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Ab Initio Prediction of Surface Stability of Fluorite Materials and Experimental Verification
Ab Initio Calculation of the Gilbert Damping Parameter via Linear Response Formalism
Ab Initio/GIAO-CCSD(T) Calculated C-13-B-11 NMR Chemical Shift Relationships in Isoelectronic Hypercoordinate Carbonium and Boronium As Well As Carbenium and Borenium Ions
Ab Initio MCSM Calculation for Reduced Matrix Elements of E2 Operator for A=10 Nuclei
Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects
Ab Initio Description of the Exotic Unbound He-7 Nucleus
Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules
Ab Initio Simulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials
Ab Initio Calculations and Measurements of Thermoelectric Properties of V2O5 Films
Ab Initio Calculations of the Conformational Preferences of 1,3-Oxathiane S-Oxide and its Analogs Containing S and SE Atoms-Evidence for Stereoelectronic Interactions Associated with the Anomeric Effects
Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water
Ab Initio Study of the Adsorption of CO2 on Functionalized Benzenes
Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid
Ab Initio Nuclear Structure Theory: From Few to Many
Ab Initio Investigations on the Stabilities of AuOn (q-) ( q=0 to 3; n=1 to 4) Species: Superhalogen Behavior of AuOn ( n >= 2) and Their Interactions with an Alkali Metal
Ab Initio Study of the Endohedral Fullerene PbH4@C-60
Ab Initio Molecular Dynamics Study of Ethylene Adsorption onto Si(001) Surface: Short-Time Fourier Transform Analysis of Structural Coordinate Autocorrelation Function
Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes
Ab Initio Calculations of the Structural and Electronic Properties of Ca2La3Sb3O14 Weberite at Ambient and Elevated Hydrostatic Pressure
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
Ab Initio Chemical Synthesis of Designer Metal Phosphate Frameworks at Ambient Conditions
Ab Initio Spectroscopic Study for the NaRb Molecule in Ground and Excited States
Ab Initio Simulations for the Ion-Ion Structure Factor of Warm Dense Aluminum
Ab Initio Description of p-Shell Hypernuclei
Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer
Ab Initio Prediction of Proton NMR Chemical Shifts in Imidazolium Ionic Liquids
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green%26apos;s Function Theory Calculations on Peridinin
Ab Initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine
Ab Initio Kinetics for Thermal Decomposition of (CH3NNH2)-N-center dot, cis-(CH3NHNH)-H-center dot, trans-(CH3NHNH)-H-center dot, and (CH2NNH2)-H-center dot Radicals
Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Ab Initio Treatment of Ion-Induced Charge Transfer Dynamics of Isolated 2-Deoxy-D-ribose
Ab Initio Study on a Novel Photocatalyst: Functionalized Graphitic Carbon Nitride Nanotube
Ab Initio Analysis of Auger-Assisted Electron Transfer
Ab Initio Study on the Size and Chirality Effects on the Encapsulation of Tetrafluorotetracyano-p-quinodimethane inside Carbon Nanotubes
Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters
Ab Initio Study of Guanine Damage by Hydroxyl Radical
Ab Initio Investigation of Crystalline and Amorphous GeTe Doped with Magnetic Impurities
Ab Initio Molecular Dynamics Study of the Reaction between Th+ and H2O
Ab Initio Comparison of Bonding Environments and Threshold Behavior in GexAs10Se90-x and GexSb10Se90-x Glass Models
Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+ n=0-2)
Ab Initio Computational Studies of Mg Vacancy Diffusion in Doped MgB2 Aimed at Hydriding Kinetics Enhancement of the LiBH4 + MgH2 System
Ab Initio Study of Temperature, Humidity, and Covalent Functionalization-Induced Bandgap Change of Single-Walled Carbon Nanotubes
Ab Initio Reaction Kinetics of CH3O(C) over dot(=O) and CH2O(C) over dot(=O)H Radicals
Ab Initio Study of CH4, CH3, and CO2 Affinity to the (001) MgO Surface
Ab Initio Calculations of the Structural, Electronic and Elastic Properties of the MZN(2) (M = Be, Mg; Z = C, Si) Chalcopyrite Semiconductors
Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
Ab Initio/GIAO-CCSD(T) C-13 NMR Study of the Rearrangement and Dynamic Aspects of Rapidly Equilibrating Tertiary Carbocations, C6H13+ and C7H15+
Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Ab Initio Calculations on the Structural, Mechanical, Electronic, Dynamic, and Optical Properties of Semiconductor Half-Heusler Compound ZrPdSn
Ab Initio, Embedded Local-Monomer Calculations of Methane Vibrational Energies in Clathrate Hydrates
Ab Initio Study of Carbon Impurities in Cu2ZnSnS4
Ab Initio Structure Determination and Photoluminescent Properties of an Efficient, Thermally Stable Blue Phosphor, Ba2Y5B5O17:Ce3+
Ab Initio Investigation on the Effect of Transition Metals Doping and Vacancies in WO3
Ab Initio Investigation of the Structural, Electronic and Optical Properties of Cubic GaAs1-x P (x) Ternary Alloys Under Hydrostatic Pressure
Ab Initio and Phenomenological Modeling of the Phonon Spectrum of Superhard cp-BC2N
Ab Initio Prediction of Half-Metallic Ferrimagnetism in the MnTiZ (Z = S, Se, Te) Half-Heusler Compounds
Ab Initio Calculation of Structure and Thermodynamic Properties of Zintl Aluminide SrAl2
Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals
Ab Initio Simulations of the Structure of Thin Water Layers on Defective Anatase TiO2(101) Surfaces
Ab Initio Unimolecular Reaction Kinetics of CH2C(=O)OCH3 and CH3C(=O)OCH2 Radicals
Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz
Ab Initio Molecular Dynamics Simulation Study of Dissociative Electron Attachment to Dialanine Conformers
Ab Initio Study of Internal Conversion through S-1/S-2 and S-2/S-3 Conical Intersections of 6-Acetyl-2-(N,N-dimethylamino)naphthalene
Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials
Ab Initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface
Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways
Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
Ab Initio Chemical Kinetics for the CH3 + O(P-3) Reaction and Related Isomerization-Decomposition of CH3O and CH2OH Radicals
Ab Initio Study of Binary and Ternary Nb-3(X,Y) A15 Intermetallic Phases (X,Y = Al, Ge, Si, Sn)
Ab Initio Studies of Calcium Carbonate Hydration
Ab Initio Calculations of Electronic Properties of Vanadium Oxides
Ab Initio Calculation of Anion Proton Affinity and Ionization Potential for Energetic Ionic Liquids
Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO2 Interface in Quantum Dot-Sensitized Solar Cells
Ab Initio Water Pair Potential with Flexible Monomers
Ab Initio, Mean Field and High-Temperature Series Expansion Calculation Study of Structural Stability and Magnetism of MnHg
Ab Initio Study of Strain Effects on the Quasiparticle Bands and Effective Masses in Silicon
Ab Initio Prediction of the Diversity of Second Harmonic Generation from Pharmaceutically Relevant Materials
Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel