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Ab initio calculations of the hydroxyl impurities in BaF2
Ab initio investigation of the mechanical properties of copper
Ab initio studies of ferromagnetic properties of a nitronyl nitroxide radical and a nucleoside with pi-conjugated nitroxide spin label
Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution
Ab initio molecular-dynamics simulation of liquid AsxSe1-x alloys
Ab initio study of the mechanism of forming a spiro-heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl2SiGe:) and formaldehyde
Ab initio molecular dynamics simulation on the formation process of He@C-60 synthesized by explosion
Ab initio molecular dynamics simulations of ion-solid interactions in Gd2Zr2O7 and Gd2Ti2O7
Ab initio study of I-2 and T-2 stacking faults in C14 Laves phase MgZn2
Ab initio calculations of the optical absorption spectra of C-60-conjugated polymer hybrids
Ab initio study of the reaction between silylene germylidene (H2Si=Ge:) and ethene to form a bis-heterocyclic compound containing Si and Ge
Ab initio study of mechanism of forming a spiro-ge-heterocyclic ring compound
Ab initio study of < 111 > {110} superdislocation properties in B2-MgRE (RE = La-Er) intermetallics
Ab initio study of the effects of pressure and strain on electron-phonon coupling in IV and III-V semiconductors
Ab initio study of mechanism of forming a Spiro-Si-heterocyclic ring compound
Ab initio study of the effect of solute atoms Zn and Y on stacking faults in Mg solid solution
Ab initio study of helium behavior in titanium tritides
Ab initio study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2Ge=Ge: and formaldehyde
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation
Ab initio study of the bcc-to-hcp transition mechanism in Fe under pressure
Ab initio prediction of the first and second pressure derivatives of isothermal bulk modulus for the high-pressure rocksalt phase of ZnO
Ab initio study of He point defects in fcc Au-Ag alloys
Ab initio study of the organic xenon insertion compound into ethylene and ethane
Ab initio study of the structural, elastic, and thermodynamic properties of tungsten monocarbide at high pressure and high temperature
Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG
Ab initio study on the potential energy surfaces of NCO2+
Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2
Ab initio study on magnetic anisotropy change of SrCoxTixFe12-2xO19
Ab initio study of magnetic anisotropy in cobalt doped zinc oxide with electron-filling
Ab initio investigation of high-entropy alloys of 3d elements
Ab initio folding of extended -helix: A theoretical study about the role of electrostatic polarization in the folding of helical structures
Ab initio molecular dynamics studies on the growth of ammonium chloride clusters
Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)(2)
Ab initio studies of novel carbon nitride phase C2N2(CH2)
Ab initio studies of ternary semiconductor BeB2C2
Ab initio Study of Complexation Process between Poly(amido-amine) and Nano-Silicon Dioxide
Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals
Ab initio calculations of the Ar-Ethane intermolecular potential energy surface using bond function basis sets
Ab initio calculation on the potential energy curves and spectroscopic properties of the low-lying excited states of BCl+
Ab initio calculations for the electronic and optical properties of Y-doped anatase TiO2
Ab initio nonorthogonal valence bond methods
Ab initio based interface modeling for fully coherent precipitates of arbitrary size in Al alloys
Ab initio calculations on elastic properties in L1(2) structure Al3X and X3Al-type (X= transition or main group metal) intermetallic compounds
Ab initio atomistic thermodynamics calculations of the initial deposition of epitaxial MgO film on GaAs(001)-beta 2(2 x 4)
Ab initio formation volume of charged defects
Ab initio study of defective chains in icosahedral boron carbide B4C
Ab initio calculation of the thermodynamic properties and phase diagram of gallium nitride
Ab initio calculation on the low-lying excited states of Si-2(+) cation including spin-orbit coupling
Ab initio study on the electronic structures and the spectra properties of the Mo2X4 (X = S, O) clusters
Ab initio calculation of the effective inter-atomic pair potential in liquid helium
Ab initio quantum chemistry study of nitrogen cages N2n (n=12-18)
Ab initio molecular dynamics simulation of liquid Al88Si 12 alloys
Ab initio calculation of the potential energy function and thermodynamic functions for ground state X5σ- of PuO
Ab initio study on the structures and stabilities of C36O: oxide of fullerene C-36 (D-6h)
Ab initio molecular dynamics simulations of overlapping recoil events in ThO2
Ab initio investigation of the rearrangement between the isomers of C-36 fullerene derivative (C36OH)(+) - Intramolecular OH-shift
Ab initio molecular dynamics simulations of threshold displacement energies in SrTiO3
Ab initio molecular simulations with numeric atom-centered orbitals
Ab initio calculations on the open end of single-walled BN nanotubes
Ab initio potential-energy surfaces for the reactions OH+H-2 <-> H2O+H
Ab initio reflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces
Ab initio MRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS+
Ab initio study on the excited state proton transfer mediated photophysics of 3-hydroxy-picolinic acid
Ab initio investigation on the elastic, dynamical and thermodynamic properties of LiCl
Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin-orbit coupling
Ab initio study of the structural, mechanical, and dynamical properties of the rare-earth dihydrides XH2 (X=Sc, Y, and La)
Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes
Ab initio study of mechanism of forming a spiro-Si-heterocyclic ring compound from Me2Si=Si: and formaldehyde
Ab initio study of the mechanism of forming a spiro-Si-heterocyclic ring compound involving Ge from Cl2Ge=Si: and ethylene
Ab initio study of mechanism of forming a spiro-heterocyclic ring compound involving Si from dichlorosilylenesilylene (Cl2Si=Si:)-> Cl2Si=Si: and aldehyde
Ab initio study of the pi-pi interactions between CO2 and benzene, pyridine, and pyrrole
Ab initio study and spectral simulation of the (X)over-tilde(1)A(1) <- (X)over-tilde(2)B(1) photodetachment processe of dichlorocarbene anion
Ab initio study on the reaction of uranium with oxygen
Ab initio study of the elusive HO3(X(2)A '') radical and the HO(X-2 Pi) + O-2(X-3 Sigma(-)(g)) double left right arrow HO3(X(2)A '') reaction
Ab initio calculations of structure and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures
Ab initio calculations for the F-center transfer and R centers in SrF2
Ab initio calculation of vibrational spectra of orthorhombic IV-VI layered crystals
Ab initio screening methodology applied to the search for new permanent magnetic materials
Ab initio study of the downfolded self-energy for correlated systems: Momentum dependence and effects of dynamical screening
Ab initio study of point defects in NiTi-based alloys
Ab initio calculations of polycyclic aromatic hydrocarbons adsorbed on graphite edge for molecular-scale surface coatings of lithium-ion battery anodes
Ab initio atomistic thermodynamics study on the sulfur tolerance mechanism of the oxygen-enriched yttria-stabilized zirconia surfaced