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Ab Initio Calculation of Interatomic Potentials in Ga-Stabilized delta-Pu Alloys
Ab Initio and Density Functional Theory Study of Keto-Enol Equilibria of Deltic Acid in Gas and Aqueous Solution Phase: A Bimolecular Proton Transfer Mechanism
Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability
Ab Initio Screening of CO2-philic Groups
Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base
Ab Initio Study of Energy Transfer Pathways in Dinuclear Lanthanide Complex of Europium(III). and Terbium(III) Ions
Ab Initio Based conformational study of the crystalline alpha-chitin
Ab Initio Calculation of Molecular Diffraction
Ab Initio Wavenumber Accurate Spectroscopy: (CH2)-C-1 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces
Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
Ab Initio Calculations of Light-Ion Reactions
Ab Initio Theory for Treating Local Electron Excitations in Molecules and its Performance for Computing Optical Properties
Ab Initio Indications for Giant Magnetoelectric Effects Driven by Structural Softness
Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity
Ab Initio Calculation of the Dispersion Interaction between a Polyaromatic Molecule and a Noble Metal Substrate: PTCDA on Ag(110)
Ab Initio Studies of Vacancies in (8,0) and (8,8) Single-Walled Carbon and Boron Nitride Nanotubes
Ab Initio Calculations of the Electronic Structure of Silicon Nanocrystals Doped with Shallow Donors (Li, P)
Ab Initio Studies on the Structural and Electronic Properties of Bismuth Ferrite Based on Ferroelectric Hexagonal Phase and Paraelectric Orthorhombic Phase
Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals
Ab Initio and DFT Studies on Methanol-Water Clusters
Ab Initio Calculation of the Gilbert Damping Parameter via the Linear Response Formalism
Ab Initio Studies of the Characteristics of Hydrogen Bonds Involving Aromatically Bound Hydroxyl and Amino Groups and the Effects of Aromatic Fluorine Substitution on These Interactions
Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl- and CO32- Counteranions
Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width
Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads
Ab Initio Studies of Properties of Small Potassium Clusters
Ab Initio and Dynamics Study of the O(P-3) + NH3 and O(P-3) + N2H4 Reactions at Hyperthermal Collision Energies
Ab Initio Molecular Dynamics Study of H-2 Formation Inside POSS Compounds
Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory
Ab Initio Modeling of Organolithium Equilibria
Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1
Ab Initio Phonon Structure of h-YMnO3 in Low-Symmetry Ferroelectric Phase
Ab Initio Molecular Dynamics Studies of the Liquid-Vapor Interface of an HCl Solution
Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO
Ab Initio Prediction of Protein-Ligand Binding Structures by Replica-Exchange Umbrella Sampling Simulations
Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics
Ab Initio Molecular Dynamics Study of Hydrogen Cleavage by a Lewis Base [tBu(3)P] and a Lewis Acid [B(C6F5)(3)] at the Mesoscopic Level-Dynamics in the Solute-Solvent Molecular Clusters
Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water
Ab Initio Approach for Prediction of Oxide Surface Structure, Stoichiometry, and Electrocatalytic Activity in Aqueous Solution
Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
Ab Initio Molecular Dynamics Study of the Dehydroxylation Reaction in a Smectite Model
Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs
Ab Initio Study on the Thermal Decomposition of CH3CF2O Radical
Ab Initio Transport Calculations for Single-Atom Copper Junctions in the Presence of Hydrogen Chloride
Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates
Ab Initio Electronic Band Structure Calculation of Two-Dimensional Nanoparticles of Gallium Selenide
Ab Initio Computations of Electronic, Mechanical, and Thermal Properties of ZrB2 and HfB2
Ab Initio Insights on the Shapes of Platinum Nanocatalysts
Ab Initio Study of Boron- and Nitrogen-Doped Graphene and Carbon Nanotubes Functionalized with Carboxyl Groups
Ab Initio Study of Carboxylated Graphene
Ab Initio Calculated Thermodynamic Properties of Mo5SiB2 Phase and Nb5SiB2 Phase
Ab Initio Study on the Stability of Ng(n)Be(2)N(2), Ng(n)Be(3)N(2) and NgBeSiN(2) Clusters
Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles
Ab Initio Study of Ge Intercalation in Epitaxial Graphene on SiC(0001)
Ab Initio Thermodynamics Examination of Sulfur Species Present on Rh, Ni, and Binary Rh-Ni Surfaces under Steam Reforming Reaction Conditions
Ab Initio Study of the Mechanism of Cycloaddition Reaction between H2Ge=Ge: and Acetaldehyde
Ab Initio X-ray Absorption Spectroscopy Study of the Solvation Structure of Th(IV), U(IV), and Np(IV) in Aqueous Solution
Ab Initio Modeling Led Annotation Suggests Nucleic Acid Binding Function for Many DUFs
Ab Initio studies of the interaction potential for the Xe-NO(X-2 Pi) van der Waals complex: Bound states and fully quantum and quasi-classical scattering
Ab Initio Study of the Charge-Storage Mechanisms in RuO2-Based Electrochemical Ultracapacitors
Ab Initio Studies on the Electronic Structure and Properties of Aluminum Hydrides that Are Analogues of Boron Hydrides
Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys
Ab Initio Molecular Dynamics investigation of the Coadsorption of Acetaldehyde and Hydrogen on a Platinum Nanocluster
Ab Initio Calculation of the Hoyle State
Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts
Ab Initio Calculation of the Deformation Potentials for Intervalley Phonons in Silicon
Ab Initio Study of Electronic and Magnetic Structure and Structural Phase Transition of (Fe1-xMnx)(2)P1-yGey Alloys
Ab Initio Calculation of Electronic Structure of HCP Zr-Nb and Zr plus Vacancies Alloys
Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments
Ab Initio and All-Atom Modeling of Detergent Organization around Aquaporin-0 Based on SAXS Data
Ab Initio Study of the Structure and Stability of AcFn(3-n)+ Complexes (n=1-7)
Ab Initio Fragment Molecular Orbital Calculations on Specific Interactions Between Aryl Hydrocarbon Receptor and Dioxin
Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane
Ab Initio Studies of the Electronic Structure of L-Cysteine Adsorbed on Ag(111)
Ab Initio Energy Calculations and Macroscopic Rate Modeling of Hydroformylation of Higher Alkenes by Rh-Based Catalyst
Ab Initio Treatment of Charge Exchange in H+ + CH Collisions
Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters
Ab Initio Study of Confinement and Surface Effects in AlN Nanowires
Ab Initio Calculation of Proton Transport in DyPO4
Ab Initio Design of Potent Anti-MRSA Peptides Based on Database Filtering Technology
Ab Initio Calculation of the Electronic Band Structure, Density of States and Optical Properties of alpha-2-Methyl-1-nitroisothiourea