14 Complexes as Promising Donor Ligands for Building Uranium–Metal Bonds.pdf A Theoretical Study on Lidocaine Solubility in Deep Eutectic Solvents.pdf A theoretical survey of the ability of nanocarbon layers to deliver anti-cancer drug temozolomide to the target cancer cells.pdf Ab initio calculations and Reduced Density Gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate.pdf Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm.pdf Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane.pdf Accessibility of Uranyl–Plutonium Complex Supported by a Polypyrrolic Macrocycle-An Implication for Experimental Synthesis.pdf Account of chemical bonding and enhanced reactivity of vanadium-doped rhodium clusters toward C–H activation-a DFT investigation.pdf Accurate Prediction for Dynamic Hybrid Local and Charge Transfer Excited States From Optimally-Tuned Range-Separated Density Functionals.pdf Achieving excellent electro-optic activity of chromophores by introducing a stronger electron donor and modifying the π-bridge.pdf Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride.pdf Adiabatic Deprotonation as an Important Competing Pathway to ESIPT in Photoacidic 2-Phenylphenols..pdf Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption-a theoretical investigation.pdf Adsorption mechanism of As(III) on polytetrafluoroethylene particles of different sizes.pdf Adsorption of actinide ion complexes on C60O-An all-electron ZORA-DFT-D3 study.pdf Adsorption of Biomass-Derived Products on MoO3-Hydrogen Bonding Interactions under the Spotlight.pdf Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes-A comparative DFT study.pdf Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40-A density functional theory investigation.pdf All-Optical Poling and Two-Photon Absorption in Heterocyclic Azo Dyes with Different Side Groups.pdf Aluminum cluster for CO and O2 adsorption.pdf Amides as models to study the hydration of proteins and peptides — Spectroscopic and theoretical approach on hydration in various temperatures.pdf Amino-tetrazole functionalized fused triazolo-triazine and tetrazolo-triazine energetic materials.pdf Aminonitro Groups Surrounding a Fused Pyrazolo-triazine Ring-A Superior Thermally Stable and Insensitive Energetic Material.pdf Ammonium Fluoride-induced Stabilization for Anion Attachment Mass Spectrometry-Facilitating the Pseudotargeted Profiling of Bile Acids Submetabolome.pdf Amorphous agomelatine stabilization in the presence of pyrogenic silica-Molecular mobility and intermolecular interaction studies.pdf Amoxicillin on polyglutamic acid composite three-dimensional graphene modified electrode-reaction mechanism of amoxicillin insights by computational simulations.pdf An ab initio study and the corresponded instructing improvement of the multicomponent reaction consisted of acetone, aniline and 4-hydrocoumarine.pdf An Easy Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency.pdf An experimental and theoretical investigation of the physicochemical properties on choline chloride – Lactic acid based natural deep eutectic solvent (NADES).pdf An experimental and theoretical study on 2-hydroxyethylammonium acetate ionic liquid.pdf An ideal platform of light-emitting materials from phenothiazine-facile preparation, tunable red-NIR fluorescence.pdf An Insight into Intramolecular Blue-shifting C-H· · · π Hydrogen Bonds in 1,3-Hexadien-5-yne and its Halogen-substituted Derivatives.pdf An Updated Strategy for Designing Non-Fullerene Acceptors by the Lowest Singlet and Triplet States Excitation.pdf Analysis of Pseudo Jahn–Teller Distortion Based on Natural Bond Orbital Theory-Case Study for Silicene.pdf Analyzing of some druggable properties of hydrazono-pyridazinones.pdf Anion-binding properties of π-electron deficient cavity in tetraoxacalix[2]arene[2]triazine by a computational study.pdf Anion-π complexes of halides with p-benzoquinones-structures, thermodynamics and criteria of charge transfer to electron transfer transition.pdf Antimicrobial activities of self-assembled copper(II), nickel(II), and cobalt(III) complexes combined with crystallographic, spectroscopic, DFT calculations and Hirshfeld surfaces analysis.pdf Antioxidant and spectral properties of chalcones and analogous aurones-Theoretical insights.pdf Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cells.pdf Are solvent effects important for intramolecular C—H···O? hydrogen bonding interactions?.pdf Aromatic Motifs Dictate Nanohelix Handedness of Tripeptides.pdf Aromaticity Analysis of Fused Heterometallacycles Containing M-M(M=Cr, Mo and W) Quintuple Bond.pdf Aromaticity of Hückel and M?bius Topologies involved in Conformation Conversion of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0)-Refined Evidences from Multiple Visual Criteria.pdf Aromaticity‐promoted C‐F Bond Activation in Rhodium Complex-A Facile Tautomerization.pdf Aryl modification of diketopyrrolopyrrole-based quaternary ammonium salts and their applications in copper electrodeposition.pdf Assembly of Tetrazolylfuroxan Organic Salts-Multipurpose Green Energetic Materials with Exceptionally High Enthalpies of Formation and Excellent Detonation Performance.pdf Assessing the Performance of Cobalt-Phthalocyanine Nanoflakes as Molecular Catalysts for Li-Promoted Oxalate Formation in Li-CO2-Oxalate Batteries.pdf Assessment of Electronic Transitions Involving Intermolecular Charge Transfer in Complexes Formed by Fullerenes and Donor-Acceptor Nanohoops.pdf Atomic and Electronic Properties of a 155 H2S Cluster under Pressure.pdf Atomic Charges in Describing Properties of Aromatic Molecules.pdf Atomic pseudopotentials for reproducing π‐orbital electron behavior in sp2 carbon atoms.pdf B10M2 (M=Rh, Ir)-Finally a stable boron-based icosahedral cluster.pdf B12@Mg20B12-A Stable Molecular Pentakis Dodecahedron.pdf B3Si12-A hexagonal prism with three short BB single bonds at the center coordinated by a Si12 cage and reinforced by aromaticity.pdf Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells.pdf Baird’s Rule in Substituted Fulvene Derivatives-An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity.pdf Behaviors and interactions of H2 absorption to CuRn+.pdf Bicolor switching mechanism of multifunctional light-emitting molecular material in solid phase.pdf Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides.pdf Bimetallic Complexes-The Fundamental Aspects of Metalmetal Interactions, Ligand Sterics and Application.pdf Binding Affinity of Pyridines with AmIII-CmIII Elucidated by Density Functional Theory Calculations.pdf Binuclear Heterometallic Bonding between a First Row Transition Metal and a Second Row Transition Metal-The Cyclopentadienyliron Molybdenum Carbonyls Cp2FeMo(CO)n (n = 6, 5, 4, 3, 2).pdf Biochar-induced Fe(III) reduction for persulfate activation in sulfamethoxazole degradation.pdf Biosynthesis of Grandione An Example of Tandem Hetero Diels-Alder_Retro-Claisen Rearrangement Reaction?.pdf Bis-pyrazolyl-s-triazine Ni(II) pincer complexes as selective gram positive antibacterial agents; synthesis, structural and antimicrobial studies.pdf Blue wine, a color obtained with synthetic blue dye addition-two case studies.pdf Bond orders of the diatomic molecules.pdf Bond stretch isomerism in Be32? driven by the Renner–Teller effect.pdf Bonding of Two 8‐Electron Superatom Clusters.pdf Bowl-shaped Carbon Nanobelts Showing Size-dependent Properties and Selective Encapsulation of C70.pdf Broad-Range Spectral Analysis for Chiral Metal Coordination Compounds-(Chiro)optical Superspectrum of Cobalt(II) Complexes.pdf Bromine Substituent Position Triggered Halogen versus Hydrogen Bond in 2D Self-Assembly of Fluorenone Derivatives.pdf C70 Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules-A Theoretical study.pdf CAl3X (X=B_Al_Ga_In_Tl) with 16 valence electrons-Can planar tetracoordinate carbon be stable?.pdf Calcium-Ion Batteries-Identifying Ideal Electrolytes for Next Generation Energy Storage Using Computational Analysis.pdf Calculations of NO Reduction with CO over a Cu1-PMA Single–Atom Catalyst-A Study of Surface Oxygen Species, Active Sites, and Reaction Mechanism.pdf Can Synthetic All‐Metal Cluster Compound Support Multifold (π and σ) Aromaticity and d‐Orbital Aromaticity?.pdf Capturing methanol and dimethoxymethane gases with ionic liquids.pdf Capturing volatile ester compounds from gas mixture with ionic liquids.pdf Carbon rings decorated with group 14 elements-new aromatic clusters containing planar tetracoordinate carbon.pdf Carbonyl-based polyimide and polyquinoneimide for potassium-ion batteries.pdf Catalytic Mechanism for 2,3-Dihydroxybiphenyl Ring-Cleavage by Non-Heme Extradiol Dioxygenases Bphc-Insights from QM-MM Analysis.pdf Cd(II) enhanced fluorescence and Zn(II) quenched fluorescence with phenylenevinylene terpyridine-A theoretical investigation.pdf CH3NH3 Formed by Electron Injection at Heterojunction Inducing Peculiar Properties of CH3NH3PbI3 Material.pdf Chalcogen stabilized trimetallic clusters-synthesis, structures, and bonding of [(Cp-M)3(E)6+m(BH)n].pdf Chalcogen?substitution modulated supramolecular chirality and gas sensing properties in perylenediimides.pdf Charge Transfer and Delocalization in Ladder-Type Fused Bithiophene Imide Oligomers.pdf Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study.pdf Chemical Bonding in Transition Metal Nitride Os3N3+ Cluster-6π Inorganic Benzene and δ2δ1δ1 Aromaticity.pdf Chemical Kinetics of H-Atom Abstraction from Ethanol by H?2-Implication for Combustion Modeling.pdf Chirality-Activated Mechanoluminescence from Aggregation-Induced Emission Enantiomers with High Contrast Mechanochromism and Force-Induced Delayed Fluorescence.pdf Chromate(VI)-induced homogeneous oxidation and photolysis of aqueous tetracycline-Kinetics and mechanism.pdf Citrinin Monomer and Dimer Derivatives with Antibacterial and Cytotoxic Activities Isolated from the Deep Sea-Derived Fungus Penicillium citrinum NLG-S01-P1.pdf Clean and Efficient Transformation of CO2 to Isocyanic Acid-The Important Role of Triatomic Cation ScNH+.pdf Cluster-π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene-The Distinctive Ag7+[C2H2].pdf Coinage metal complexes of N‐heterocyclic carbene bearing nitrile functionalization-Synthesis and photophysical properties.pdf Colorimetric fluorescence probe detecting Hg2+ and OCl– based on intramolecular charge transfer and excited-state intramolecular proton transfer mechanisms.pdf Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment.pdf Comparative studies on the effect of CB[8] on the charge transfer interaction.pdf Comparative study of the chemiluminescence of coelenterazine, coelenterazine-e and Cypridina luciferin with an experimental and theoretical approach.pdf Comparison of halide donators based on pi···M (M?=?Cu, Ag, Au), pi···H and pi···halogen bonds.pdf Comparison of third-order nonlinear optical properties of benzothiazolium salt and neutral benzothiazole derivative-Broadband absorption response and transient dynamic analysis.pdf Competitive adsorption on single-atom catalysts-Mechanistic insights into the aerobic oxidation of alcohols over CoNC.pdf Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules.pdf Complejos de inclusión molecular de clordecona y 1-yodoclordecona con ciclodextrinas naturales. Descripción cuántica de los procesos de asociación.pdf Complete reaction mechanisms of mercury binding on petroleum coke and brominated petroleum coke.pdf Complexation of luteolin with lead (II)-Spectroscopy characterization and theoretical researches.pdf Complexes of damirone A-C, batzelline A-D, makaluvamine O and makaluvone with guanidinium and magnesium cations-a theoretical study.pdf Complexes of Diiodine with Heteroaromatic N-oxides-Effects of Halogen-Bond Acceptors in Halogen Bonding.pdf Computational and spectroscopic investigations on boronic acid based fluorescent carbohydrate sensor in aqueous solution at physiological pH 7.5.pdf Computational design of species with the ultrashort Be-Be distances using planar hexacoordinate carbon structures as the templates.pdf Computational evaluation of the reactivity and pharmaceutical potential of an organic amine-A DFT, molecular dynamics simulations and molecular docking approach.pdf Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds.pdf Computational investigations of intermolecular interactions between electron-accepting bromo- and iodo-pentafluorobenzene and electron-donating furan and thiophene.pdf Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena.pdf Computational study of new 1,2,3-triazole derivative of lithocholic acid.pdf Computational study of structural, vibrational and electronic properties of the highly symmetric molecules M4S6 (M?=?P, As, Sb, Bi).pdf Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide, an antioxidant compound from garlic.pdf Confinement Effects in Protonation Reactions Catalyzed by Zeolites with Large Void Structures.pdf Conformational landscape and inertial defect of methoxyphenol isomers studied by mm-wave spectroscopy and quantum chemistry calculations.pdf Conformational landscape of the weakly bound difluoromethane–1,1-difluoroethane dimer explored by rotational spectroscopy and quantum chemical calculations.pdf Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches.pdf Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide.pdf Construct 3D Pd@MoS2-conjugated polypyrrole framworks Heterojunction with unprecedented photocatalytic activity for Tsuji-Trost reaction under visible light.pdf Constructing organic superacid from superhalogen is a rational route as verified by DFT calculations.pdf Constructing soft-conjugated materials from small molecules to polymers-a theoretical study.pdf Control of the dual emission from a thermally activated delayed fluorescence emitter containing phenothiazine units in organic light-emitting diodes.pdf Coordination mode engineering in stacked-nanosheet metal–organic frameworks to enhance catalytic reactivity and structural robustness.pdf Coordination of Eu(III) with 1,10-Phenanthroline-2,9-dicarboxamide Derivatives-A Combined Study by MS, TRLIF, and DFT.pdf Copper(I)-catalyzed asymmetric aza Diels–Alder reactions of azoalkenes toward fulvenes-a molecular electron density theory study.pdf Correlation between the partially charge-transfer and covalent nature of halogen bonding with the THz and IR spectral changes.pdf Correlations of NHN hydrogen bond energy with geometry and 1H NMR chemical shift difference of NH protons for aniline complexes.pdf Critical assessment of charge transfer estimates in non-covalent graphene doping.pdf Crystal Structure Characterization, Independent Gradient Model Analysis, and Gas‐Phase‐Mediated Transformation of Nicosulfuron DMF Solvate and Hydrate.pdf Crystallization-Induced Red Phosphorescence and Grinding-Induced Blue-Shifted Emission of a Benzobis(1,2,5-thiadiazole)–Thiophene Conjugate.pdf Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1,5‐benzodiazepin‐2‐ones derivatives.pdf Crystallographic and Theoretical Investigations of Er2@C2n (2n = 82, 84, 86)-Indication of Distance‐Dependent Metal‐Metal Bonding Nature.pdf Crystallographic, spectroscopic and theoretical investigations on Ni(II) complexes of a tridentate NNS donor thiosemicarbazone.pdf Cu2O modified g-C3N4 as an effective catalyst for the synthesis of propargylamines-experimental, quantum mechanical mechanistic and kinetic study.pdf Customization of molecular structure to modulate the crystal packing style of energetic materials.pdf C―H···O hydrogen bonding interactions for sterically hindered phenols and their phenoxyl radicals.pdf D-A-π-A based organic dyes for efficient DSSCs-A theoretical study on the role of π-spacer.pdf Deciphering the Impact of Surface Defects and Functionalization on the Binding Strength and Electronic Properties of Graphene-Polypyrrole Nanocomposites-A First-Principles Approach.pdf Deciphering the nature of interactions in nandrolone-testosterone encapsulated cucurbituril complexes-a computational study.pdf Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers-QTAIM, NCI, and DFT Approach.pdf Deep‐Red_Near‐Infrared Electroluminescence from Single‐Component Charge‐Transfer Complex via Thermally Activated Delayed Fluorescence Channel.pdf Degradation kinetics, byproducts formation and estimated toxicity of metronidazole (MNZ) during chlor(am)ination.pdf Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model.pdf Density functional theory analysis for the limitations of fluoranthene-fused imide based small molecule acceptor materials in photovoltaic performance.pdf Density functional theory studies on a non-covalent interaction system-hydrogen-bonded dimers of zoledronate.pdf Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug.pdf Derivatives of Cyanonaphthyl-Substituted Phenanthroimidazole as Blue Emitters for Nondoped Organic Light-Emitting Diodes.pdf Design and synthesis of stable cuprous complexes bearing P∧N-type ligands for vapor-deposited organic light-emitting device.pdf Design of Apolar Chitosan-type Adsorbent for Removal of Cu(II) and Pb(II)-An Experimental and DFT Viewpoint of the Complexation Process.pdf Design of Arginine Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicle for Active Pharmaceutical Ingredient.pdf Design of Energetic Materials Based on Asymmetric Oxadiazole.pdf Design of Zero Oxygen Balance Energetic Materials on a Ba-sis of Diels-Alder Chemistry.pdf Design, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole_oxazole moiety.pdf Design, two-directional synthesis, DFT study of new pyrimido[5,4-d]pyrimidine-2,8-dione derivatives.pdf DFT and QTAIM based investigation on the structure and antioxidant behavior of lichen substances Atranorin, Evernic acid and Diffractaic acid.pdf DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells.pdf DFT characterization of the mechanism for Staudinger_Aza-Wittig tandem organocatalysis.pdf DFT studies of the electron density distribution and donor-acceptor interactions in water-soluble aminohydroximate metallamacrocyclic CaII and YIII complexes.pdf DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)2(pic) Complexes.pdf DFT study of adenine–cytosine mismatch in quaternary systems involving DNA bases.pdf DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots.pdf DFT-TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications.pdf Dicyanamide-interlaced assembly of Zn(II)-Schiff-base complexes derived from salicylaldimino type compartmental ligands.pdf Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions.pdf Dimeric conformation sensitive electronic excited states of tetracene congeners and their unconventional non-fluorescent behaviour.pdf Dinitrogen Fixation and Reduction by Ta3N3H0,1? Cluster Anions at Room Temperature-Hydrogen-Assisted Enhancement of Reactivity.pdf Dinuclear Cu(I) and Ag(I) pyrazolates supported with tertiary phosphines-Synthesis, structures and photophysical properties.pdf Dinuclear Metal-Mediated Guanine–Uracil Base Pairs-Theoretical Studies of GUM22+ (M?=?Cu, Ag, and Au) Ions.pdf Diphosphazane-monoxide and Phosphine-sulfonate Palladium Catalyzed Ethylene Copolymerization with Polar Monomers-A Computational Study.pdf Dipole-Dipole Interaction Tuning the Photoluminescence of Silicon Quantum dots in Water Vapor Environment.pdf Diradical Anion of Potassium Aggregate-Reduction of Dimer Boroxide Complex.pdf Direct Access to IMesF and IMesF2 by Electrophilic Fluorination of Abnormal N-Heterocyclic Carbenes.pdf Directional Affinity of a Spherical Gold Nanoparticle for the Adsorption of DNA Bases.pdf Dissociative ionization dynamics of dielectric gas C3F7CN.pdf Dithiolation of [70]Fullerene with Aliphatic Primary Thiols in the Presence of n-Butylamine via Aerobic Oxidation Reaction.pdf Dithiothreitol-assisted Polysulfide Reduction in the Interlayer of Lithium-Sulfur Batteries-A First-Principles Study.pdf DL-3-Aminoisobutyric acid-vibrational, NBO and AIM analysis of N–H?O bonded-zwitterionic dimer model.pdf Does Aromaticity Account for an Enhanced Thermodynamic Stability-The Case of Monosubstituted Azaborines and the Stereoelectronic Chameleonism of NH2 group.pdf Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells?.pdf Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations-An electronic structure analysis.pdf Drug-DNA interaction, A joint DFT-D3MD study on the Safranal as an anticancer and DNA nanostructure model.pdf Dual Aromaticity in Both the T0 and S1 States-Osmapyridinium with Phosphonium Substituents.pdf Dual metal-free polymer reactive sites for the efficient degradation of diclofenac by visible light-driven oxygen reduction to superoxide radical and hydrogen peroxide.pdf Dynamical fluxionality, multiplicity of structural forms, and electronic properties of B3Si11 cluster-anion photoelectron spectroscopy and theoretical calculations.pdf Effect of (Super)alkali Doping on the Electronic and Second-order Nonlinear Optical Properties of Graphitic C3N4.pdf Effect of CO2 in flue gas on arsenic adsorption over carbonaceous surface.pdf Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers-A computational study.pdf Effect of external electric field on C–X ··· π halogen bonds.pdf Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane-A time dependent density functional theory.pdf Effect of intermolecular interaction on excited-state properties of thermally activated delayed fluorescence molecules in solid phase_A QM-MM study.pdf Effect of Ligands on the Lewis Acidity of the Metal and the Binding of N‐Bases to Iridium Pincer Complexes.pdf Effect of natural organic matter model compounds on the structure memory effect of different layered double hydroxides.pdf Effect of reduced sulfur group on the formation of CX3R-type disinfection by-products during chlor(am)ination of reduced sulfur compounds.pdf Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F?H─F Organofluorine Hydrogen Bonds.pdf Effects of Intramolecular and Intermolecular Interactions on Excited State Properties of Two Isomeric Cu Complexes with AIE and TADF Mechanisms in Solid Phase-A QM-MM study.pdf Effects of Li doping and B3N3 substitution on the static first hyperpolarizabilities of biphenylene nanosheets-A computational and comparative study.pdf Effects of NO2 Addition on the NH3-SCR Over Small-Pore Cu-SSZ-13 Zeolites With Varying Cu Loading.pdf Effects of noncovalent interactions on the impact sensitivity of HNS-based cocrystals-A DFT study.pdf Effects of Ortho-linkages on the Molecular Stability of Organic Light-Emitting Diode Materials.pdf Efficient electroluminescent hybridized local and charge-transfer host materials with small singlet–triplet splitting to enhance exciton utilization efficiency-excited state transition configuration.pdf Efficient remediation of 2,4-dichlorophenol from aqueous solution using β-cyclodextrin-based submicron polymeric particles.pdf Electrochemiluminescence sensor based on upconversion nanoparticles and oligoaniline-crosslinked gold nanoparticles imprinting recognition sites for the determination of dopamine.pdf Electron Transfer and Intersystem Crossing Triggered Fluorescence Quenching Detection of Mercury Ion.pdf Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters.pdf Electronic and Optical Properties of Ultrasmall ABX3 (A = Cs, CH3NH3_B = Ge, Pb, Sn, Ca, Sr_X = Cl, Br, I) Perovskite Quantum Dots.pdf Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η 5-C5H5)M (M = V, Cr)-Investigation with time-dependent density functional theory.pdf Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol.pdf Electronic structure in the transition metal block and its implications for light harvesting.pdf Electronic structure in the transition metal block and its implications for light harvesting.pdf.docx Ellagitannin derivatives and some conjugated metabolites-aqueous-DMSO proton affinities and acidity constants.pdf Elucidating the origin of selectivity of [3?