Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2
Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2-H2O systems
Ab initio thermodynamics of zirconium hydrides and deuterides
Ab initio molecular dynamics study of high-pressure melting of beryllium oxide
Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure
Ab initio Calculations of Electron-Impact Excitation Cross Sections for N-2 Molecule
Ab initio investigation of a new boron nitride allotrope
Ab initio density functional theory study of non-polar (10(1)over-bar0), (11(2)over-bar0) and semipolar {20(2)over-bar1} GaN surfaces
Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W
Ab initio investigation of the first hydration shell of protonated glycine
Ab initio study of multiferroic BiFeO3 (110) surfaces
Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7
Ab initio calculations on magnetism induced by composite defects in magnesium oxide
Ab initio calculation of the potential energy curves and spectroscopic properties of BP molecule
Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory
Ab initio interface configuration determination for beta '' in Al-Mg-Si: Beyond the constraint of a preserved precipitate stoichiometry (vol 81, pg 617, 2014)
Ab initio study of structural and electronic properties of zigzag graphene nanoribbons on hexagonal boron nitride
Ab initio calculations of elastic properties of Fe-Cr-W alloys
Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys
Ab initio calculation of x-ray absorption of iron up to 3 Mbar and 8000 K
Ab initio self-consistent Gorkov-Green%26apos;s function calculations of semi-magic nuclei: Numerical implementation at second order with a two-nucleon interaction
Ab initio study of stacking faults and deformation mechanism in C15 Laves phases Cr2X (X = Nb, Zr, Hf)
Ab initio study of V2CuAl as a new ternary Heusler alloy
Ab initio chemical kinetics for the HCCO plus OH reaction
Ab initio calculations of mechanical stability of bcc Cu under pressure
Ab initio interface configuration determination for beta" in Al-Mg-Si: Beyond the constraint of a preserved precipitate stoichiometry
Ab initio study of the effects of interfacial structure on the ferroelectric, magnetic, and magnetoelectric coupling properties of Fe/BaTiO3 multiferroic tunnel junctions
Ab initio theory of moire superlattice bands in layered two-dimensional materials
Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
Ab initio structure determination of interlayer expanded zeolites by single crystal rotation electron diffraction
Ab initio simulation of electronic and mechanical properties of aluminium for fatigue early feature investigation
Ab initio study of the anion vacancy on anatase TiO2 (101) surface
Ab initio study on magnetism at TiO2/SrTiO3 interface
Ab initio study of the hypercloso boron hydrides BnHn and BnHn-. Exceptional stability of neutral B13H13
Ab initio calculation study on conformation and vibrational frequencies of 3-methyl-3-penten-2-one
Ab initio study of Schottky barriers at metal-nanotube contacts
Ab initio modeling of the interaction of electron beams and single-walled carbon nanotubes
Ab initio and Raman study of medium range ordering in GeSe2 glass
Ab initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clusters
Ab initio study of edge effect on relative motion of walls in carbon nanotubes
Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4
Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules
Ab initio studies of early stages of nitride growth process on silicon carbide
Ab initio calculations on the effect of Mn substitution in the kappa-carbide Fe3AlC
Ab initio study of rare gas halides
Ab initio study of ion-pair states of I-2 molecule
Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations
Ab initio investigation of tensile strengths of metal(111)/alpha-Al2O3(0001) interfaces
Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
Ab initio studies of the short-range atomic structure of liquid iron-carbon alloys
Ab initio simulations of light propagation in silver cluster nanostructures
Ab initio multireference in-medium similarity renormalization group calculations of even calcium and nickel isotopes
Ab initio studies of thermodynamic and electronic properties of phosphorene nanoribbons
Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
Ab initio calculations of the 2p(3/2)-2p(1/2) fine-structure splitting in boronlike ions
Ab initio calculations of the electron-phonon interaction and characteristics of large polarons in rutile and anatase
Ab initio study of the fracture energy of LiFePO4/FePO4 interfaces
Ab initio calculation of transport and optical properties of aluminum: Influence of simulation parameters
Ab initio calculations and validation of the pH-dependent structures of the His37-Trp41 quartet, the heart of acid activation and proton conductance in the M2 protein of Influenza A virus
Ab initio study of Tl on Si(111)-(3x1) surface
Ab initio investigation of spin-filter effects in GaN nanowires with transitional metal impurities
Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE] (x)
Ab initio and kinetic Monte Carlo simulation study of lithiation in crystalline and amorphous silicon
Ab initio calculations of thermal conductivity of metals with hot electrons
Ab initio calculation of fundamental properties of Ca(x)Mg(1-x)A (A=Se and Te) alloys in the rock-salt structure
Ab initio study of InxGa1-xN-Performance of the alchemical mixing approximation
Ab initio study of the structural, elastic, thermodynamic, electronic and vibration properties of TbMg intermetallic compound
Ab initio molecular dynamics study of the free surface of liquid Hg
Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex
Ab initio molecular dynamics simulation of interstitial diffusion in Ni-Cr alloys and implications for radiation induced segregation
Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites
Ab initio-aided CALPHAD thermodynamic modeling of the Sn-Pb binary system under current stressing
Ab initio study of mechanical stability, thermodynamic and elastic properties of Rh, RhH, and RhH2 under high temperature and pressure
Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN
Ab initio prediction of the Li5Ge2 Zintl compound
Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties
Ab initio assessment of graphene nanoribbons reactivity for molecule adsorption and conductance modulation: nitrogen dioxide nanosensor
Ab initio electronic properties of dual phosphorus monolayers in silicon
Ab initio characterization of layered MoS2 as anode for sodium-ion batteries
Ab initio and classical simulations of the temperature dependence of zeolite pore sizes
Ab interno stenting procedures
Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves