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Ab initio study of spin-orbit interaction in the ground electronic states of XH (X = C, Si, Ge and Sn) molecules
Ab initio molecular dynamics studies of the OH + D-2 -> HOD plus D reaction: Direct classical trajectory calculations by MP2
Ab initio theory of spin-transfer torques
Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters
Ab initio thermodynamics of metals: Pt and Ru
Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile
Ab initio study of a charged vacancy in yttrium aluminum garnet (Y(3)Al(5)O(12))
Ab initio calculation of room temperature ionic liquid 1-ethyl-3-methyl-imidazolium and AlCl3
Ab initio studies on magnetism and hybridization of the ternary germanide Ce3Ni2Ge7
Ab initio studies on acene tetramers: Herringbone structure
Ab initio study of the excited-state deactivation pathways of protonated tryptophan and tyrosine
Ab initio Study of the Potential Energy Surface and Product Branching Ratios for Reaction of O(D-1) with C2H5Cl
Ab initio calculations of transport properties of epitaxial (Ga,Mn)As systems
Ab initio studies of the thermal decomposition pathways of 1-bromo-3,3,3-trifluoropropene
Ab initio study of structural, magnetic, vibrational, and thermodynamic properties of the Laves-phase compound HfMn2
Ab initio molecular dynamics simulation of liquid Al(88)Si(12) alloys (vol 122, art no 034508, 2005)
Ab initio calculation of room temperature ionic liquid 1-ethyl-3-methyl-imidazolium chlorocuprate (I)
Ab initio study of the reactions: Ethylene -> H plus vinyl, propylene -> methyl plus vinyl, and propylene -> H + propen-2-yl
Ab initio study on the Li deintercalation in ternary lithium nitridocuprate Li2.5Cu0.5N
Ab initio study of small Au(n)Y(2) (n=1-4) clusters
Ab initio calculations of elastic modulus and electronic structures of cubic CaZrO3
Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum
Ab initio study electronic structures of LiYF4 crystal containing interstitial oxygen atoms
Ab initio study of the potential energy surface and product branching ratios for the reaction of O(D-1) with CH3CH2F
Ab initio study of the fundamental properties of novel III-V nitride alloys Ga1-xTlxN
Ab initio lattice relaxation and electronic structures of LiYF4 Crystals containing V-F color center
Ab initio calculations of electronic structures of SrMoO4 crystals containing F and F+ color centers
Ab initio calculations of electronic excitations: Collapsing spectral sums
Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires
Ab initio second-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory
Ab initio calculations for properties of Ti2AlN and Cr2AlC
Ab initio study on the structural and electronic properties of Li3GaP2 compared with Li3GaN2
Ab initio study of the bonding and elastic properties of Ti2CdC
Ab initio study of the cooperativity between NH center dot center dot center dot N and NH center dot center dot center dot C hydrogen bonds in H3N-HNC-HNC complex
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
Ab initio calculations of elastic constants and thermodynamic properties of gamma TiAl under high pressures
Ab initio investigation of O-3 addition to double bonds of limonene
Ab initio study of electronic structures of InAs and GaSb nanowires along various crystallographic orientations
Ab initio Investigation of the Structures and Electronic Properties of PdO0,+/- 1, PdH0,+/- 1 and PdOH Molecules
Ab initio study of the elastic properties of sodium chloride at high pressure
Ab initio Study of He Stability in hcp-Ti
Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides ((LiH)-Li-6, (LiD)-Li-6, (LiT)-Li-6, (LiH)-Li-7, (LiD)-Li-7, and (LiT)-Li-7)
Ab initio study of intrinsic, H, and He point defects in hcp-Er
Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure
Ab initio study of shock compressed oxygen
Ab initio study on copper ferrite
Ab initio theoretical study of the interactions between CFCs and CO2 (vol 913, pg 195, 2009)
Ab initio calculations on the third-order elastic constants for selected B-2-MgRE (RE = Y, Tb, Dy, Nd) intermetallics
Ab initio study of the lattice dynamics of CsNiF3
Ab initio investigations of the charge transport properties of endohedral M@C-20 (M = Na and K) metallofullerenes
Ab initio molecular dynamics simulation of a pressure induced zinc blende to rocksalt phase transition in SiC
Ab initio and density functional study on the molecular electrostatic potential of C-32
Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers
Ab initio study of interacting lattice vibrations and stabilization of the beta phase in Ni-Ti shape-memory alloy
Ab initio study of MArn+ (M = Cu, Ag, and Au, n=1-3)
Ab initio study of formation energy and magnetism of sigma phase in Cr-Fe and Cr-Co systems
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
Ab initio calculations of structural, electronic, optical, and elastic properties of pure and Yb-doped InP at varying pressure
Ab initio study on the thermal properties of the fcc Al3Mg and Al3Sc alloys
Ab initio theoretical study of the interactions between CFCs and CO2
Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6
Ab initio study on phase transition and magnetism of BiFeO3 under pressure
Ab initio supercell calculations of the (0001) alpha-Cr2O3 surface with a partially or totally Al-substituted external layer
Ab initio studies on n-type and p-type Li4Ti5O12
Ab initio studies of electronic spectra of the linear aluminum-bearing carbon chains AlC2nH (n=1-5)
Ab initio study of Os0.5W0.5B2, Re0.5W0.5B2, and Os0.5Re0.5B2 with high shear modulus
Ab initio study of ferroelectric and nonlinear optical performance in BiFeO3 ultrathin films
Ab initio Study on the Structural Stability and Magnetism of Metastable A(3)B Phases in Ni-Au (Cu, Zn, Al) Binary Systems
Ab initio calculations of ferroelectric instability in PbTiO3 capacitors with symmetric and asymmetric electrode layers
Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16
Ab initio study of the elastic anomalies in Pd-Ag alloys
Ab initio and kinetics study of hydrogen abstraction from 1,1-difluoroethane by hydroxyl radical
Ab initio calculations and Franck-Condon analysis of photoelectron spectroscopy of CH3OO- and CD3OO-
Ab initio Study of Mechanism of Forming a Germanic Hetero-Polycyclic Compound between Germylidene (H2C=Ge:) and Acetone
Ab initio molecular-dynamics simulation of liquid AsxTe1-x alloys
Ab initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dichloro-Germylene Carbene (Cl2Ge=C:) and Formaldehyde
Ab initio calculations of the relationship between the alpha alumina toughness and its electronic structure under pressure
Ab initio gene identification in metagenomic sequences
Ab initio potential energy surface and intermolecular vibrational frequency of C3-He complex
Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom
Ab initio study of mechanism of forming germanic bis-heterocyclic compound between germylene carbene (H2Ge=C:) and acetone
ab initio Study on the Spectroscopy of H2CCC
Ab initio Molecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F