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Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures
Ab initio calculation of nuclear-structure corrections in muonic atoms
Ab initio study of the moisture stability of lead iodine perovskites
Ab initio investigation of the lower-energy candidate structures for (H2O)(10)(+) water cluster
Ab initio Computer Simulation of Carbon-Carbon Interactions for Various Spacings in BCC and BCT Lattices of Ferrite and Martensite
Ab initio calculation of electron-impact-ionization cross sections for ions in exotic electron configurations
Ab initio electron-phonon interactions using atomic orbital wave functions
Ab initio intermolecular potential energy surface for the CO2-N-2 system and related thermophysical properties
Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric alpha-Fe2O3
Ab initio magnesium-solute transport database using exact diffusion theory
Ab initio study of the J(pi)=0(+/-) continuum structures in He-4
Ab initio study of adsorption behaviors of molecular adsorbates on the surface and at the edge of MoS2
Ab initio non-adiabatic study of the 4p sigma
B''
(1)sigma(+)(u)
state of H-2
Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd)
Ab initio studies of the van der Waals complex CH4-O-2 center dot CH center dot center dot center dot O and CX center dot center dot center dot O interactions in halomethane XnCH4-n-O-2 complexes (X = F, Cl; n=1, 2, 3)
Ab initio molecular dynamics simulation of self-diffusion in Al-Si binary melts
Ab initio scrutiny of endohedral C-20 fullerenes implanted in between gold electrodes
Ab initio study of ferroelectric BiAlO3 (0001) polar surfaces
Ab initio study of electronic and structural properties of SnO2 nanoparticles under pressure
Ab initio chemical kinetics of the CH2OO + C2F4 reaction
Ab initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak nonlocal screening
Ab interno trabeculectomy with Trabectome: outcomes in African American versus Caucasian patients
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces
Ab interno trabeculectomy in juvenile open-angle glaucoma with 5-year follow-up
Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides
Ab initio study of naphthalene and anthracene elastic properties
Ab initio quantum chemical calculation of electron density, electrostatic potential, and electric field of biomolecule based on fragment molecular orbital method
Ab initio electron density determination directly from solution scattering data
Ab initio calculations of the linear and nonlinear susceptibilities of N-2, O-2, and air in midinfrared laser pulses
Ab initio investigation of the ground and excited states of MoO+,2+,- and their catalytic strength on water activation
Ab initio study of thermodynamic properties of bulk zinc-blende CdS: Comparing the LDA and GGA
Ab initio multiscale simulation of high-order harmonic generation in solids
Ab initio C-13 NMR and structural studies of the (trifluoromethyl)cyclopentyl carbocations
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,-
Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass
Ab initio electronic structure, bonding and optical properties of two relatively new ceramics Hf2Al3C4 and Hf3Al3C5: A comparative study
Ab initio effective deformation potentials of phosphorene and consistency checks
Ab initio molecular dynamics study of fluid H2O-CO2 mixture in broad pressure-temperature range
Ab initio calculations of hydrogen-bonded carboxylic acid cluster systems: Dimer evaporations
Ab initio molecular dynamics simulation of irradiation particles behavior in tungsten
Ab initio calculation of the thermal neutron scattering cross sections of uranium mononitride
Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals
Ab initio study of the electron-phonon coupling at the Cr(001) surface
Ab initio study of mechanism of forming a spiro-Sn-heterocyclic ring compound by cycloaddition reaction of H2C=Sn: and ethylene
Ab initio based interionic potential for silver iodide
Ab initio study of ultrafast laser-induced spin flip, spin-flip transfer, and spin crossover in ComBzn+/0 clusters ( m,n=1,2)
Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H2O) 12+ via particle swarm optimization method
Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster
Ab initio molecular dynamics simulation of the effect of impurities on laser-induced damage of fused silica
Ab initio study of H/O trapping and clustering on U/Al interface
Ab initio phasing of X-ray powder diffraction patterns by charge flipping
Ab initio molecular dynamics simulation of the radiation damage effects of GaAs/AlGaAs superlattice
Ab lnitio Molecular Dynamics Simulations of Structural Properties of Be2+ in Water, Methanol and Ethanol
Ab lnitio Molecular Dynamics Study of Small Alkali Metal Clusters
Ab lnitio Study of the Adsorption of Small Molecules on Metal-Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
Ab lnitio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)
Ab lnitio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures
Ab lnitio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects
Ab lnitio Molecular Dynamics Simulations on the Hydrated Structures of Na+-Nafion Models
Ab lnitio Transient Vibrational Spectral Analysis
Ab lnitio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H-2 Production Electrocatalysts
Ab lnitio Simulations of Copper Oxide Nanowires and Clusters on TiO2 (101) Anatase Surface
Ab lnitio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
Ab lnitio Prediction of NMR Spin Relaxation Parameters from Molecular Dynamics Simulations
Ab lnitio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids
ab plane ac conductivity in the cuprates: Pseudogap effects below T-c
Ab-Externo AAV-Mediated Gene Delivery to the Suprachoroidal Space Using a 250 Micron Flexible Microcatheter
Ab-IL2 fusion proteins mediate NK cell immune synapse formation by polarizing CD25 to the target cell-effector cell interface
Ab-Initio study of Helium-small carbon cage systems
Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes
Ab-Initio calculations of the CO adsorption and dissociation on substitutional Fe-Cu surface alloys relevant to Fischer-Tropsch Synthesis: bcc-(Cu)Fe(100) and fcc-(Fe)Cu(100)
Ab-Initio and Conformational Analysis of a Potent VEGFR-2 Inhibitor: A Case Study on Motesanib
Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia Molecule
Ab-Initio Study of Zigzag Single Wall Carbon Nanotubes
Ab-Initio Study of Isomeric Structures of Ag-n (n=1-5) Nanowires
Ab-Initio Study of Electronic Structure of Martensitic Twin Boundary in Ni2MnGa Alloy
Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas Sensor
Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
Ab-Initio Study of Transition Metal (Ni) Interaction with Zigzag Graphene Nanoribbons
Ab-Initio Study of the Adsorption and Separation of NOx and SOx Gases in Functionalized IRMOF Ligands
Ab-Initio Study of Structural and Electronic Properties of alpha-Ge Nanowires
Ab-Initio Study of Cobalt Impurity Effects on Phonon Spectra, Mechanical and Thermal Properties of Single Wall Carbon Nanotube (5,0)