+?2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT.pdf Elucidation of key factors in nickel-diphosphines catalyzed isomerization of 2-methyl-3-butenenitrile.pdf Emissions and the application of a series of twisted fluorophores with intramolecular weak hydrogen bonds.pdf Energy Transfer Pathways and Triplet Lifetime Manipulation in a Zinc Porphyrin - F8BT Hybrid Polymer.pdf Enhanced Adsorption of SO2 Molecule on Al- and Si-Doped Pyridinic Nitrogen Doped Graphen.pdf Enhanced Intramolecular Charge Transfer of Organic Dyes Containing Hydantoin Donor-A DFT Study.pdf Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge.pdf Enhanced Zintl anions by carbon doping in Al‐Na clusters and new magic structure Al6Na4C.pdf Enhancement of intramolecular charge transfer strength in diphenylamine substituted symmetric 1,3,4-oxadiazole derivatives.pdf Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T?=?Si, Ge, Sn).pdf Enhancing the interaction between CO and single layer black phosphorous via transition metals impurities and external electric field-a theoretical study.pdf Enthalpies of formation of diamantanes in the gas and crystalline phase-comparison of theory and experiment.pdf Ethene Protonation Over Silica-Grafted Metal (Cr, Mo, and W) Oxide Catalysts-A Comparative Nanocluster Modeling Study.pdf Evaluating Computational and Structural Approaches to Predict Transformation Products of Polycyclic Aromatic Hydrocarbons.pdf Excellent benzocoumarin-based ratiometric two-photon fluorescent probe for H2O2 detection.pdf Excited state intramolecular proton transfer (ESIPT) luminescence mechanism for 4-N,N-diethylamino-3-hydroxyflavone in propylene carbonate, acetonitrile and the mixed solvents.pdf Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal–Carbon Bonds in Cyclopentadienyl Iridium Complexes.pdf exo-endo Selectivity Control in Diels–Alder Reactions of Geminal Bis(silyl) Dienes-Theoretical and Experimental Studies.pdf Experimental and molecular modeling study of a novel arylsulfonamide chalcone.pdf Experimental and quantum chemical study on nano-Copper immobilized on magnetic graphitic carbon nitride core shell particles; A reusable heterogeneous catalyst toward reduction of nitro arenes.pdf Experimental and Theoretical Comparison of Transition-Metal and Actinide Tetravalent Schiff Base Coordination Complexes.pdf Experimental and theoretical investigation on photodegradation mechanisms of naproxen and its photoproducts.pdf Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent.pdf Experimental and theoretical investigations of cyclometalated ruthenium(II) complex containing CCC-pincer and anti-inflammatory drugs as ligands.pdf Experimental and theoretical studies of Palladium(II) and Platinum(II) complexes derived from di-(2-pyridyl)methyl-N,N’-dibenzyldithiocarbamate.pdf Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution.pdf Experimental and theoretical study on cetylpyridinium dipicrylamide – A promising ion-exchanger for cetylpyridinium selective electrodes.pdf Experimental and Theoretical Study on the Interactions between Dopamine Hydrochloride and Nicotinamide.pdf Experimental enthalpies of formation and sublimation of urea compounds-An accuracy assessment.pdf Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4–.pdf Experiments, Modeling, and Simulation of CO2 Dehydration by Ionic Liquid, Triethylene Glycol, and Their Binary Mixtures.pdf Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions.pdf Exploration of the basic reactant in CO2 photoreduction-New insights from photophysics and photochemistry.pdf Exploring the Aggregation Mechanism of Graphene Oxide in the Presence of Radioactive Elements-Experimental and Theoretical Studies.pdf Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools.pdf Exploring the effects of axial halogen substitutions of boron subphthalocyanines on their performance in BsubPC-C60 organic solar cells.pdf Exploring the electronic structure and stability of HgF6-Exact 2-Component (X2C) relativistic DFT and NEVPT2 studies.pdf Exploring the necessity of an acidic additive for Pd(II)-catalyzed exclusive C4-fluoroalkylation of 3-acetylindole-a detailed DFT study on the mechanism and regioselectivity.pdf Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations.pdf Exploring the structural evolution and electronic properties of medium-sized Nb2Sin?_0 (n?=?13–20) clusters by density functional theory calculations.pdf Exploring the structure, bonding and stability of noble gas compound promoted by superhalogens. A case study on HNgMX3 (Ng=Ar-Rn, M=Be-Ca, X=F-Br).pdf Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies.pdf Extensive theoretical study of corrosion inhibition efficiency of some pyrimidine derivatives on iron and the proposal of new inhibitor.pdf Extraction and stripping of platinum (IV) from acidic chloride media using guanidinium ionic liquid.pdf Extraordinary Redox Activities in Ladder-Type Conjugated Molecules Enabled by B ← N Coordination-Promoted Delocalization and Hyperconjugation.pdf Fabrication of Hydrazone-Linked Covalent Organic Frameworks Using Alkyl-amine as Building Block for High Adsorption Capacity of Metal Ions.pdf Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M1M2@Li20 (M1-M2 = Ti and W).pdf Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response.pdf Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases-A DFT study.pdf Fine-tuned dual fluorescence behavior of N-substituted aniline-imidazopyridine based switches-Mechanistic understanding, substituent and solvent effects.pdf First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea-NICS, ELF, AIM, and AdNDP bonding analysis.pdf Five‐Membered Ruthenacycles-Ligand‐Assisted Alkyne Insertion into 1,3‐N,S‐chelated Ruthenium Borate Species.pdf Fluorescence deactivation mechanism for a new probe detecting phosgene based on ESIPT and TICT.pdf Fluoroborylene Complexes FBMF2 (M = Sc, Y, La, Ce)-Matrix Infrared Spectra and Quantum Chemical Calculations.pdf Following Bimolecular Excited State Proton Transfer between Hydroxycoumarin and Imidazole Derivatives.pdf Formation of Hetero-binuclear Pt(II)-M(II) Complexes Based on (2-(1H-Tetrazol-5-yl)phenyl)diphenylphosphine Oxide for Superior Phosphorescence of Monomers.pdf Four‐Center Nodes-Supramolecular Synthons Based on Cyclic Halogen Bonding.pdf Frequency Shifts in Surface-Enhanced Raman Spectroscopy-Based Immunoassays-Mechanistic Insights and Application in Protein Carbonylation Detection.pdf Frustrated Lewis Pair Oxidation Permits Synthesis of a Fluoroazaphosphatrane, [FP(MeNCH2CH2)3N]+.pdf Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X = CF3, C3N3Ph2).pdf Furthering the Reaction Mechanism of Cationic Vanadium Clusters towards Oxygen.pdf Fused Aromatics to Restore Molecular Packing of Aged Bituminous Materials.pdf Gain-of-Function SHP2 E76Q Mutant Recusing Autoinhibition Mechanism Associated with Juvenile Myelomonocytic Leukemia.pdf Geometric Structures and Electronic Properties of AlnV0_- (n = 5-14) Clusters-Photoelectron Spectroscopy and Theoretical Calculations.pdf Global and Local Aromaticity of Acenes from the Information-Theoretic Approach in Density Functional Reactivity Theory.pdf Global Aromaticity in Macrocyclic Polyradicaloids-Hückel’s Rule or Baird’s Rule?.pdf Global performance evaluation on solar cells by two models-from charge transfer and recombination mechanisms to photoelectric properties.pdf H3XF (X = Ge, Si)与芳香环化合物间硅键作用的理论研究.pdf Halo-1,2,3-triazolium salts as halogen bond donors for the activation of imines in dihydropyridinone synthesis.pdf Halogen bond in the water adduct of chloropentafluoroethane revealed by rotational spectroscopy.pdf Halogen Bonding in Differently Charged Complexes-Basic Profile, Essential Interaction Terms and Intrinsic σ-Hole.pdf Halogen Bonding-A Halogen-Centered Noncovalent Interaction Yet to Be Understood.pdf Halogen bonds and metal bonds involving superalkalies M2OCN-M2NCO (M?