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Ab initio vibrational and dielectric properties of YVO4
Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe22+
Ab initio rovibrational spectra of BeH22+, BeHD2+ and BeD22+
Ab initio study of the surface properties and ideal strength of (100)silicon thin films
Ab initio-based exciton model of amide I vibrations in peptides: Definition, conformational dependence, and transferability
Ab initio relativistic many-body calculation of hyperfine splittings of (113)Cd(+)
Ab initio study of the photochemistry of aminopyrimidine
Ab initio study of a mechanically gated molecule: From weak to strong correlation
Ab initio study of the nonlinear optical susceptibility of TeO2-based glasses
Ab initio study of low-dimensional quantum spin systems Sr3NiPtO6, Sr3CuPtO6, and Sr3NiIrO6
Ab initio study of electronic properties in polymorphs of compound Ti3SiC2 and Ti3GeC2
Ab initio study of Ti3Si0.5Ge0.5C2 under pressure
Ab initio investigation on the phase stability of Ti3SiC2, Ti3Si0.5Ge0.5C2, and Ti3GeC2 at high pressures
Ab initio study of topological surface states of strained HgTe
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice
Ab initio study of small AunPd2 (n=1-4) clusters
Ab initio study of B-32 clusters: competition between spherical, quasiplanar and tubular isomers
Ab initio design of high-k dielectrics: LaxY1-xAlO3
Ab initio study on the carbon nanotube with various degrees of functionalization
Ab initio prediction of environmental embrittlement at a crack tip in aluminum
Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase
Ab initio-based approach to adsorption-desorption behavior on the InAs(1 1 1)A heteroepitaxially grown on GaAs substrate
Ab initio virial equation of state for argon using a new nonadditive three-body potential
Ab initio calculations of the wolframite MnWO4 under high pressure
Ab initio prediction of pressure-induced structural phase transitions of CrVO4-type orthophosphates
Ab initio calculation of fundamental properties of CdxZn1-xTe ternary alloys in the zinc-blende structure
Ab initio investigations of native and protonic point defects in Mg2SiO4 polymorphs under high pressure
Ab initio equation of state for the body-centered-cubic phase of iron at high pressure and temperature
Ab initio treatment of gas phase GeO2+ doubly charged ion
Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
Ab initio calculations of non-stoichiometric copper nitride, pure and with palladium
Ab initio study on a chain model of the Cr-8 molecular magnet
Ab initio calculation of phonon dispersions in size-mismatched disordered alloys
Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
Ab initio and thermodynamic modelling of alloying effects on activity of sacrificial aluminium anodes
Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs
Ab initio study of Al-Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks
Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures
Ab initio study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and acetylene: Pull effect on complex formation
Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes
Ab initio potential energy curve of F-2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces
Ab initio determination of geometries and vibrational characteristics of building blocks of organic super-conductors: TTF and its derivatives
Ab initio calculations of proton transfer in dimethylformamide-phosphoric acid complexes of 1: 1 composition
Ab initio comprehensive conformational analysis of 2 '-Deoxyuridine, the biologically significant DNA minor nucleoside, and reconstruction of its low-temperature matrix infrared spectrum
Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes
Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles
Ab initio Calculation of the Electronic Structure of the Strontium Hydride Ion (SrH+)
Ab initio based multiscale modelling for materials science
Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters
Ab initio study of energy band structures of GaAs nanoclusters
Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
Ab initio study of the chemical states of water on Cr2O3(0001): From the isolated molecule to saturation coverage
Ab initio thermodynamics of deposition growth: Surface terminations of TiC(111) and TiN(111) grown by chemical vapor deposition
Ab initio study of native point-defects in CoSb3: Understanding off-stoichiometric doping properties
Ab initio and perturbation treatment studies in different dielectric media
Ab initio thermodynamics of intrinsic oxygen vacancies in ceria
Ab initio study of phonon-induced denhasina of electronic excitations in narrow graphene nanoribbons
Ab initio calculations of structural and magnetic properties of Fe(001)/MgO(001)/Fe(001) magnetic tunnel junction with interfacial Mg vacancy
Ab initio electronic structure, optical, and magneto-optical properties of MnGaAs digital ferromagnetic heterostructures
Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide
Ab initio kinetic Monte Carlo model of ionic conduction in bulk yttria-stabilized zirconia
Ab initio calculations of the generalized stacking fault energy in aluminium alloys
Ab initio calculation of strain effect on the magnetic properties of the thiogermanate [(CH3)(4)N](2)FeGe4S10
Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1-xFex)SiO3
Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)
Ab initio investigation of structural and electronic properties of zinc blende AlN1-xBix alloys
Ab initio study of stoichiometric gallium phosphide clusters
Ab initio study of the surface properties and nanoscale effects of LiMnPO(4)
Ab initio X(1)0(+) ground state potential curves of Pb center dot center dot center dot RG dimers (RG = He, Ne, Ar) including spin-orbit effects. Simulation of diffusion coefficients
ab initio Large Unit Cell Calculations of Electronic Structure of Cubic Boron Nitride Nanocrystals
Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds
Ab initio thermodynamic study of the reaction of CF2Cl2 and CHF2ClCFCs species with OH radical
Ab initio Study of Atomic Hydrogen on ZnO Surfaces
Ab initio study of magnetism at the TiO2/LaAlO3 interface
Ab initio prediction of low-temperature phase diagrams in the Al-Ga-In-As system, MAs-M ' As (M, M ' = Al, Ga or In) and AlAs-GaAs-InAs, via the global study of energy landscapes
Ab initio analysis of the tight-binding parameters and magnetic interactions in Na2IrO3
Ab initio quantum chemical studies of reaction mechanism for CH2CO with NCO
Ab initio quantum chemical studies of reaction mechanism for CN with CH2CO
Ab initio calculations of cohesive energies of Fe-based glass-forming alloys
Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid
Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO