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Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes
Ab Initio Investigation about the Possibility of Ferromagnetism Induced by Boron Vacancy in BN Nanotubes
Ab Initio Kinetic Simulation of Gas-Phase Experiments: Tautomerization of Cytosine and Guanine
Ab Initio Determination of Thermal Conductivity of Dense Hydrogen Plasmas
Ab Initio Study of Lithium-Bonded Complexes with Carbene as an Electron Donor
Ab Initio Calculations on the Formation and Rearrangement of Spiropentane
Ab Initio GW Many-Body Effects in Graphene
Ab Initio Calculations in Chemistry after 28 Years
Ab Initio Simulations of the K-Edge Shift along the Aluminum Hugoniot
Ab Initio investigation of structures and stability of GanPm (n = 1-3, m = 1-4) clusters (Retraction of vol 53, pg 1056, 2004)
Ab Initio direct classical trajectory investigation on the SN2 reaction of F- with NH2F: Nonstatistical central barrier recrossing dynamics
Ab Initio Computational Method for Classical Valence Bond Theory
Ab Initio Study on the Structural and Magnetic Properties of Co-Pd and Co-Pt Linear and Zigzag Nanowires
Ab Initio Calculations of Hydroxyl Impurities in CaF2
Ab Initio Calculations of the Transfer and Aggregation of F Centers in CaF2
Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n=1, 2, m=1-6)
Ab Initio Calculation of M-H Bond Dissociation Energies of Cr-Group Metal Hydrides
Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 (n=2-4) Clusters
Ab Initio Study of Mechanism of Forming Spiro-Heterocyclic Ring Compound Involving Si and Ge from Dichlorosilylene Germylidene (Cl2Si=Ge:) and Acetone
Ab Initio Investigation on a New Class of Binuclear Superalkali Cations M2Li2k+1+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+)
Ab Initio Electronic Gaps of Ge Nanodots: The Role of Self-Energy Effects
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
Ab Initio Calculations for Decomposition Mechanism of CH3O(CH2CH2O)(N)CH3 (N=1-4) by the Attack of O-2(-) Anion
Ab Initio Calculations of Thermal Decomposition Mechanism of LiPF6-Based Electrolytes for Lithium-Ion Batteries
Ab Initio Molecular Dynamics Study of the Reaction of U+ and U2+ with H2O in the Gas Phase: Direct Classical Trajectory Calculations
Ab Initio Study of the Friction Mechanism of Fluorographene and Graphane
Ab Initio MRCI plus Q Study on Low-Lying States of CS Including Spin-Orbit Coupling
Ab Initio Chemical Kinetics for H plus NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces
Ab Initio Studies of the Structure and Spectroscopy of CHNMg Stoichiometry Molecules and van der Waals Complexes
Ab Initio Study of Mechanism of Forming Spiro-Ge-Heterocyclic Ring Compound From Cl2Ge=Ge: and Formaldehyde
Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System
Ab Initio Elasticity of Poly(lactic acid) Crystals
Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution
Ab Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces
Ab Initio Investigation of Strain Dependent Atomistic Interactions at Two Tropocollagen-Hydroxyapatite Interfaces
Ab Initio Analysis of All Income Society Classes in the European Union
Ab Initio Investigation of Bi-Rich Bi1-xSbx Alloys
Ab Initio Study of Proton Transfer and Interfacial Properties in Phosphoric Acid-Doped Polybenzimidazole
Ab Initio Electronic Properties of Monolayer Phosphorus Nanowires in Silicon
Ab Initio Molecular Dynamics Study of the Very Short O-H center dot center dot center dot O Hydrogen Bonds in the Condensed Phases
Ab Initio structure prediction for Escherichia coli: towards genome-wide protein structure modeling and fold assignment
Ab Initio Analysis of Silicon Nano-Clusters
Ab Initio Investigation of the Thermal Decomposition of n-Butylcyclohexane
Ab Initio Study of Thermodynamic Properties of Lithium, Sodium, and Potassium Sulfates
Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two-Plus-Three-Nucleon Interactions
Ab Initio Coupled-Cluster Effective Interactions for the Shell Model: Application to Neutron-Rich Oxygen and Carbon Isotopes
Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z = LiH, HNC, HF, HCN, HCl, CIF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction
Ab Initio Thermodynamic Modeling of Electrified Metal-Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials
Ab Initio Chemical Kinetics for the Unimolecular Decomposition of Si2H5 Radical and Related Reverse Bimolecular Reactions
Ab Initio Calculation of the Spectrum and Structure of O-16
Ab Initio Study of the Vibrational Signatures for the Covalent Functionalization of Graphene
Ab Initio Molecular Dynamics Study of the Aqueous HOO- Ion
Ab Initio Calculations of Structural, Electronic, and Mechanical Stability Properties of Magnesium Sulfide
Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams
Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport
Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih
Ab Initio Study of Molecular Interactions in Cellulose I alpha
Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50)
Ab Initio Thermal Rate Calculations of HO + HO = O(P-3) + H2O Reaction and Isotopologues
Ab Initio calculations of the lattice dynamics and the ferroelectric instability of the BiFeO3 multiferroic
Ab Initio Electronic Circular Dichroism of Fullerenes, Single-Walled Carbon Nanotubes, and Ligand-Protected Metal Nanoparticles
Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB
Ab Initio Quantum Study of Nonadiabatic S-1-S-2 Photodynamics of s-trans-Butadiene
Ab Initio Molecular Dynamics Simulation of the Dissociation of Ethanol on a Nickel Cluster: Understanding the Initial Stage of Metal-Catalyzed Growth of Carbon Nanotubes
Ab Initio Studies on the Photophysics of Uric Acid and Its Monohydrates: Role of the Water Molecule
Ab Initio Study of Electroweak Responses of He-4
Ab Initio Study of Electronic Structure, Quantum Transport and Optical Absorption Properties of Polyacene Quinone Radical Polymers
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation
Ab Initio and Monte Carlo Approaches For the Magnetocaloric Effect in Co- and In-Doped Ni-Mn-Ga Heusler Alloys
Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach
Ab Initio Investigation of Ground-State Properties of Group-12 Fluorides
Ab Initio Study of the Mechanism of Forming a Spiro-Si-heterocyclic Ring Compound Involving Ge from Cl2Ge=Si: and Formaldehyde
Ab Initio Modeling of the Effect of Oxidation Coupled with HnO Deprotonation on Carboxylate Ligands in Mn/Ca Clusters
Ab Initio Molecular Dynamics Simulations of Ti-2 on C-20 Collisions and C20Ti2 Configurations
Ab Initio Calculations of the Energy Dependence of Si-O-Si Angles in Silica and Ge-O-Ge Angles in Germania Crystalline Systems
Ab Initio Study of H-2 Nuclear Quadrupole Coupling Constants in Deuterated Crystalline Oxalic Acid Dehydrated Polymorphs
Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies
Ab Initio Chemical Kinetics for SiH2 + Si2H6 and SiH3 + Si2H5 Reactions and the Related Uninnolecular Decomposition of Si3H8 under a-Si/H CVD Conditions
Ab Initio MP2 and Density Functional Theory Computational Study of AcAlaNH(2) Peptide Hydration: A Bottom-Up Approach
Ab Initio Atomistic Thermodynamics of Water Reacting with Uranium Dioxide Surfaces
Ab Initio Chemical Kinetics for Reactions of H Atoms with SiHx (x=1-3) Radicals and Related Unimolecular Decomposition Processes