=?Li, Na) complexes.pdf Halogen Substituent Effects on Concentration-Controlled Self-Assembly of Fluorenone Derivatives-Halogen Bond versus Hydrogen Bond.pdf Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids-in silico and in vitro approach.pdf Heat capacity prediction of ionic liquids based on quantum chemistry descriptors.pdf Heterobiaryl synthesis by contractive C-C coupling via P(V) intermediates.pdf Heterobimetallic copper(I) complexes bearing both 1,1′-bis(diphenylphosphino)ferrocene and functionalized 3-(2′-pyridyl)-1,2,4-triazole.pdf Heterobimetallic Uranium–Nickel-Palladium-Platinum Complexes of Phosphinoaryl Oxide Ligands-A Theoretical Probe for Metal–Metal Bonding and Electronic Spectroscopy.pdf Hexacoordinated Tetrel‐Bonded Complexes between TF? (T = Si, Ge, Sn, Pb) and NCH. Competition between σ and π‐Holes.pdf Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs-Insights from DFT calculations and molecular dynamics simulations.pdf High pressure behavior of crystal [2,2′-bi(1,3,4-oxadiazole)]- 5,5′-dinitramide-A DFT investigation.pdf Highly Conjugated Three-Dimensional Covalent Organic Frameworks Based on Spirobifluorene for Perovskite Solar Cell Enhancement.pdf Highly Luminescent Copper(I) Halide Complexes Chelated with a Tetradentate Ligand (PNNP)-Synthesis, Structure, Photophysical Properties and Theoretical Studies.pdf Highly-Efficient Orange-Red-Red Excimer Fluorescence from Dimeric π-π Stacking of Perylene and Its Nanoparticles Application.pdf Host-guest interactions accompanying the cationic nitrogen heterocyclic guests encapsulation within pillar[5]arene-A theoretical research.pdf How does the pH influences the Ru‐NO coordination compounds?.pdf How intermolecular interactions influence electronic absorption spectra-insights from the molecular packing of uracil in condensed phases.pdf How to screen a promising anchoring group from heterocyclic components in dye sensitized solar cell-A theoretical investigation.pdf Hybrid Membrane Process for Water Treatment Project Report 1.9.2011 – 31.12.2014.pdf Hybrid Organic?Inorganic Functionalized Dodecaboranes and their Potential Role in Lithium and Magnesium Ion Batteries.pdf Hydralazine derivative of aldehyde-A new type of [M‐H]+ ion formed in electrospray ionization mass spectrometry.pdf Hydrogen Bond Induced Green Solvent Processed High Performance Ternary Organic Solar Cells with Good Tolerance on Film Thickness and Blend Ratios.pdf Hydrogen Bond Interaction of Ascorbic Acid with Urea-Experimental and Theoretical Study.pdf Hydrogen bonding and other noncovalent interactions in CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor, octahedral tilting.pdf Hydrogen bonding capabilities of group 14 homologues of HCN and HNC.pdf Hydrogen Bonding Network-Stabilization of the Pentazolate Anion in Two Nonmetallic Energetic Salts.pdf Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures-a DFT study.pdf Hydrogen sulfide interaction with pristine, defected and M-decorated black phosphorous (M= B, Co, V, Ti, Ni & Cu)-A DFT study.pdf Icosahedral transition metal clusters (M13, M = Fe, Ni, and Cu) adsorbed on graphene quantum dots, a DFT study.pdf Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor.pdf Imidazolium-based ionic liquids with inorganic anions in the extraction of salidroside and tyrosol from Rhodiola-The role of cations and anions on the extraction mechanism.pdf Impact of Confinement in Multimolecular Inclusion Compounds of Melamine and Cyanuric Acid.pdf Impact of the dielectric constant on the first hyperpolarizabilities and the Singlet?Triplet gap in T- and V-Shaped donor-acceptor-donor molecules.pdf Impact sensitivity of aryl diazonium chlorides-Limitations of molecular and solid-state approach.pdf Implementation of the Molecular Electrostatic Potential Over GPUs.pdf Improved Transistor Performance by Modulating Molecular Packing with Donor and Acceptor Moieties.pdf Improving As(III) adsorption on graphene based surfaces-impact of chemical doping.pdf In situ monitoring of molecular aggregation using circular dichroism.pdf In situ nitroso formation induced structural diversity of uranyl coordination polymers.pdf In-situ N-S Co-doping three-dimensional succulent-like hierarchical carbon assisted by supramolecular polymerization for high-performance supercapacitors.pdf Inclusion complexes of β-cyclodextrin and polymorphs of mebendazole-Physicochemical characterization.pdf Influence of Charge Distribution on Structural Changes of Aromatic Imide Derivatives upon One-Electron Reduction Revealed by Time-Resolved Resonance Raman Spectroscopy during Pulse Radiolysis.pdf Influence of complexing species on the extraction of trivalent actinides from lanthanides with CyMe4–BTBP-a theoretical study.pdf Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells-Insights from theoretical investigation.pdf Influence of substituents on the reduction potential and pKa values of β-diketones tautomers-A theoretical study.pdf Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst-A Density Functional Theory Study.pdf Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes-quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms.pdf Infrared Photodissociation Spectroscopic and Theoretical study of the HC2nO+ (n=3-6) Cations.docx Infrared photodissociation spectroscopic and theoretical study of the HC2nO+ (n=3?6) cations.pdf Insight into Coordination of Uranyl Ions with N,N′‐bis(2‐five‐membered heterocyclidene)‐1,8‐anthradiamines.pdf Insight into Structural Characteristics of Protein-Substrate Interaction in Pimaricin Thioesterase.pdf Insight into the origins of the reactivity and selectivity for the aminocatalytic [2+2] cycloaddition reaction.pdf Insight into the Photocatalytic Mechanism of Tin Dioxide-Polyaniline Nanocomposites for NO Degradation under Solar Light.pdf Insight into the structure and interaction properties of 1-propylnitrile-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and chloroform mixtures.pdf Insight into Y_X2B8 (Y= Li, CO2 and Li-CO2, X = Be, B and C) nanostructures-A computational study.pdf Insights into the non-covalent interaction between modified nucleobases and graphene nanoflake from first-principles.pdf Insights to highly selective ring expansion of oxaziridine under Lewis base catalysis-A DFT study.pdf Interaction between Acetic Acid and Glycerol-A Model for Secondary Reactions during Holocellulose Pyrolysis.pdf Interaction between succinic acid and sulfuric acid–base clusters.pdf Interaction between the plant alkaloid berberine and fullerene C70-Experimental and quantum-chemical study.pdf Interaction in Li@Fullerenes and Li+@Fullerenes First Principle Insights to Li-Based Endohedral Fullerenes.pdf Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments-A computational study.pdf Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study.pdf Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases.pdf Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets-A DFT study.pdf Interactions of Promazine with Selected Biomolecules-Photophysical and Computational Investigation.pdf Interfacial Charge-Transfer in Cu-TiO2-HBDPPIN-Ag Film and AIEE-Active Chemosensor.pdf Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex.pdf Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field.pdf Intramolecular and intermolecular bifurcated hydrogen bonds in 2‐pyrrolyl‐7‐hydroxy‐2‐methylidene‐2,3‐dihydro‐1H‐inden‐1‐one.pdf Intramolecular Charge Transfer and Solvation Dynamics of Push-Pull Dyes with Different pi-Conjugated Linkers.pdf Intramolecular Dimerization Quenching of Delayed Emission in Asymmetric D–D′–A TADF Emitters.pdf Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures-a theoretical study.pdf Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates.pdf Introducing Asymmetry Induced by Benzene Substitution in Rigid Fused π Spacer of D-π-A Type Solar Cells-A Computational Investigation.pdf Inverse Trans Influence in Low-Valence Actinide–Group 10 Metal Complexes of Phosphinoaryl Oxides A Theoretical Study via Tuning Metals and Donor Ligands.pdf Investigating the Effect of NO on the Capture of CO2 using Superbase Ionic Liquids for Flue Gas Applications.pdf Investigation of Conversion and Decay Processes in Thermally Activated Delayed Fluorescence Copper(I) Molecular Crystal.pdf Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov State Model.pdf Investigation of interactional behavior and relative photo-physical properties in a group of bioactive compounds.pdf Investigation of multiple adsorption mechanisms for efficient removal of ofloxacin from water using lignin-based adsorbents.pdf Investigation of nondegenerate two-photon absorption in common fluorescent dyes.pdf Investigation of the substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone.pdf Investigation on 4-amino-5-substituent-1,2,4-triazole-3-thione Schiff bases an antifungal drug by characterization (spectroscopic, XRD).pdf Investigation on two triphenylene based electron transport materials.pdf Investigations into the Physical Properties and Reactivity of Thorium(III) Complexes.PDF INVESTIGA??ES QTAIM DE PROPRIEDADES ESPECTROSCóPICAS E REATIVIDADES QUíMICAS.pdf In‐depth probe of researching interfacial charge transfer process for organic solar cells-A promising bisadduct fullerene derivatives acceptor.pdf Is antioxidant activity of flavonoids mainly through the hydrogen-atom transfer mechanism?.pdf Is It Always Chemical When Amino Groups Come Across CO2? Anion-Anion Interaction Induced Inhibition of Chemical Adsorption.pdf Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study.pdf Is the Fluorine in Molecules Dispersive Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?.pdf Is the pericyclic transition structure of aza-Diels-Alder reaction aromatic?.pdf Isoforrethins A–D, four ent-abietane diterpenoids from Isodon forrestii var. forrestii.pdf Isothiirane-A Molecular Structure Dilemma Resolved.pdf Kinetically Controlled Self-Assembly of Phthalocyanine – Peptide Conjugate Nanofibrils Enabling Superlarge Redshifted Absorption.pdf Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters.pdf Li2B24-the simplest combination for a three-ring boron tube.pdf Lin@Tetracyanoethylene (n=1-4) systems-Lithium salt vs lithium electride.pdf Linear Polarizabilities and Second Hyperpolarizabilities of Streptocyanines-Results from Broken‐Symmetry DFT and New CCSD(T) Benchmarks.pdf Linkage dependence of charge separated lifetime in small donor-acceptor dyads system.pdf Liquid–Liquid Extraction of Benzene Using Low Transition Temperature Mixtures-COSMO-SAC Predictions and Experiments.pdf Loading and release of anticancer drug from phosphorene as a template material with high efficient carrier-From vacuum to cell membrane.pdf Local-structure effects on 31P NMR chemical shift tensors in solid state.pdf Localizing Electron Density Errors in Density Functional Theory.pdf Low Temperature Electrochemical Deposition of Aluminum in Organic base-Thiourea Based Deep Eutectic Solvents.pdf M@C50 as Higher Intermediates Towards Large Endohedral Metallofullerenes-Theoretical Characterization, Aromatic and Bonding Properties From Relativistic DFT Calculations.pdf Made From Henna! A Fast Charging, High Capacity, and Recyclable Tetrakislawsone Cathode Material for Lithium-ion Batteries.pdf Manifestation of exo-cyclic aromaticity in triangular heterocyclic B2F2X systems (X = O, S, Se, NH).pdf Maoeriocalysins A–D, four novel ent-kaurane diterpenoids from Isodon eriocalyx and their structure determination utilizing quantum chemical calculation.pdf MD-QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine.pdf Me3SiBr_InCl3 catalyzed allylation of alcohols-Identifying the combined Lewis structure and investigating the reaction mechanism.pdf Mechanical Insights into Aggregation-Induced Delayed Fluorescence Materials with Anti-Kasha Behavior.pdf Mechanism and Origins of Chemo- and Stereoselectivities of Aryl Iodide-Catalyzed Asymmetric Difluorinations of β-Substituted Styrenes.pdf Mechanism and Origins of Regioselectivity of Copper-Catalyzed Borocyanation of 2-Aryl-Substituted 1,3-Dienes-A Computational Study.pdf Mechanism of H2O2-bleach activators and related factors.pdf Mechanism of the charge separation improvement in carbon-nanodot sensitized g-C3N4.pdf Mechanisms and regioselectivities of DABCO_DMAP‐catalyzed [2+4] annulation reactions of allenoate with α,β‐unsaturated cyclic ketimine-A DFT study.pdf Mechanistic Insight into Formaldehyde-Blocked Lignin Condensation-a DFT Study.pdf Mechanistic insight into the self-coupling of 5-hydroxymethyl furfural to C12 fuel intermediate catalyzed by ionic liquids.pdf Mechanistic insight into β?O?4 linkage cleavage of lignin model compound catalyzed by a SO3H-functionalized imidazolium ionic liquid-An unconventional E1 elimination.pdf Mechanistic Insights into Manganese(I)‐Catalyzed Chemoselective Hydroarylations of Alkynes-A Theoretical Study.pdf Mechanistic insights into the efficient intramolecular chemiexcitation of dioxetanones from TD‐DFT and multireference calculations.pdf Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate.pdf Mechanistic study of the role of hydrogen bond donors in the two-component organocatalysis of the ring-opening reaction of epoxides.pdf Mechanistic Study on Complexation-induced Spring and Hover Dissolution Behavior of Ibuprofen-nicotinamide Cocrystal.pdf Mechanistic Study on the Dominant Promotion Effect of Al-_Ti-_Zr-modifications over the VOx-SiO2 UHMWPE Catalysts.pdf Mechanochemical fabrication and properties of CL-20_RDX nano co_mixed crystals.pdf Mercapto-benzothiazolyl based ruthenium(ll) borate complexes-Synthesis and reactivity towards various phosphines.pdf Metal cation saturation on montmorillonites facilitates the adsorption of DNA via cation bridging.pdf Metal-coordination driven intramolecular twisting-a turn-on fluorescent-redox probe for Hg2+ ions through the interaction of ferrocene nonbonding orbitals and dibenzylidenehydrazine.pdf Metal-involving Bifurcated Halogen Bonding C–Br???η2(Cl–Pt).pdf Metallaheteroboranes containing group 16 elements-An experimental and theoretical study.pdf Methamphetamine causes the exhilaration in the brain by dumping dopamine.pdf Methanol to Olefins Reaction over Cavity-type Zeolite-Cavity Controls the Critical Intermediates and Product Selectivity.pdf Methyl Thioether Functionalization of a Polymeric Donor for Efficient Solar Cells Processed from Non-Halogenated Solvents.pdf METHYLATION EFFECT OF APIGENIN 8-C-GLUCOSIDE TOWARDS ANTIOXIDANT POTENTIAL – A DFT STUDY.pdf Micro solid phase extraction surface-enhanced Raman spectroscopy (μ-SPE-SERS) screening test for the detection of the synthetic cannabinoid JWH-018 in oral fluid.pdf Microsolvation of lithium–phosphorus double helix-a DFT study.pdf Microwave spectrum and non-covalent interactions of the 1, 2, 3, 4-tetrafluorobenzene-water complex.pdf Mixed ab initio and semiempirical study of hydrogen-terminated finite germanium nanowires.pdf Modeling of the Functionalized Gold Nanoparticles Aggregation in the Presence of Dopamine, A Joint MD-QM study.pdf Modification of Carbon Nanobelt with Actinides Th-Am-A DFT Study.pdf Modulating stability of functionalized fullerene cations [R‐C60]+ with the nature of R‐group.pdf Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization Charge Effect.pdf Modulation of Electron-Donating Ability in D-A-A Small Molecules for Application in Organic Solar Cells.pdf Modulation of the Conductance in Platinum(II) Bis(acetylide) Molecules through “Gating” Metal Ion.pdf Molecular Assembly-induced Charge Transfer between Mixed (Phthalocyaninato)(porphyrinato) Yttrium Triple-decker and Fullerene.pdf Molecular Design for Electron-Driven Double-Proton Transfer-A New Scenario for Excited-State Proton-Coupled Electron Transfer.pdf Molecular design of D-π-D-typed hole-transporting materials for perovskite solar cells based on the π-conjugated cores.pdf Molecular design of ionic liquids as novel non-metal catalysts for the acetylene hydrochlorination reaction.pdf Molecular Design of Organoplatinum(II) Complexes Through a DFT_TDDFT Study-Photophysical Properties and Intermolecular Interactions.pdf Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir-A potential antiviral drug.pdf Molecular Doping of PCPDT-BT Copolymers-Comparison of Molecular Complexes with and Without Integer Charge Transfer.pdf Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer-A Periodic Density Functional Study.pdf Molecular Origins of the Nonlinear Optical Responses of a Series of α-(X-2-Pyridylamino)-o-Cresol Chromophores from Concerted X-ray Diffraction, Hyper-Rayleigh Scattering, and Ab Initio Calculations.pdf Molecular vibration of dopamine neurotransmitter-a relation between its normal modes and harmonic notes.pdf MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE.pdf Multi-heteroatom doped graphene-like carbon nanospheres with 3D inverse opal structure-A promising bisphenol-A remediation material.pdf Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives-Geometric, Electronic Structure, and Stability.pdf Multiple Ether‐Functionalized Phosphonium Ionic Liquids as Highly Fluid Electrolytes.pdf Multiwfn程序预测药物反应位点应用举例.pdf M-S Multiple Bond in HMSH, H2MS, and HMS Molecules (M = B, Al, Ga)-Matrix Infrared Spectra and Theoretical Calculations.pdf n → πx Interaction Promoted Charge Carrier Transfer between Helical SWNTs and a 4-(1-Pyrenyl)phenyl Group.pdf Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers.pdf Nature and origin of γ-gauche effect in sulfoxides-A density functional theory and information-theoretic approach study.pdf Nature of the Lowest Singlet and Triplet Excited States of Organic Thermally Activated Delayed Fluorescence Emitters-A Self-Consistent Quantum Mechanics-Embedded Charge Study.pdf New Crystal Forms for Biologically Active Compounds. 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and [Ga(OTeF5)4]?.pdf Palladium(II) and platinum(II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions.pdf Partially covalent two-electron-multicentric bonding between semiquinone radicals.pdf PbII-catalyzed transformation of aromatic nitriles to heptanitrogen anions via sodium azide-a combined experimental and theoretical study.pdf Pd(II) Complexes with Chelating Phosphinoferrocene Diaminocarbene Ligands-Synthesis, Characterization, and Catalytic Use in Pd-Catalyzed Borylation of Aryl Bromides.pdf Pentapnictogen heterocyclic monoanions-Structure, stability, and aromaticity.pdf Phantom Reactivity in Organic and Catalytic Reactions as a Consequence of Microscale Destruction and Contamination-Trapping Effects of Magnetic Stir Bars.pdf Photo-transformation of atrazine in aqueous solution in the presence of Fe3+-montmorillonite clay and humic substances.pdf Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells.pdf Photodegradation mechanism and genetic toxicity of bezafibrate by Pd_g-C3N4 catalysts under simulated solar light irradiation-The role of active species.pdf Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n? (n = 1-3)-Effects of Doping Cr Atoms on the Structural and Magnetic Properties.pdf Photoinduced charge transfer rate of Cy3-C60 blend material.pdf Photoresponsive sulfone-based molecules-photoinduced electron transfer and heat-air-stable radicals in the solid state.pdf Phthalocyanine and Metal Phthalocyanines Adsorbed on Graphene-A Density Functional Study.pdf Physical adsorption of hydrogen molecules on single-walled carbon nanotubes and carbon-boron-nitrogen heteronanotubes-A comparative DFT study.pdf Physical mechanism on edge-dependent electrons transfer in graphene in mid infrared region.pdf Placing Metal in the Bowl-Does Rim Alkylation Matter?.pdf Platinum(II)-mediated Aminonitrone–Isocyanide Interplay-A New Route to Acyclic Diaminocarbene Complexes.pdf Polarizable force field parameterization and theoretical simulations of ThCl4–LiCl molten salts.pdf Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B3N3 Doped Nanographene.pdf Polymeric vanadyl species determine the low-temperature activity of V-based catalysts for the SCR of NOx with NH3.pdf Polynuclear Glycinehydroximate Cu(II)–Gd(III) Metallamacrocyclic Complexes-Halochromic Properties.pdf Porphyrin’s ring current as a driving force for halogen bond interactions a computational study.pdf Possible low-energy isomers of OHn(H2O)4 (n?=?0, ±1) clusters via the particle swarm optimization algorithm-An ab initio study.pdf Possible lower energy isomer of carbon clusters Cn (n=11, 12) via particle swarm optimization algorithm-ab initio investigation.pdf Predicting the halogen‐n (n = 3–6) synthons to form the “windmill” pattern bonding based on the halogen‐bonded interactions.pdf Preparation and Crystal Structure of the Boranehydrazine Complex [RuCl(κ1-NH2NH2BPh3){P(OEt)3}4]BPh4.pdf Preparation, characterization, in vitro and in vivo evaluation of metronidazole–gallic acid cocrystal.pdf Pressure-Dependent Luminescence and Absorption in 3,3′-Diamino-4,4′-Azoxyfurazan-Secondary Bonding Interaction in Molecular Crystal.pdf Proazaphosphatrane and Bench-Stable Carbon-Based Lewis Acids in Frustrated Lewis Pair Chemistry.pdf Probing effects of molecular conformation on the electronic and charge transport properties in two- and three-dimensional small molecule hole-transporting materials-A theoretical investigation.pdf Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations.pdf Probing non-covalent interactions of phosphine and arsine derivatives-an energy decomposition analysis using localized molecular orbitals.pdf Probing the Electron Accepting Orbitals of Ni-Centered Hydrogen Evolution Catalysts with Noninnocent Ligands by Ni L-Edge and S K-Edge X-ray Absorption.pdf Probing the oxidation state of transition metal complexes-a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies.pdf Psychiatric Disorders and Oxidative Injury-Antioxidant Effects of Zolpidem Therapy disclosed in silico.pdf PtAu3 Cluster Complexes with Narrow-band Emission for Solution-Processed Organic Light Emitting Diodes.pdf Pyrenoimidazolyl-Benzaldehyde Fluorophores-Synthesis, Properties, and Sensing Function for Fluoride Anions.pdf QTAIM Assessment of the Intra- and Intermolecular Bonding in a bis(Nitramido-Oxadiazolate) Energetic Ionic Salt at 20 K.pdf Quad-Rotor-Shaped Non-Fullerene Electron Acceptor Materials Potential to Enhance the Photoelectric Performance of Organic Solar Cells.pdf Quantification of Molecular Basicity for Amines-a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study.pdf Quantification of the resonance stabilized C4H5 isomers and their reaction with acetylene.pdf Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy.pdf Quantum interference of multi-orbital effects in high-harmonic spectra from aligned carbon dioxide and nitrous oxide.pdf Quantum nano-electronics in two-dimensional materials.pdf Rapid relaxation pathway of the excited state of linear merocyanines in solutions.pdf Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations.pdf Rational design of (D-A) copolymers towards high efficiency organic solar cells-DFT and TD-DFT study.pdf Rational Design of Efficient Environmental Sensors-Ring-Shaped Nanostructures Can Capture Quat Herbicides.pdf Rational Design of Organic Probes for Turn-On Two-Photon Excited Fluorescence Imaging and Photodynamic Therapy.pdf Rational selection of the monomer for molecularly imprinted polymer preparation for selective and sensitive detection of 3-methylindole in water.pdf Re-understanding photoinduced charge transfer process of ammonium polyoxomolybdate.