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Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation
Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates
Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster
Ab initio investigation of native point defects in Mg24Y5
Ab initio calculation on self-assembled base-functionalized single-walled carbon nanotubes
Ab initio study of base-functionalized single walled carbon nanotubes
Ab initio study of the elastic properties of TiSi2
Ab initio calculation of vacancies and interstitials in NiSi2
Ab initio study of stability and migration of point defects in copper-graphene layered composite
Ab initio calculations for SrF2 with F- and M-centers
Ab initio local-energy and local-stress analysis of tensile behaviours of tilt grain boundaries in Al and Cu
Ab initio potential-energy surfaces of O-2(X-3 Sigma(-)(g),a (1)Delta(g),b(1)Sigma(+)(g))+O-2(X-3 Sigma(-)(g),a (1)Delta(g),b (1)Sigma(+)(g)): Mechanism of quenching of O-2(a (1)Delta(g))
Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T
Ab initio calculations of sulfur isotope fractionation factor for H2S in aqua-gas system
Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides
Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)
Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
Ab initio study of thermodynamic properties, IR spectra and electrical properties of Cu.OH nanosemiconductor
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
Ab initio calculations on the structural and lattice dynamical properties of TmX (X=As, P) compounds
Ab initio calculations of structural, elastic, and thermodynamic properties of HoX (X=N, O, S and Se)
Ab initio comparative study of the Cu-In and Cu-Sn intermetallic phases in Cu-In-Sn alloys
Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni2In-type intermetallics of the Ni-In-Sn system
Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches
Ab initio study of the structures and hydrogen storage capacity of (H-2)(n)CH4 compound
Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures
Ab initio modeling of Fe(II) adsorption and interfacial electron transfer at goethite (alpha-FeOOH) surfaces
Ab initio determination of excitation energies and magnetic couplings in correlated quasi-two-dimensional iridates
Ab initio calculation of the electronic structure, Fermi surface, and elastic properties of the new 7.5-K superconductor Nb2InC
Ab initio study of magnetic coupling in CaCu3B4O12 (B = Ti, Ge, Zr, and Sn)
Ab initio predictions of stability and electronic properties of cubic rhodium carbides RhCx as dependent on carbon content
Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces
Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles
Ab initio study of spin-spiral noncollinear magnetism in a free-standing Fe(110) monolayer under in-plane strain
Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl
Ab initio studies of hydrogen adatoms on bilayer graphene
Ab initio total energy calculation of the dynamical stability of noble metal carbides
Ab initio study of PrAg intermetallic compound
Ab initio, nonlocal pseudopotential, and full-zone k . p computation of the electronic structure of wurtzite BeO
Ab initio calculation of electronic and optical properties of metallic tin
Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC
Ab initio calculations on the hydrogen bonding interactions among pseudoephedrinium cation isomers and methacrylic acid
Ab initio theory of the lattice thermal conductivity in diamond
Ab initio Calculations of Intrinsic Point Defects in ZnSb
Ab initio thermodynamics of lithium oxides: from bulk phases to nanoparticles
Ab initio studies of effect of intercalation on the properties of single walled carbon and gallium phosphide nanotubes
Ab initio comparative study of the structural, elastic and electronic properties of SnAMn(3) (A = N, C) antiperovskite cubic compounds
Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides
Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding
Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure
Ab initio calculations on structural, elastic and dynamic stability of CdO at high pressures
Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BNxAs1-x alloys
Ab initio investigations of dioctahedral interlayer-deficient mica: modelling 1M polymorphs of illite found within gas shale
Ab initio investigations of magnetic properties of FeCo monolayer alloy films on Rh(001)
Ab initio characterization of transition-metal-doped Si nanocrystals
Ab initio no-core full configuration calculations of light nuclei
Ab initio coupled-cluster and configuration interaction calculations for O-16 using the V-UCOM interaction
Ab initio prediction of half-metallic ferromagnetic metamaterials composed of alkali metals with nitrogen
Ab initio calculation of magnetic circular dichroism
Ab initio calculation of the structural and elastic properties, anisotropy, and hardness of nitrogen-doped diamond
Ab initio investigations on ballistic transport through carbon atomic chains attached to armchair and zigzag edged graphene electrodes
Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate
Ab initio dynamics of field emission from diamond surfaces
Ab initio calculation of the bias-dependent transport properties of Mn-12 molecules
Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires
Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes
Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4
Ab initio investigations of phonons and superconductivity in the cubic Laves structures LaAl2 and YAl2
Ab initio electron diffraction structure analysis of zeolites - direct methods determination of NaY
Ab initio neutron crystallography by the charge flipping method
Ab initio identification of human microRNAs based on structure motifs
Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4
Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn(2)TiZ Heusler compounds
Ab initio study of the role of niobium oxides as catalysts in magnesium hydride
Ab initio study on stacking sequences, free energy, dynamical stability and potential energy surfaces of graphite structures
Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7 under high pressure
Ab initio study of unzipping processes in carbon and boron nitride nanotubes under atomic oxygen impact
Ab initio study of Kr in hcp Ti: Diffusion, formation and stability of small Kr-vacancy clusters
Ab initio static and molecular dynamics studies of helium behavior in beryllium
Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein
Ab initio investigation of Al/Mo2B interfacial adhesion
Ab initio characterization of the electronic properties of PbTe quantum dots embedded in a CdTe matrix