Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
Ab initio study of Li adsorption in carbon nanotubes functionalized with amine and carboxyl groups
Ab initio study of the intermetallics in Nb-Si binary system
Ab initio no core full configuration approach for light nuclei
Ab initio calculations of the Fe(II) and Fe(III) isotopic effects in citrates, nicotianamine, and phytosiderophore, and new Fe isotopic measurements in higher plants
Ab inito and FTIR Studies of HfSiCNO Processed from the Polymer Route
Ab initio investigation of the lower energy candidate structures for (H2O)(5)+ water cluster
Ab initio energetics of charge compensating point defects: A case study on MgO
Ab initio reversible addition-fragmentation chain transfer emulsion polymerization of styrene/butyl acrylate mediated by poly(acrylic acid)-block-polystyrene trithiocarbonate
Ab initio and perturbative calculations of the electric susceptibility of atomic hydrogen
Ab initio construction of the 2-point velocity difference PDF for incompressible Navier-Stokes fluids
Ab initio investigation of surface phonons on the (001) surface of ZrC
Ab initio study of the unusual thermal transport properties of boron arsenide and related materials
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Ab initio study of breakdown of the Condon approximation in the F-2 Sigma(+)-A(2)Pi electronic transition of AlO
Ab initio investigations of the phase stability in tantalum carbides
Ab initio potential energy surface for the nitrogen molecule pair and thermophysical properties of nitrogen gas
Ab initio and classical molecular dynamics simulations of N-2 desorption from TiN(001) surfaces
Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure
Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 x 1) surface
Ab initio calculation of anisotropic interfacial excess free energies
Ab initio thermal transport in compound semiconductors
Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: Unravelling initial stage of graphene growth via a CVD technique
Ab initio synthesis of single-layer III-V materials
Ab initio DFT plus U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states
Ab initio protein modelling reveals novel human MIT domains
Ab initio calculation of valley splitting in monolayer delta-doped phosphorus in silicon
Ab initio ro-vibronic spectroscopy of SiCCl ((X)over-tilde(2)Pi)
Ab initio calculations of characteristic lengths of crystalline materials in first strain gradient elasticity
Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium
Ab initio Study of H-2 Associative Desorption on Ad-Dimer Reconstructed Si(001) and Ge(001)-(2x1) Surfaces
Ab initio-based prediction and TEM study of suicide precipitation in titanium
Ab initio no core shell model
Ab intio and kinetic study on CH3 radical reaction with H2CO
Ab initio calculation of magnetic properties of p-block element doped ZnO
Ab initio study of electronic structure and magnetic properties in ferromagnetic Be1-xMnxSe and Be1-xMnxTe alloys
Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids
Ab initio quantum study of the photodynamics and absorption spectrum for the coupled 1 (1)A(2) and 1 B-1(1) states of SO2
Ab initio study of the cyclodimerization of uracil through butane-like and oxetane-like conical intersections
Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys
Ab initio simulation of heat transfer through a mixture of rarefied gases
Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism
Ab initio perspective of the aOE (c) 110 > symmetrical tilt grain boundaries in bcc Fe: application of local energy and local stress
Ab initio-driven trajectory-based nuclear quantum dynamics in phase space
Ab initio structural and spectroscopic study of HPSx and HSPx (x=0,+1,-1) in the gas phase
Ab initio study of the surface properties of austenitic stainless steel alloys
Ab initio model of optical properties of two-temperature warm dense matter
Ab initio study of structural, electronic and optical properties of ternary CdO1-xSex alloys using special quasi-random structures
Ab initio thermodynamic model of Cu2ZnSnS4
Ab initio study of gallium stabilized delta-plutonium alloys and hydrogen-vacancy complexes (vol 26, 235502, 2014)
Ab initio study of gallium stabilized delta-plutonium alloys and hydrogen-vacancy complexes
Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials
Ab initio calculations of band structure of solid solutions of copper and silver chalcogenides
Ab initio study of 1,3-dioxanes formation from formaldehyde dimer and alkenes
Ab initio calculation of ICD widths in photoexcited HeNe
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Ab initio calculation of finite-temperature charmonium potentials
Ab initio self-consistent total-energy calculations within the EXX/RPA formalism
Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses
Ab initio study of electron and hole transport in pure and doped MnO and MnO:ZnO alloy
Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies
Ab initio predictions of atomic properties of element 120 and its lighter group-2 homologues
Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction
Ab initio study of electronic effects in the ZnO/TiO2 core/shell interface: application in dye sensitized solar cells
Ab initio studies of two pyrimidine derivatives as possible photo-switch systems
Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe
Ab initio calculations of thermal radiative properties: The semiconductor GaAs
Ab initio metadynamics study on hydronium ion dynamics at acid-functionalized interfaces: effect of surface group density
Ab initio dynamics trajectory study of the heterolytic cleavage of H-2 by a Lewis acid [B(C6F5)(3)] and a Lewis base [P(tBu)(3)]
Ab initio study of low-temperature magnetic properties of double perovskite Sr2FeOsO6
Ab initio study of the stable phases of 1:1 tantalum nitride
Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -%26gt; ClPH2 + Cl- reaction
Ab initio DFT study of 6-mercapto-hexane SAMs: effect of Au surface defects on the monolayer assembly
Ab initio study of metastability of Eu3+ defect complexes in GaN
Ab initio Investigations of Carbon Atoms Adsorbed on alpha-Al2O3 Surfaces in Relation to Graphene Growth
Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M = Mg, Ni, Zn)
Ab initio Study on Spectral Properties of Charge-Compensated Ce3+ in NaF
Ab initio studies of Th3N4, Th2N3 and Th2N2(NH)
Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN
Ab initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphate
Ab initio theory of electron-phonon mediated ultrafast spin relaxation of laser-excited hot electrons in transition-metal ferromagnets
Ab initio characterization of the quantum linear-zigzag transition using density matrix renormalization group calculations
Ab initio prediction of SiC nanotubes with negative strain energy