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 Reconsider the fluorescence properties of 5-ASA and its sensing mechanism for iodide ion.pdf Recyclable and superior selective CO2 adsorption of C4B32 and Ca@C4B32-A new category of perfect cubic heteroborospherenes.pdf Redox Trimetallic Nanozyme with Neutral Environment Preference for Brain Injury.pdf Redox-triggered Switch Based on Platinum(II) Acetylacetonate Complexes Bearing the Isomeric Donor?Acceptor Conjugation Ligand Showing High Second-Order Nonlinear Optical Response.pdf Reducible Inverse CeOx-Based Catalyst as a Potential Candidate for Electroreduction.pdf Reductive transformation of nitroaromatic compounds by Pd nanoparticles on nitrogen-doped carbon (Pd@NC) biosynthesized using Pantoea sp. IMH.pdf Regularly tuning the ESIPT reactions of 3-hydroxychromone-based derivatives by the functional group substitutions.pdf Regulating PdC3-PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2).pdf Remarkable Photostability of Blue Photosensitizer form Photoelectric Properties to molecular designed for Solar.docx Removal of F–53B as PFOS alternative in chrome plating wastewater by UV-Sulfite reduction.pdf Removing phenol contaminants from wastewater using graphene nanobuds-DFT and reactive MD simulation investigations.pdf Resolving multi-orbital effects on high harmonic generation from aligned N2 molecules in linearly and elliptically polarized intense laser fields.pdf Resonance Raman study of the J-type aggregation process of a water soluble perylene bisimide.pdf Revealing the mechanism of contrasting charge transport properties for phenyl and thienyl substituent organic semiconductors.pdf Revealing the switching mechanisms of an OFF-ON-OFF fluorescent logic gate system.pdf Revelation solvent effects-excited state hydrogen bond and proton transfer of 2-(benzo[d]thiazol-2-yl)-3-methoxynaphthalen-1-ol.pdf Reversible Solubilization of Pyrene by a Gas Switchable Surfactant Investigated by Molecular Dynamics Simulation.pdf Revisiting the structural and electronic properties of neutral, mono‐ and di‐anionic titanium‐doped silicon clusters TiSin0_?_2? (n = 6‐16).pdf Revisiting ultra-weak metal-metal bonding.pdf Rigidified and expanded N-annulated perylenes as efficient donors in organic sensitizers for application in solar cells.pdf RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach.pdf Robust metal‐pentagon interactions in the Th‐based endohedral metallofullerenes revealed by DFT calculations.pdf Role of hydrogen bonding in the conformations of lidocaine, mepivacaine and bupivacaine under aqueous solvation.pdf Role of Water in the Reaction Mechanism and endo-exo Selectivity of 1,3‐Dipolar Cycloadditions Elucidated by Quantum Chemistry and Machine Learning.pdf Role of water in the reaction mechanism and endo-exo selectivity of 1,3‐dipolar cycloadditions elucidated via quantum chemistry and machine learning.pdf Room-Temperature Cavity Ring-Down Spectroscopy of Methylallyl Peroxy Radicals.pdf Room-Temperature Phosphorescence from Metal-Free Organic Materials in Solution-Origin and Molecular Design.pdf Rotational spectroscopy of chiral tetrahydro-2-furoic acid-Conformational landscape, conversion, and abundances.pdf Rotational spectrum and structure of 2-chlorothiophene and its complex with argon.pdf Rydberg state mediated multiphoton ionization of (η7-C7H7)(η5-C5H5)Cr-DFT-supported experimental insights into the molecular and electronic structures of excited sandwich complexes.pdf Search for Diradicaloid Chromophores with Efficient Singlet Fission by CN‐substitutions to Difuropyrene Systems.pdf Searching New Structural Scaffolds for BRAF Inhibitors. An Integrative Study using theoretical and experimental techniques.pdf Second-order NLO properties of bis-cyclometalated iridium(Ⅲ) complexes-Substituent effect and redox switch.pdf Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots.pdf Selective Separation and Complexation of Trivalent Actinide and Lanthanide by a Tetradentate Soft–Hard Donor Ligand.pdf Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy.pdf SENSORS INCLUDING REDOX - ACTIVE SELECTOR COMPLEXES.pdf Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex-a computational insight.pdf Side-On Sulfur Monoxide Complexes of Tantalum, Niobium, and Vanadium Oxyfluorides.pdf Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor.pdf Simulation of Capture and Release Processes of Hydrogen by β-Hydroquinone Clathrate.pdf Simultaneous Formation of cis- and trans-CH3OCu(OH) Intermediates in Methane Activation by Cu in Solid Ar.pdf Single crystal structure, hydrogen bonding interaction, charge transfer and thermal properties of a new guanidine derivative crystal-Phosphate bis-guanidinoacetate.pdf Single crystal, spectral and electronic transition studies on (E)-N-(3-methoxy-4-hydroxybenzylidene)-4-nitrobenzohydrazide monohydrate.pdf Single-Molecule Imaging and Computational Microscopy Approaches Clarify the Mechanism of the Dimerization and Membrane Interactions of Green Fluorescent Protein.pdf Single‐point Attack of Two H2O Molecules towards a Lewis Acid Site on the GaAl12 Clusters for Hydrogen Evolution.pdf Size Effect on Aurophilic Interaction in Gold-Chloride Cluster Anions of AunCln+1– (2 ≤ n ≤ 7).pdf Small Substituent Groups as the Geometric Controllers for Tridentate Platinum(II) Complexes to Effectively Suppress Non-Radiative Decay Processes.pdf Solid state properties of hydroxyurea-Optical absorption measurement and DFT calculations.pdf Solvent dependent linear and nonlinear optical properties of triphenylamine unit incorporated difluoroboron β-diketonate complexes.pdf Solvent effect on Hetero-Diels-Alder reaction of isoselenazole with symmetrical acetylenic dienophiles-A MEDT study.pdf Solvent effect on the formation of NTO-TZTN cocrystal explosives.pdf Solvent Modulated Excited State Processes of Push-Pull Molecule with Hybridized Local Excitation and Intramolecular Charge Transfer Character.pdf Specificity of Amino Acid - Aluminium Cluster Interaction and Subsequent Oxygen Activation By The Above Complex.pdf Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui function investigations on (5-bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH).pdf Spectroscopic and electronic structure characterization of hydrogen bonding in 2-Bromohydroquinone.pdf Spectroscopic speciation of aqueous Am(III)–oxalate complexes.pdf Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)?1?(3?bromo?2?thienyl)?3?(2,5?dimethoxyphenyl)prop?2?en?1?one.pdf Spectroscopic, electrochemical and electrocolorimetric properties of novel 2-(2'-pyridyl)-1H-benzimidazole appended bay-substituted perylene diimide triads.pdf Spontaneous single-crystal to single-crystal transition with self-healing cracks involving solvent exchange.pdf Stability and bonding in rare gas inserted interhalogens FRgXFn (X = Br and I, n = 0 and 2).pdf Stability, Electronic and Magnetic Properties of Mn-Doped Copper Clusters A Meta-GGA Functional Investigation.pdf Standard enthalpies of formation of dicyclopropyldinitromethane and tricyclopropylmethane.pdf State-specific electrostatic potential descriptors for estimating solvatochromic effects.pdf Stepwise Oxidations of Nickel(II)-Iron(III) Heterobimetallic Porphyrin Dimer-Structure, Spectroscopic and Theoretical Investigation.pdf Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence.pdf Strategy to modulate the singlet-triplet energy gap for spiro-based thermally activated delayed fluorescence molecules.pdf Strong fluorescence of a complex based on 2,2-dipyridyl derivative----An experimental and theoretical investigation.pdf Strong Fluorescent Lanthanide Salen Complexes-Photophysical Properties, Excited-State Dynamics, and Bioimaging.pdf Strong Tetrel Bonds-Theoretical Aspects and Experimental Evidence.pdf Structural and electronic properties in MB22- (M=Na, K) clusters-Tubular boron versus quasi-planar boron forms.pdf Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBn and Their Anions.pdf Structural and functional studies of 1-phenylcyclopentane carboxylic acid a potential anti-cancer drug by spectroscopic, quantum chemical and molecular docking methods.pdf Structural effect on the vapor-liquid equilibrium of toluene-ionic liquid systems.pdf Structural Evolution and Electronic Properties of Au2Gen-_0 (n=1-8) Clusters-Anion Photoelectron Spectroscopy and Theoretical Calculations.pdf Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0_? (n=6–20)-from linked to encapsulated structures.pdf Structural Mechanism of Barriers for Interspecies Seeding Transmissibility of Full‐length Prion Protein Amyloid.pdf Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid DFT.pdf Structural Stability and Evolution of Scandium-Doped Silicon Clusters-Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n = 4–16) Clusters.pdf Structural, bonding, and superhalogen properties of Au4X 4 ?_0 (X?=?F, Cl, Br, and I) clusters.pdf Structural, spectroscopic, Hirshfeld surface and charge distribution analysis of 3-(1H-imidazole-1-yl)-1-phenylpropan-1-ol complemented by molecular docking predictions.pdf Structurally diverse diterpenoids from Isodon ternifolius collected from three regions.pdf Structure and Interaction of Ionic Liquid Monolayer on Graphite from First Principles.pdf Structure evolution of chromium-doped boron clusters-toward the formation of endohedral boron cages.pdf Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n?=?42, 48 and 60) doped with transition metal atoms (M?=?Sc, Ti, V and Cr)-A Density Functional Theory study.pdf Structures and Magnetic Properties of Small Con+ and Con-1Cr+ (n=3-5) Clusters.pdf Structures, Metallophilic Interactions and Electronic Excitation Energy of Linear Metal Chain Complexes PdmPtn[PH2(CH2PH)m+n-2CH2PH2]3, A Theoretical Investigation.pdf Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B400_– (M = H2, HF, and H2O).pdf Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment.pdf Studies on structure, NLO properties of a new organic NLO crystal-guanidinium 3,5-dihydroxybenzoate.pdf Study of CD+5 Ions and Deuterated Variants(CHxD+(5?x))-An Artefactual Rotation.pdf Study of the reaction mechanism of aluminum based composite fuel and chlorine trifluoride oxide.pdf Study on the spectral complementary composite dye molecules designed for high performance dye-sensitized solar cells-A theoretical investigation.pdf Substituted Aromatic-Facilitated Dissemination of Mobile ARGs via an Anti-Hydrolysis Mechanism across an EPS Permeable Barrier.pdf Substitution of Nitrogen-Rich Linkers with Insensitive Linkers in Azide-Based Energetic Coordination Polymers towards Safe Energetic Materials.pdf Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO? Structures, properties, and their relevance to the initial aerosol nucleation.pdf Sulfuryl Fluoride Absorption from Fumigation Exhaust Gas by Biobased Solvents-Thermodynamic and Quantum Chemical Analysis.pdf Superhalogen-based composite with strong acidity-a crossing point between two topics.pdf Superhalogens as Building Blocks of Super Lewis Acids.pdf Supramolecular polymers derived from the PtII and PdII schiff base complexes via C(sp2)–H … Hal hydrogen bonding-Combined experimental and theoretical study.pdf Surface‐enhanced Raman spectroscopy, Raman, and density functional theoretical analyses of fentanyl and six analogs.pdf Sustainable Metallocavitand for Flue Gas Selective Sorption-A Multiscale Study.pdf Suzuki coupling catalyzed by chloro({2-[mesityl(quinolin-8-yl-κN)boryl]-3,5-dimethylphenyl}methyl-κC)palladium(II).pdf Syntheses, crystal structures and photo physical aspects of azido-bridged tetranuclear cadmium (II) complexes-DFT_TD-DFT, thermal, antibacterial and anti-biofilm properties.pdf Syntheses, Structures and Luminescence of multinuclear Silver(I) pyrazolate adducts with 1, 10-Phenanthroline derivatives.pdf Syntheses, Structures, and Bonding of NgF?