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Ab Initio Study of Hydration and Proton Dissociation in Ionomer Membranes
Ab Initio Computer Simulation of the Early Stages of Crystallization: Application to Ge2Sb2Te5 Phase-Change Materials
Ab Initio Electron Propagator Calculations on Electron Detachment Energies of Nickel Phthalocyanine Tetrasulfonate Tetraanions
Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies
Ab Initio Electronic and Optical Properties of the N-V(-) Center in Diamond
Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
Ab Initio Study of Hydrogen Migration across n-Alkyl Radicals
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys
Ab Initio Study of Carbon Nanotube Transistor-Based Gas Sensor for NO2 Detection
Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys
Ab Initio NCSM/RGM for Three-Body Cluster Systems and Application to He-4+n+n
Ab Initio QM/MM Excited-State Molecular Dynamics Study of Coumarin 151 in Water Solution
Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
Ab Initio H2O in Realistic Hydrophilic Confinement
Ab Initio Calculation of Dielectric Function in Wurtzite GaN Based on Walter's Model
Ab Initio Description of Open-Shell Nuclei: Merging No-Core Shell Model and In-Medium Similarity Renormalization Group
Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene
Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and Implications for Reactivity under Ambient Conditions
Ab Initio Study of Electronic and Magnetic Properties in TM-Doped Germanene
Ab Initio Excited-State Transient Raman Analysis
Ab Initio Study of Growth Mechanism of 4H-SiC: Adsorption and Surface Reaction of C2H2, C2H4, CH4, and CH3
Ab Initio Crystal Field for Lanthanides
Ab Initio Reactive Computer Aided Molecular Design
Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs
Ab Initio Chemical Kinetics for SiHx Reactions with Si2Hy (x=1,2,3,4; y=6,5,4,3; x plus y=7) under a-Si:H CVD Condition
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids
Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX
Ab Initio Simulations To Understand the Leaf-Shape Crystal Morphology of ZIF-L with Two-Dimensional Layered Network
Ab Initio Molecular Dynamic Simulations on Pd Clusters Confined in UiO-66-NH2
Ab Initio Study of Structural and Electronic Properties of (ZnO)(n) "Magical" Nanoclusters n = (34,60)
Ab Initio and Molecular Dynamics-Based Pair Potentials for Lanthanum Hexaboride
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au-8 Clusters
Ab Initio Studies on Structural, Elastic, Thermodynamic and Electronic Properties of FeCrAs under Pressures
Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: GaAun0/- and Ga2Aun0/- (n=1-4)
Ab Initio/GIAO-CCSD(T) investigation of B-11-C-13 NMR chemical shift relationships in trifluoro- and trihydridoborate anions and their isoelectronic neutral alkane derivatives
Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries
Ab Initio Study of Ionized Water Radical Cation (H2O)(8)(+) in Combination with the Particle Swarm Optimization Method
Ab Initio Study of the Effect of Pressure on Structural and Electronic Properties of Crystalline DL-Alanine
Ab Initio Study of Deformation Influence on the Electronic Properties of Graphene Structures Containing One-Dimensional Topological Defects
Ab Initio Simulation of Dissolution Energy and Carbon Activity in fcc Fe
Ab Initio Chemical Kinetics for the Thermal Decomposition of SiH4 (+) Ion and Related Reverse Ion-Molecule Reactions of Interest to PECVD of a-Si:H Films
Ab Initio Investigation of the Structural and Electronic Properties of HgTe/CdTe Superlattices
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine
Ab Initio Molecular Dynamics Simulation of Pressure-Induced Phase Transition in MgS
Ab Initio Study of the Electronic and Vibrational Structures of Tetragonal Cadmium Diarsenide
Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy
Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O-2 Cathode Surface
Ab Initio Study of Electronic Transport in Cubic-HfO2 Grain Boundaries
Ab Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)
Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
Ab Initio Study of Stability of Na2Fe2(SO4)(3), a High Potential Na-Ion Battery Cathode Material
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase
Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Ab Initio Study of Ferromagnetism Induced by Electronic Hole Localization in Al-Doped alpha-SiO2
Ab Initio Studies of the Diffusion of Intrinsic Defects and Silicon Dopants in Bulk InAs
Ab Initio energetics of SiO bond cleavage
Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2
Ab Initio Investigations of Structural, Elastic, Mechanical, Electronic, Magnetic, and Optical Properties of Half-Heusler Compounds RhCrZ (Z = Si, Ge)
Ab Initio Molecular Dynamics Studies of Pb (m) Sb (n) (m plus n ae<currency> 9) Alloy Clusters
Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule
Ab Initio Investigation on Structural, Elastic and Electronic Properties of eta-Phase Cu4.5Ni1Au0.5Sn5 and Cu5Ni1Sn4.5In0.5 Intermetallic Compounds
Ab Initio Potential for H3O+ -%26gt; + H2O: A Step to a Many-Body Representation of the Hydrated Proton?
Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces
Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (alpha-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals
Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1 '-Dimethylstilbene upon S-0 -> S-1 Excitation
Ab Initio Investigation of the Ground States of F2P(S)N, F2PNS, and F2PSN
Ab Initio Modeling Of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation
Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface
Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes
Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals
Ab Interno Trabeculectomy Versus Trabeculectomy for Open-Angle Glaucoma
Ab Initio Chemical Kinetics for the Hydrolysis of N2O4 Isomers in the Gas Phase
Ab Initio Structure Search and in Situ Li-7 NMR Studies of Discharge Products in the Li-S Battery System
Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon
Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI
Ab Initio Molecular Dynamics Study of Dissociation of Water under an Electric Field
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis- and trans-1,2-Difluoroethylene and 1,1-Difluoroethylene
Ab Initio Trajectory Study on Triplet Ketene Photodissociation via Statistical Sampling of the Crossing Seam
Ab Initio Study of Key Branching Reactions in Biodiesel and Fischer-Tropsch Fuels
Ab Initio Studies of Cellulose I: Crystal Structure, Intermolecular Forces, and Interactions with Water