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Ab initio multi-configuration Dirac-Fock calculation of M1 visible transitions among the ground state multiplets of the W26+ ion
Ab initio theory of many-body interaction and cauchy relations in compressed rare-gas crystals
Ab initio study of 5d-shells Ir substitution for Fe-based SmOFe1-xIrxAs
Ab initio study of GaN periodically substituted by transition metal for intermediate band materials
Ab initio study of AunIr (n=1-8) clusters
Ab initio Study of Mechanism of Cycloaddition Reaction between Germylene Silylene (H2Ge=Si:) and Acetone
Ab initio study on the mechanism of cycloaddition reaction between H2Si=Si: and formaldehyde
Ab initio calculation of effective work functions for a TiN/HfO2/SiO2/Si transistor stack
Ab initio molecular dynamics simulation of pressure-induced phase transformation in BeO
Ab initio studies on the electronic structure of CeSi5
Ab initio study of II-(VI)(2) dichalcogenides
Ab initio self-consistent Gorkov-Green's function calculations of semimagic nuclei: Formalism at second order with a two-nucleon interaction
Ab initio study of the mechanism of the formation of a bis-heterocyclic compound containing Si and Ge by reaction of germylene silylene (H2Ge=Si:) and ethene
Ab initio calculation of electron-phonon scattering time in germanium
Ab initio study of structural, electronic and optical properties of MnHg(SCN)(4) and FeHg(SCN)(4)
Ab initio study of small AunPd- (n=1-5) cluster anions
Ab initio calculations on the a(3)Sigma(+)(u) state properties of dimer Li-7(2)*
Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c(3)Sigma(+)(g) and B-1 Pi(u) states of dimer Li-7(2)
Ab initio studies of aspartic acid conformers in gas phase and in solution
Ab initio study on the structural and elastic properties of MAlSi (M = Ca, Sr, and Ba)
Ab initio calculations of differential cross sections for single charge transfer in He-3(2+)+He-4 collisions
Ab initio calculations of structural, elastic and electronic properties of Li2O2
Ab initio investigation of hydrogen bonds between pyridine and HCl, CHCl3
Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O-2)
Ab initio quantum chemical studies of the reactions of CF3CFHO2 with HO2
Ab initio study of the reaction of OH radical with methyl sulfinic acid (MSIA)
Ab initio study of electronic densities of states at copper-alumina interfaces
Ab initio simulations of clustering and precipitation in Al-Mg-Si alloys
Ab initio calculations of adiabatic magnon spectra using the atomic-sphere approximation for the spin direction
Ab initio study of thallium nanoclusters on Si(111)-7x7
Ab initio photoionization dynamics of beta-alanine
Ab initio study of hydrated potassium halides KX(H2O)(1-6) (X=F,Cl,Br,I)
Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of C7H(7)(+) from o-, m-, and p-chlorotoluene radical cations
Ab initio calculations of thermodynamic hydricities of transition-metal hydrides in acetonitrile
Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids CH3C(=O)XH (X = S, Se, and Te) in the polar and aprotic solution
Ab initio investigation of halogen bonding interactions involving fluorine as an electron acceptor
Ab initio prediction of ordered ground-state structures in ZrO(2)-Y(2)O(3)
Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3
Ab initio study of the pressure effects on R2Mo2O7
Ab initio study of acrylate polymerization reactions: Methyl methacrylate and methyl acrylate propagation
Ab initio quantum-chemical study of the reaction mechanisms of acetylene in superbasic media. Noncatalytic vinylation of methanol
Ab initio quantum-chemical study of vinylation of pyrrole and 2-phenylazopyrrole with acetylene in a KOH/DMSO system
Ab initio investigation of the complexes between bromobenzene and several electron donors: Some insights into the magnitude and nature of halogen bonding interactions
Ab initio calculation of elastic properties of rock-salt and zinc-blend MgS under pressure
Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems
Ab initio studies of CiCs and CiOi defects in Si1-xGex alloys
Ab initio studies on complexes formed by melamine and cyclotrione
Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3
Ab initio calculation of electronic structures and 4f-5d transitions of some rare earth ions doped in crystal YPO4
Ab initio phonon dispersions for PbTe
Ab initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cation
Ab initio study of the mechanism for photoinduced yl-oxygen exchange in uranyl(VI) in acidic aqueous solution
Ab initio study of pentacene on the Fe(100) surface
Ab initio investigations of the transport properties of Haeckelite nanotubes
Ab initio study on the structural, energetic and electronic features of the asymmetric armchair SWCNT junctions
Ab initio calculations of the ionization spectrum of SO2
Ab initio calculations of the thermodynamics and phase diagram of zirconium
Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone
Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
Ab initio study of phase transition and thermodynamic properties of PtN
Ab initio studies of structural and electronic properties of the crystalline Ge(2)Sb(2)Te(5)
Ab initio study on the mechanism of forming a silapolycyclic compound between dimethylmethylenesilylene and acetone
Ab initio study of ArnI- (n=1-6) clusters
Ab initio investigation of half-metal state in zinc-blende MnSn and MnC
Ab initio study on optoelectronic properties of [Li center dot center dot center dot X]e(-[1]) (X=FH, OH2, NH3)
Ab initio thermodynamics of the hcp metals Mg, Ti, and Zr
Ab initio study of one-photon and two-photon absorption properties of 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles
Ab initio calculations of mechanical and thermodynamic properties for the B2-based AIRE
Ab initio simulation on thermodynamic equation of state of fcc aluminum under high temperature and pressure
Ab initio study of structural stability, elastic, vibrational, and electronic properties of TiPd2
Ab initio study on the decomposition of first excited state HOOO radicals
Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO4
Ab initio studies on Li4+xTi5O12 compounds as anode materials for lithium-ion batteries
Ab initio and DFT theory studies of interaction of thymine with formaldehyde
Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF
Ab initio study of a quasiperiodic Na monolayer on a five-fold i-Al-Pd-Mn surface
Ab initio studies of crystalline nitromethane under high pressure
Ab initio equation of state of an organic molecular crystal: 1,1-Diamino-2,2-dinitroethylene
Ab initio potential energy surface and intermolecular vibrational frequencies of C(3)-Ar complex
Ab initio study on structure and phase transition of A- and B-type rare-earth sesquioxides Ln(2)O(3) (Ln = La-Lu, Y, and Sc) based on density function theory
Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH(3)OH systems (M = Li, Na, K)
Ab initio study of structural and electronic properties of BiAlO3 and BiGaO3
Ab initio study on excited-state properties and weak metal-metal interaction of binuclear Au(I) complexes with phosphorous and/or thio ligands