·CrOF?, NgF?·2CrOF? (Ng = Kr, Xe), and (CrOF?)∞.pdf Synthesis and Characterization of Heterobimetallic Carbonyl Clusters with Direct Au‐Fe and Au···Au Interactions supported by N‐Heterocyclic Carbene and Phosphine Ligands.pdf Synthesis and Characterization of non-IPR Actinide Endohedral Metallofullerenes U@C1(17418)-C76, U@C1(28324)-C80 and Th@C1(28324)-C80-Low-Symmetry Cage Selection Directed by a Tetravalent Ion.pdf Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI).pdf Synthesis and Properties of Novel Fluorescence Probe Based on 1,8-Naphthalimide for Detection of Hydrogen Sulfide.pdf Synthesis And Reactivity Of Carborane Backbone Pincer Complexes.pdf Synthesis and structural characterisation of 1’-(diphenylphosphino)ferrocene-1-phosphonic acid, its ammonium salts and Pd(II) complexes.pdf Synthesis and structure diversity of high coordination number Cd(II) complexes of large s-triazine bis-Schiff base pincer chelate.pdf Synthesis of (MeO)2Bn2C70-Regiochemistry of Twofold Additions to C70 with Addends that Are Preferential for Ortho-addition and Capable of Para-addition.pdf Synthesis of High Molecular Weight Isosorbide-based Polycarbonates through Efficiently Activation of Endo-hydroxyl Groups by Ionic Liquid.pdf Synthesis, characterization, DFT calculations, electric and dielectric properties of (C6H10(NH3)2) CdCl4 H2O organic-inorganic hybrid compound.pdf Synthesis, crystal structure, DFT calculations and molecular docking of L-pyroglutamic acid.pdf Synthesis, Elucidation, Hirshfeld surface analysis, and DFT calculations of 4-chloro-N-[2-(2-1H-indol-3-yl-acetylamino)-phenyl]-benzamide.pdf Synthesis, Molecular and Supramolecular Structures of New Cd(II) Pincer-Type Complexes with s-TriazineCore Ligand.pdf Synthesis, molecular structure and DFT studies of two heteroleptic nickel(II) s-triazine pincer type complexes.pdf Synthesis, photophysical properties and DFT studies of the pyridine-imidazole (PyIm) Cu(I) complexes-Impact of the pyridine ring functionalized by different substituents.pdf Synthesis, physicochemical and quantum chemical studies on a new organic NLO crystal-Cinnamoylproline.pdf Synthesis, PXRD structural determination, Hirshfeld surface analysis and DFT-TD-DFT investigation of 3N-ethyl-2N’-(2-ethylphenylimino) thiazolidin-4-one.pdf Synthesis, Structure, Electrochemical, and Spectroscopic Properties of Hetero-Bimetallic Ru(II)-Fe(II)-Alkynyl Organometallic Complexes.pdf Systematic Study of the Effect of Auxiliary Acceptors in D-A'-π-A Sensitizers Used on Dye Sensitized Solar Cells.pdf Target prediction and antioxidant analysis on isoflavones of demethyltexasin-a DFT study.pdf Tautomerism in folic acid-Combined molecular modelling and NMR study.pdf TCA self-assembled fluorescence probe for Cu (II) ion based on the unique configuration of extra nuclear electrons of metal ions-A TDDFT study.pdf TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant formaldehyde.pdf Terminal Modulation in Search of a Balance between Hole Transport and Electron Transfer at the Interface for BODIPY-Based Organic Solar Cells.pdf Tetracyclo(9-methyl-2,7-carbazole) as a Promising Nanohoop for Gas Trapping-A Multiscale Study.pdf Tetrel Bond and Conformational Equilibria in the Formamide – CO2 Complex-A Rotational Study.pdf Tetrel Bonding along the Pathways of Transsilylation and Alkylation of N-Trimethylsilyl-N-methylacetamide with Bifunctional (Chloromethyl)fluorosilanes.pdf Th doped carbon clusters ThCn (n=1-7)-Stability and bonding natures.pdf The Adsorption of Bromomethane onto the Exterior Surface of Aluminum Nitride, Boron Nitride, Carbon, and Silicon Carbide Nanotubes-A PBC-DFT, NBO, and QTAIM Study.pdf The AIM, NBO thermodynamic, and quantum study of the interaction nitramide molecule with pristine, B, As and B&As doped of AlNNTs.pdf The Be atom doping-An effective way to improve the Li-atom adsorption in boron rich nanoflake of B24.pdf The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide-a DFT study.pdf The Coordination Chemistry of Lanthanide and Actinide Metal ions with Hydroxypyridinone-based Decorporation Agents-Orbital and Density based Analyses..pdf The determinant of ESIPT mechanism by structure designed for symmetrical and unsymmetrical molecules.pdf The Donor Halogenation Effects on Electronic Structures and Electron Processes Rates of Donor-C60 Heterojunction Interface.pdf The effect of molecular structure on intramolecular charge-transfer in 1,3,4-oxadiazole derivatives.pdf The effect of substituent number on mechanochromic luminescence of β-diketones and the corresponding boron complexes.pdf The effect of sulfur and nitrogen-sulfur co-doping in graphene surface on the adsorption of toxic heavy metals (Cd, Hg, Pb).pdf The Effect of the Two Types of Dibenzoannulation of Pentalene on Molecular Energies and Magnetically Induced Currents.pdf The enzyme-like catalytic hydrogen abstraction reaction mechanisms of cyclic hydrocarbons with magnesium-diluted Fe-MOF-74.pdf The fate of rhenium in polyaminocarboxy solution-Hourglass crystal and its speciation study.pdf The First Naked Bismuth–Chalcogen Metal Carbonyl Clusters-Extraordinary Nucleophilicity of the Bi Atom and Semiconducting Characteristics.pdf The first water-soluble polynuclear metallamacrocyclic Sr(II)-Cu(II) complex based on simple glycinehydroximate ligands.pdf The folding equilibria of enterobactin enantiomers and their interaction with actinides.pdf The formation mechanism of uranium and thorium hydride phosphorus-a systematically theoretical study.pdf The Forming of Cu3,4(TCA), Made TCA complex a High Selective Probe for Cu2+ Detection-a TDDFT Study.pdf The Importance of Conformational Change in Excited States for Efficient Thermally Activated Delayed Fluorescence.pdf The importance of ligand-induced backdonation in the stabilization of square planar d10 Nickel π-complexes.pdf The Influence of Antenna and Anchoring Moieties on the Improvement of Photoelectronic Properties in Zn(II)-Porphyrin-TiO2 as Potential Dye-Sensitized Solar Cells.pdf The Interaction between Chitosan and Tannic acid Calculated Based on the Density Functional Theory.pdf The interface effect between ZIXLIB crystal surface and C60-strong charge - transfer (CT) vs weak CT state.pdf The Interplay Between n→πx Interaction and Dynamic Covalent Bond-Quantification and Modulation by Solvent Effects.pdf The investigation of fluorine substitution in difluoroanilines with focus on 2,6-difluoroaniline by spectroscopic methods, density functional theory approach, and molecular docking.pdf The mechanism of the excited-state proton transfer of Salicylaldehyde azine and 2,2'-[1,4-Phenylenebis{(E)- nitrilomethylidyne}] bisphenol Via single or double proton transfer.pdf The nature of chirality induced by molecular aggregation and self-assembly.pdf The Nature of Defect States within Amorphous NPB Investigated through Drive-Level Capacitance Profiling.pdf The nature of photoinduced intermolecular charger transfer in fluorescence resonance energy transfer.pdf The nature of the T=T double bond (T?=?B, Al, Ga, In) in dialumene and its derivatives-topological study of the electron localization function (ELF).pdf The nitrone spin trap 5,5?dimethyl?1?pyrroline N?oxide binds to toll-like receptor-2-TIR-BB-loop domain and dampens downstream inflammatory signaling.pdf The physical mechanism of electron excitation spectrum for photo redox device controlled by gate voltage, a first-principles study.pdf The plutonium chemistry of Pu?+?O2 system-the theoretical investigation of the plutonium–oxygen interaction.pdf The QM-MM-QTAIM approach reveals the nature of different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase.pdf The reaction pathway analysis of phosphoric acid with the active radicals-a new insight of the fire-extinguishing mechanism of ABC dry powder.pdf The regulation of hydroboration of olefins by oriented external electric field.pdf The role of the polarity on the mechanism and selectivity in the [3+2] cycloaddition reaction between CF3-ynone ylide and azide group-A quantum chemical investigation.pdf The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a_3’,2’-i]carbazole.pdf The scandium doped boron cluster B27Sc2+_A fruit can-like structure.pdf The solvent effect on the excited-state intramolecular proton transfer of cyanine derivative molecules.pdf The structure and hydrogen-bond behaviours of binary systems containing ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate and methanol-ethanol.pdf The Structure of 2-Methylphenylcyanamide in the Solid State.pdf The theoretical investigation on the properties of fluorine-substituted uracil.pdf The Theoretical Investigations of The Reactivity of Neutral Molecules that Feature an E=E (E = B, Al, Ga, In, and Tl) Double Bond.pdf The theoretical study about the ESIPT mechanism for 2,4‐bis(benzooxazol‐2′‐yl)hydroquinone-Single or double?.pdf The unexplored world of cycloalkene‐water complexes-primary and assisting interactions unraveled by experimental and computational spectroscopy.pdf The unusual improvement of normal alkyl alcohol on solid-state cationic photopolymerization of octadecyl vinyl ether.pdf Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl.pdf Theoretical arrangement of thermally activated delayed fluorescence as host for fluorescent emitter with blue to red emission.pdf Theoretical design and characterization of NIR porphyrin-based sensitizers for applications in dye-sensitized solar cells.pdf Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity.pdf Theoretical design of novel energetic salts derived from bicyclo-HMX.pdf Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells.pdf Theoretical design on molecular tweezers of sodium cyanide by zinc porphyrin‐azo‐crown ether triads receptor.pdf Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A+?=?Li+, Na+ and K+).pdf Theoretical Insight into the Mechanism and Origin of Divergent Reactivity in Synthesis of Benzo-Heterocycles from o-Alkynylbenzamides Catalyzed by Gold and Platinum Complexes.pdf Theoretical insights into co-sensitization mechanism in Zn-porphyrin and Y123 co-sensitized solar cells.pdf Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)-Eu(III).pdf Theoretical insights into the effect of heterocycles of the molecular framework on photochromic magnetic properties of diarylethene compounds.pdf Theoretical insights into the excited‐state process of 4‐tert‐butyl‐2‐(5‐(5‐tert‐butyl‐2‐methoxyphenyl)thiazolo[5,4‐d]thiazol‐2‐yl)‐phenol.pdf Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil.pdf Theoretical Insights into the Selective Extraction of Americium(III) over Europium(III) with Dithioamide-Based Ligands.pdf Theoretical Insights on A series of Cyclic Energetic Derivatives.pdf Theoretical insights on the comparison of champion dyes SM315 and C275 used for DSSCs reaching over 12% efficiency and the further optimization of C275.pdf Theoretical insights on the rigidified dithiophene effects on the performance of near-infrared cis-squaraine-based dye-sensitized solar cells with panchromatic absorption.pdf Theoretical investigation into the cooperativity effect between the intermolecular π?