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Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca2CuO3
Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters
Ab initio study of structural and electronic properties of LiBe compound
Ab initio thermodynamic study of (Ba,Sr)(Co,Fe)O-3 perovskite solid solutions for fuel cell applications
Ab initio crystal structure and charge density distribution of a highly energetic 2,4-dinitrobenzoic acid molecule
Ab initio study of the split silicon-vacancy defect in diamond: Electronic structure and related properties
Ab initio calculations of the ground and excited states of the YN molecule including spin-orbit effects
Ab initio calculation of spin-dependent electron-phonon coupling in iron and cobalt
Ab initio study of hydrogen adsorption on Zn-2(NDC)(2)(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations
Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure
Ab initio Theoretical Study on the 4f(2) and 4f5d Electronic Manifolds of Cubic Defects in CaF2:Pr3+
Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX2: X = S, Se, Te)
Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface
Ab initio studies of structural, elastic and thermal properties of copper indium dichalcogenides (CuInX2: X = S, Se, Te)
Ab initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional
Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo
Ab initio study of phase competition in (La1-c,Sr-c)CoO3 solid solutions
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments
Ab initio study of ion replacement in Spinach plastocyanin protein
Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems
Ab initio nanoplasmonics: The impact of atomic structure
Ab initio and anion photoelectron studies of Rh-n (n=1-9) clusters
Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes
Ab initio transport coefficients of Ar+ ions in Ar for cold plasma jet modeling
Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases
Ab initio calculation of half-metallic ferromagnetism in zinc-blende (CaN)(1)/(AlN)(x) and (CaN)(x)/(AlN)(1) (x=2, 3) (001) superlattices
Ab initio molecular orbitals studies and NBO analysis of conformational preference in 2-hydroxypiperidine
Ab initio based thermal property predictions at a low cost: An error analysis
Ab initio investigation of lasing thresholds in photonic molecules
Ab initio molecular dynamics study of H-2 adsorption on sulfur- and chlorine-covered Pd(100)
Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics
Ab initio study of CO adsorption on PdGa(110)
Ab initio study of dehalohydrogenation reaction of 2-halo-2,3-dihydrophosphinine
Ab initio strategy for muon site assignment in wide band gap fluorides
Ab initio, mean field theory and series expansions calculations study of electronic and magnetic properties of antiferromagnetic MnSe alloys
Ab initio and multipolar characterisation of the induced dipole surface for CH4-CH4: Application to dipole-forbidden absorption in the Titan's atmosphere
Ab initio study of TaON, an active photocatalyst under visible light irradiation
Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds
Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)
Ab initio calculations on the O-1(2) quenching mechanism by trans-resveratrol
Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium
Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
Ab initio molecular dynamics simulation of structures of Ni64B36 alloys in liquid and amorphous phase
Ab initio molecular dynamics simulation of structures of NiAl3 alloys in liquid and amorphous phase
Ab initio study of antiferroelectric PbZrO3 (001) surfaces
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nClnCHO (n=1-3)
Ab initio lattice dynamics evidence for the broken-symmetry phase of solid hydrogen
Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method
Ab initio calculation for magnetostructural characterization of azido-bridged Cu(II) dimers
Ab initio calculations of second-, third-, and fourth-order elastic constants for single crystals
Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P2(1) symmetry structure
Ab initio mechanism and multichannel RRKM-TST rate constant for the reaction of Cl(P-2) with CH2CO (ketene)
Ab initio studies of the reaction of O(P-3) with CHClF radical
Ab initio calculations of the ideal tensile and shear strengths of uranium metal
Ab initio study of ground and low-lying excited states of MgLi and MgLi+ molecules with valence full configuration interaction and MRCI method
Ab initio folding of albumin binding domain from all-atom molecular dynamics simulation
Ab initio potential energy surface for the reaction of O(P-3) with CH2F
Ab initio study of phase stability in doped TiO2
Ab initio and RRKM studies of the unimolecular reactions of CH2XCHFO (X=H, F) radicals
Ab initio and kinetic calculations for the reactions of NH(X-3 Sigma(-)) with CHxF4-x and CDxF4-x (x = 1, 2, 3, 4)
Ab initio/density functional theory and multichannel RRKM calculations for the CH3O+CO reaction
Ab initio molecular dynamics simulation of the surface composition of Co54Ta11B35 metallic glasses
Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3NM compounds doped with M=Sc, Y and La
Ab initio Monte Carlo shell model calculations for Li-7 and Li-9 low-lying spectra
Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2-x)O4
Ab initio MRCI plus Q study on the low-lying excited states of the PBr radical including spin-orbit coupling
Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals
Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A(2)Pi-X-2 Sigma(+) of magnesium monohalides MgX (X = F, Cl, Br, I)
Ab initio calculations of many-body interactions for compressed solid argon
Ab initio intermolecular potential energy surfaces of the Kr-CS2 and Xe-CS2 complexes
Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys
Ab initio study of ferromagnetism in Ga1-xCrxN thin films
Ab initio calculation of the phase stability, mechanical properties and electronic structure of ZrCr2 Laves phase compounds
Ab initio investigations of the electric field dependence of the geometric and electronic structures of molecular wires
Ab initio wall-crossing
Ab initio investigation of amorphous Sb2Te
Ab initio study of electronic and magnetic properties of the C-codoped Ga1-xMnxN (10(1)over-bar0) surface
Ab initio calculations of ideal and defective bismuth telluride nanotubes
Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal-organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba)
Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation
Ab initio investigation of photoinduced non-thermal phase transition in beta-cristobalite
Ab initio investigation of collective charge excitations in MgB2