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Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique
Ab Initio Investigation of Surface Chemistry of Alumina ALD on Hydroxylated gamma-Alumina Surface
Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe1-xMnxPt
Ab Initio and High-Temperature Series Expansion Study of Electronic Structure and Magnetic Properties of CoF2
Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
Ab Initio Estimation of NbF6-, NbClF62-, and NbF72- Complexes Stability in Alkali Chloride Melts
Ab Initio and DFT Studies of the Thermal Rearrangement of Trimethylsilyl(methyl)silylene: Remarkable Rearrangements of Silicon Intermediates
Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine
Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)(3)](Cl)(2) in the Low-Spin and in the High-Spin States
Ab Initio conformational analysis of tetrahydro-1,3-oxazine
Ab Initio and Quantum Chemical Topology Studies on the Isomerization of HONO to HNO2. Effect of the Basis Set in QCT
Ab Initio Molecular Dynamics Studies of Tetrasulfur Dynamics Coupling the C-2v Open and D-2h Closed Forms of S-4
Ab Initio Prediction of the Structure and Vibration-Rotation Spectroscopic Properties of Na2OH and K2OH
Ab Initio Structure Determination from Electron Microscopic Images of Single Molecules Coexisting in Different Functional States
Ab Initio Study of Water Interaction with a Cu Surface
Ab Initio Simulations of the Interaction between Water and Defects on the Calcite (10(1)over-bar 4) Surface
Ab Initio Molecular Dynamics with Dual Basis Set Methods
Ab Initio Calculations on the Electronically Excited States of Small Helium Clusters
Ab Initio Calculation of Resonance Raman Cross Sections Based on Excited State Geometry Optimization
Ab Initio Study of the VUV-Induced Multistate Photodynamics of Formaldehyde
Ab Initio Kinetics of Gas Phase Decomposition Reactions
Ab Initio Equation of State of the Organic Molecular Crystal: beta-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models
Ab Initio Two-Phase Molecular Dynamics on the Melting Curve of SiO2
Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties
Ab Initio Quantum Mechanical Study of the O(D-1) Formation in the Photolysis of Ozone between 300 and 330 nm
Ab Initio Molecular Dynamics Simulations of the Adsorption of H-2 on Palladium Surfaces
Ab Initio Calculations of Vibrational Frequencies in a Glassy State of Selenium
Ab Initio Computation of the F-17 Proton Halo State and Resonances in A=17 Nuclein
Ab Initio Chemical Kinetics for SiH3 Reactions with SixH2x+2 (x=1-4)
Ab Initio Chemical Kinetics for the Reaction of an H Atom with Si3H8
Ab Initio Chemical Kinetics for Singlet CH2 Reaction with N-2 and the Related Decomposition of Diazomethane
Ab Initio Chemical Kinetics for the NH2 + HNOx Reactions, Part III: Kinetics and Mechanism for NH2 + HONO2
Ab Initio Chemical Kinetic Study for Reactions of H Atoms with SiH4 and Si2H6: Comparison of Theory and Experiment
Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene
Ab Initio Electron Propagator Methods: Applications to Nucleic Acids Fragments and Metallophthalocyanines
Ab Initio Quantum Mechanical Charge Field Study of Hydrated Bicarbonate Ion: Structural and Dynamical Properties
Ab Initio/GIAO-CCSD(T) Study of the Trimethyl- and Dimethylsilicenium Ions: Structures, Si-29, C-13, and H-1 NMR Chemical Shifts, and IR Spectra
Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface
Ab Initio Study Of Double Oxides ZnX2O4 (X=Al, Ga, In) Having Spinel Structure
Ab Initio Protein Folding Using a Cooperative Swarm of Molecular Dynamics Trajectories
Ab Initio Chemical Kinetic Study on the Reactions of ClO with C2H2 and C2H4
Ab Initio Chemical Kinetic Study on Cl plus ClO and Related Reverse Processes
Ab Initio Study of the Pathways and Barriers of Tricyclo[4.1.0.0(2,7)]heptene Isomerization
Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes
Ab Initio Study of Ternary Complexes A center dot center dot center dot NCH center dot center dot center dot C with A,C = HCN, HF, HCl, CIF, and LiH: Energetics and Spin-Spin Coupling Constants across Intermolecular Bonds
Ab Initio EOM-CCSD Investigation of One-Bond C-C, N-C, and N-N Spin-Spin Coupling Constants in Fluoroazines
Ab Initio Study of Nonadditivity Effects: Spin-Spin Coupling Constants for Tetrafluoroethene in Ternary pi Complexes
Ab Initio Classical Trajectory Study of the Fragmentation of C3H4 Dications on the Singlet and Triplet Surfaces
Ab Initio Studies of Structural and Vibrational Properties of Protonated Water Cluster H7O3+ and Its Deuterium Isotopologues: An Application of Driven Molecular Dynamics
Ab Initio Study of Hydrogen Migration in 1-Alkylperoxy Radicals
Ab Initio Adsorption Thermodynamics of H2S and H-2 on Ni(111): The Importance of Thermal Corrections and Multiple Reaction Equilibria
Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel
Ab Initio Study of Microsolvated Al3+-Aromatic Amino Acid Complexes
Ab Initio Optical Properties of Tribological/Engineering Surfaces
Ab Initio Study of Structural and Electronic Properties of AI(n)N (n=1-22) Clusters
Ab Initio Benchmark Study of Nonadiabatic S-1-S-2 Photodynamics of cis- and trans-Hexatriene
Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
Ab Initio Simulation of the Effects of Hydrogen Concentration on Anatase TiO2
Ab Initio Thermodynamics and Kinetics for Coalescence of Two-Dimensional Nanoislands and Nanopits on Metal (100) Surfaces
Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics
Ab Initio Study of the Adsorption of Small Molecules on Stanene
Ab Initio Characterization of the Electrostatic Complexes Formed by H-2 Molecule and Cr+, Mn+, Cu+, and Zn+ Cations
Ab Initio Theory of Coherent Laser-Induced Magnetization in Metals
Ab Initio Modeling of the IR Spectra of Dicyanoacetylene in the Region 100-4800 cm(-1)
Ab Initio Molecular Dynamics Simulations of Nitrogen/VN(001) Surface Reactions: Vacancy-Catalyzed N-2 Dissociative Chemisorption, N Adatom Migration, and N-2 Desorption
Ab Initio Batch Emulsion RAFT Copolymerization of Styrene and Methyl Methacrylate Mediated by Poly[N-(4-vinylbenzyl)-N,N-Dibutylamine Hydrochloride] Trithiocarbonate: Effect of Monomer Component
Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids
Ab Initio Molecular Dynamics of Dimerization and Clustering in Alkali Metal Vapors
Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer
Ab Initio Chemical Kinetics for the HCCO plus H Reaction
Ab Initio Thermodynamic and Thermophysical Properties of Sodium Metasilicate, Na2SiO3, and Their Electron-Density and Electron-Pair-Density Counterparts
Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
Ab Interno Trabeculectomy With the Trabectome as a Valuable Therapeutic Option for Failed Filtering Blebs
Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer
Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets
Ab Initio Study of Structural, Electronic, and Magnetic Properties of Transition Metal Atoms Intercalated AA-Stacked Bilayer Graphene
Ab Initio Study of Doping Mechanisms in BaTiO3-BiYO3
Ab Initio Values of the Gas Transport Properties of Hydrogen Isotopologues and Helium-Hydrogen Mixtures at Low Density
Ab Initio Study of Elastic Properties of High-Pressure Polymorphs of CO2 Phases II and V
Ab Initio Study of He Migrations in Fcc Au-Ag Alloys
Ab Initio QM/MM Study Shows a Highly Dissociated S(N)2 Hydrolysis Mechanism for the cGMP-Specific Phosphodiesterase-5