π and H-bonding interactions in the curcumin?cytosine?H2O system.pdf Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells.pdf Theoretical Investigation of Excited-State Intramolecular Proton Transfer Mechanism of Flavonoid Derivatives.txt Theoretical investigation of the gas-phase reaction of NiO+ with ethane.pdf Theoretical investigation of U(I) arene complexes-is the elusive monovalent oxidation state accessible?.pdf Theoretical investigation on the interaction of benzazaborole derivatives with iodide-Structural, binding and fluorescence properties analysis.pdf Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10–xBex (x = 1–9) nanoalloys.pdf Theoretical investigation on the reaction mechanism and kinetics of Criegee Intermediate with ethylene and acetylene.pdf Theoretical Investigations into the Electron and Ambipolar Transport Properties of Anthracene-Based Derivatives.pdf Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin-A DFT and Molecular Dynamics Study.pdf Theoretical predictions of the nitrogen heterocyclic compounds with metal and noble gas (metal = Cu, Ag, Au).pdf Theoretical screening promising donor and π-linker groups for POM-based Zn-porphyrin dyes in dye-sensitized solar cells.pdf Theoretical studies of perfluorochemicals (PFCs) adsorption mechanism on the carbonaceous surface.pdf Theoretical Studies on Novel Gridspiroarenes-Structures, noncovalent interactions and reorganization energies.pdf Theoretical Studies on the Electronic Structure Parameters and Reactive Activity of Neu5Gc and Neu5Ac under Food Processing Solvent Environment.pdf Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan.pdf Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light‐emitting diodes emitters comprising 2,7‐diphenylamino‐9,9‐dimethylacridine as electron donor.pdf THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE.pdf Theoretical study and experimental validation on the optical emission processes in “free” and “locked” pyrazine derivatives.pdf Theoretical study for conformational analysis and kinetics on the internal halogen exchange thermally induced of trichloro-(1,1-difluoroethyl)silane in the gas phase.pdf Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach.pdf Theoretical study of ESIPT mechanism of 3-hydroxylflavone derivatives-Solvation Effect and the Importance of TICT for Its Dual Fluorescence Properties.pdf Theoretical Study of High-Efficiency Organic Dyes with Different Electron-Withdrawing Groups Based on R6 Toward Dye-Sensitized Solar Cells.pdf Theoretical Study of the Addition of Cu–carbenes to Acetylenes to Form Chiral Allenes.pdf Theoretical Study of the Interaction between Graphyne and cis-PtCl2(NH3)2 Complex.pdf Theoretical study of the mechanism of the manganese catalase KatB.pdf Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion.pdf Theoretical study on a boron phosphide nanocage doped with superalkalis-novel electrides having significant nonlinear optical response.pdf Theoretical study on alkaloid encapsulating via monohydroxy-cucurbit[n]uril (n?=?8,10)-graphene oxide composite.pdf Theoretical study on design of novel superalkalis doped graphdiyne-A new donor–acceptor (D-π-A) strategy for enhancing NLO response.pdf Theoretical study on lithiation mechanism of benzoquinone-based macrocyclic compounds as cathode for lithium-ion batteries.pdf Theoretical study on nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole.pdf Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells-inspired by the organic polymer photovoltaics.pdf Theoretical study on the atmospheric reaction of CH3SH with O2.pdf Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi n 0_? (n?=?6–20).pdf Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells?.pdf Theoretical study on the light-emitting mechanism of circularly polarized luminescence molecules with both thermally activated delayed fluorescence and aggregation-induced emission.pdf Theoretical Study on the Mechanism and Chemoselectivity in Gold(I)-Catalyzed Cycloisomerization of β,β-Disubstituted Ortho-(alkynyl)styrenes.pdf Theoretical study on the sensing mechanism of a fluorescence chemosensor for the cyanide anion.pdf Theoretical Study on Unsupported Uranium–Metal Bonding in Uranium–Group 8 Complexes.pdf Theoretical-experimental investigation and antimutagenic effect of the oxidovanadium(IV) baicalin coordination complex.pdf Theory and practice of modeling van der Waals interactions in electronic-structure calculations.pdf Thermal and Sensitiveness Determination of Cubanes-Towards Cubane‐Based Fuels for Infrared Countermeasures.pdf Thermally Activated Delayed Fluorescence Materials Based on Donor–Acceptor Molecular Systems.txt Thermodynamic Properties of Hydrogen-Producing Cobaloxime Catalysts-A Density Functional Theory Analysis.pdf Thorough understanding the nonlinear optical properties of dipyrromethene_closo-dodecaborane_diketopyrrolopyrrole hybrid chromophores.pdf Three-orders-of-magnitude variation of carrier lifetimes with crystal phase of gold nanoclusters.pdf Through Space Spin Coupling in a Silver(II) Porphyrin Dimer upon Stepwise Oxidations.pdf Through-Space Conjugation-An Effective Strategy for Stabilizing Intramolecular Charge-Transfer States.pdf To Be or Not to Be Protonated-Cyclo-N5ˉ in Crystal and Solvent.pdf Toward an Accurate Description of Thermally Activated Delayed Fluorescence-Equal Importance of Electronic and Geometric Factors.pdf Toward simple model for the production of lithium phthalocyanine (LiPc) nanoflake through hydrogen transfer processes.pdf Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach.pdf Towards Red?Light o-Carborane Derivatives with both Aggregation Induced Emission and Thermally Activated Delayed Fluorescence Combining Quantum Chemistry Calculation with Molecular Dynamics Simulation.pdf Transformative Si8R8 Siliconoids.pdf Trapping of an Heterometallic Unsaturated Hydride Structure and Properties of the Ammonia Complex [MoMnCp(μ-H)(μ-PPh2)(CO)5(NH3)].pdf Trends in the Bond Multiplicity of Cr2, Cr3 and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions.pdf Triterpenoids from Ganoderma gibbosum-A Class of Sensitizers of FLC-Resistant Candida albicans to Fluconazole.pdf Tunable optoelectronic properties of D-A-π-A type dyes by altering auxiliary acceptor position and atomic electronegativity.pdf Tungsten-Embedded Graphene-Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation.pdf Tuning the physicochemical properties of the single-walled boron nitride nanotube by covalent grafting of triazolium-based [MTZ][X1–3] (X1–3?=?NTf2?, TfO? and BF4?) ionic liquids.pdf Two new mononuclear zinc(Ⅱ) and cadmium(Ⅱ) coordination polymers based on 4-(3-pyridyl)-2H-1,2,3-triazole-Syntheses, structures, theoretical and fluorescent properties.pdf Ultrafast intramolecular vibrational energy transfer in carbon nitride hydrocolloid examined by femtosecond two-dimensional infrared spectroscopy.pdf Ultra‐Weak Metal‐Metal Bonding-Is There a Beryllium‐Beryllium Triple Bond?.pdf Under different solvents excited-state intramolecular proton transfer mechanism and solvatochromic effect of 2-(2-hydroxyphenyl) benzothiazole molecule.pdf Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations.pdf Understanding Solid-State Solvation-Enhanced Thermally Activated Delayed Fluorescence Using a Descriptor-Tuned Screened Range-Separated Functional.pdf Understanding the effects of vicinal carbon substituents and configuration on organofluorine hydrogen-bonding interaction.pdf Understanding the Mechanisms of White Light Emission of a Tetradentate Pt Complex in Various Surrounding Environments.pdf Understanding the Nature of Transition States in the Confined Nanospace of Different Acidic Zeolites on Desulfurization Mechanism of Thiophene.pdf Understanding the origin of the enantioselectivity and the mechanism of the asymmetric reduction of ketimine generated from acetophenone with oxazaborolidine catalyst.pdf Understanding the role of noncovalent interactions on the rate of some Diels‐Alder reactions in different solvents.pdf Understanding the sequence of the electronic flow along the HCN-CNH isomerization within a bonding evolution theory quantum topological framework.pdf Unraveling the Polarization Effect of Sulfur Atom on the Mechanism and Selectivity in the 32CA Involving C–S and C–O Interactions-A Rationalization Study Using Bonding Evolution Theory.pdf Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX.pdf Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations-A Case Study on H+XPGG.pdf Unveiling the electronic structures and ligation effect of the superatom-polymeric zirconium oxide clusters-a computational study.pdf Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes-a quantum chemical topology analysis.pdf Upgrading of Pyrolytic Lignin into Hexamethylbenzene with High Purity-Demonstration of “All-to-One” Biochemical Production Strategy in Thermo-Chemical Conversion.pdf Use of Single-Metal Fragments for Cluster Building-Synthesis, Structure, and Bonding of Heterometallaboranes.pdf Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes.pdf Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals.pdf Valence bonds in planar and quasi-planar boron disks.pdf Viability of Half Sandwich Complexes of Borole with Group 14 (II) Ions-Structure, Stability and Reactivity.pdf Vibrational Frequencies and Electronic Structures of 2-amino-1, 9-dihydro-9-[(2-hydroxuethoxy) methyl]-6H-purin-6-one using Density Functional Theory Method.pdf Vibrational Optical Activity of Inter-Molecular, Overtone and Combination Bands-2-Chloropropionitrile and α-Pinene.pdf Violation of Electrostatic Rules-Shifting Balance between Pnicogen Bond and Lone Pair-π Interaction Tuned by Substituents.pdf Visualizations of Photoinduced Charge Transfer and Electron-Hole Coherence in Two-Photon Absorptions.pdf What Accounts for the Color Purity of Tetradentate Pt Complexes? A Computational Analysis.pdf What is the nature of interactions of BF4ˉ, NO3ˉ and ClO4ˉ to Cu(II) complexes with Girard's T hydrazine? When can binuclear complexes be formed?.pdf What kind of neutral halogen bonds can be modulated by solvent effects?.pdf Why Electrostatically Enhanced Thiourea Is Better Than Schreiner’s Thiourea in Both Catalytic Activity and Regioselectivity?.pdf π-Hydrogen bonding and aromaticity-a systematic interplay study.pdf СТРУКТУРА ПЕРЕХОДНОГО СОСТОЯНИЯ И МЕХАНИЗМ РЕАКЦИИ ГИДРОКСИБЕНЗОЛОВ С N-ЦЕНТРИРОВАННЫМ РАДИКАЛОМ В НЕИОНИЗИРУЮЩИХ СРЕДАХ.pdf ЯМР и ИК диагностика геометрии, энергии и электронного строения комплексов с водородной связью.pdf “Quick-Silver” from a systematic study of highly luminescent, 2-coordinate, d10 coinage metal complexes..pdf 三嗪环类高能产气衍生物分子设计及性能的理论计算.pdf 化学键的量子化学研究(四).pdf 含氮煤焦还原NO反应路径研究.pdf 基于密度泛函理论的植物甾醇光诱导氧化劣变机理的研究_赵雅婧.caj 溴化咪唑类离子液体对胞嘧啶结构和性质影响的计算研究.pdf 锕系元素的三硫化物AnS3(An=Pa-Pu)的几何结构和键合作用的理论研究.pdf