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Ab initio calculation of the deprotonation constants of an atomistically defined nanometer-sized, aluminium hydroxide oligomer
Ab initio lattice dynamics and phase transformations of ZrO2
Ab initio calculations and spectral simulation of the P2H((X)over-tilde(2)A ')-P2H-((X)over-tilde(1)A ') photodetachment process
Ab initio simulations of oxygen atom insertion and substitutional doping of carbon nanotubes
Ab initio calculations of electronic structures, polarizabilities, Raman and infrared spectra, optical gaps, and absorption spectra of M@Si-16 (M=Ti and Zr) clusters
Ab initio and crystal field studies of the Mn4+-doped Ba2LaNbO6 double-perovskite
Ab initio parametrized MM3 force field for the metal-organic framework MOF-5
Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H-2 and CO2
Ab initio and density functional study on the first hyperpolarizabilities of squaric acid homologues
Ab initio Study for Electronic Property and Ferromagnetism of (Cu, N, or F)-codoped ZnO
Ab initio tight-binding LMTO method for nonequilibrium electron transport in nanosystems
Ab initio study of the C2O+ cation
Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)(0.5) structure with layered wurtzite ZnS fragment
Ab initio derivation of electronic low-energy models for C-60 and aromatic compounds
Ab initio study of the hydroxylated surface of amorphous silica: A representative model
Ab initio derivation of a dataset of real temperature thermodynamic properties: Case study with SiC
Ab initio study of electron-phonon coupling in boron-doped SiC
Ab initio estimate of temperature dependence of electrical conductivity in a model amorphous material: Hydrogenated amorphous silicon
Ab initio calculations to model anomalous fluorine behavior
Ab initio study of thiophene chemisorption on Si(111)-(7 x 7)
Ab initio calculations of pK(a) values of transition-metal hydrides in acetonitrile
Ab initio calculations of magnetic properties of Ag-doped GaN
Ab initio study of helical silver single-wall nanotubes and nanowires
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Ab initio description of heterostructural alloys: Thermodynamic and structural properties of MgxZn1-xO and CdxZn1-xO
Ab initio, density functional theory, and continuum solvation model prediction of the product ratio in the S(N)2 reaction of NO2- with CH3CH2Cl and CH3CH2Br in DMSO solution
Ab initio study on photoconductivity and electronic structures of unsymmetrical squaraine dyes
Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals
Ab initio studies of structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX2: X=S, Se)
Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of (NH3+)-N-14
Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3
Ab initio studies of the homodimers of methane and silane - Geometries, interaction energies and vibrational spectra
Ab initio simulations of thermal decomposition and of electron transfer reactions in room temperature ionic liquids
Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine
Ab initio studies on the photophysics of the guanine-cytosine base pair
Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine
Ab initio studies of magnetism in transition-metal-doped silicon carbide
Ab initio study of structural stability of Mo-S clusters and size specific stoichiometries of magic clusters
Ab initio study of low-lying excited states of HCl: Accurate calculations of optical valence-shell excitations
Ab initio Study of New Phosphino PCP Pincer Ligand, {C6H4-1-(CH2PPh2)-3-(CH(CH3)PPh2)}
Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles
Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin
Ab initio magneto-optical properties of bcc Ni/Ni(100)
Ab initio studies of propene epoxidation on oxidized silver surfaces
Ab initio vibrational and thermal properties of AlN nanowires under axial stress
Ab initio studies on acidity and tautomeric equilibrium constants of some benzoxa-, benzothia-, benzoselena-zolinone derivatives
Ab initio calculation of the magnetocrystalline anisotropy and spin and orbital moments of a bcc Co(001) surface
Ab initio study of dielectric function of C-substituted single walled boron nanotubes
Ab initio quantum chemistry using the density matrix renormalization group
Ab initio study of vibrational dephasing of electronic excitations in semiconducting carbon nanotubes
Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO(3) crystals
Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9)
Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO3 as a novel low-T (C) superconductor
Ab initio simulations of silicene hydrogenation
Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [X=Si, Ge, Sn], C59X- [X=B, Al, Ga, In], and C59X+ [X=N, P, As, Sb]
Ab initio study of the effects of orientation and corrugation for H-2 adsorbed on polycyclic aromatic hydrocarbons
Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L
Ab initio simulation of the electronic structure of delta-Ta2O5 with oxygen vacancy and comparison with experiment
Ab initio simulation of the electronic structure of Ta2O5 crystal modifications
Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride
Ab initio molecular dynamics simulation of ionic liquids
Ab initio study of Hg((1)S(0))center dot center dot center dot H(2) ((1)Sigma(+)(g)) van der Waals complex
Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface
Ab initio characterization of graphene nanoribbons and their polymer precursors
Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface
Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes
Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
Ab initio calculations of H2O and O-2 adsorption on Al2O3 substrates
Ab initio study of a cubic perovskite: Structural, electronic, optical and electrical properties of native, lanthanum- and antimony-doped barium tin oxide
Ab initio effective rotational Hamiltonians: A comparative study
Ab initio study of TCNQ-doped carbon nanotubes
Ab initio continuum model for the influence of local stress on cross-slip of screw dislocations in fcc metals
Ab initio magnetocrystalline anisotropy at nanoscale: The case of FePt
Ab initio study of the interactions between boron and nitrogen dopants in graphene
Ab initio study ground-state potential energy function of SiCl+
Ab initio study of lutetium dimer
Ab initio molecular dynamics study of GeS2: from the crystal to the glass
Ab initio simulation of transport phenomena in rarefied gases
Ab initio MO Theory - An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of omega-Amino Acids
Ab initio study of ferroelectricity in BaTiO3 nanowires
Ab initio modelling of K-alpha x-ray spectra in single walled carbon nanotubes
Ab initio molecular dynamics simulations of low energy recoil events in ceramics
Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate