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Ab initio large unit cell calculations of the electronic structure of diamond nanocrystals
Ab initio EOM-CCSD spin-spin coupling constants for hydrogen-bonded formamide complexes: Bridging complexes with NH3, (NH3)(2), H2O, (H2O)(2), FH, and (FH)(2)
Ab initio based polarizable force field generation and application to liquid silica and magnesia
Ab initio simulations of the NMR spectra of beta-alanine conformers
Ab initio molecular dynamics study of Mg2+ and Ca2+ ions in liquid methanol
Ab initio study of the structural stability of fcc-CHx phases
Ab initio study of the structural, electronic and thermodynamic properties of PbSe1-xSx, PbSe1-xTex and PbS1-xTex ternary alloys
Ab initio study of the structural, electronic and elastic properties of anti-fluorite Li2X (X = S and Te) compounds under pressure effect
Ab initio equation of state data for hydrogen, helium, and water and the internal structure of Jupiter
Ab interno approach to the suprachoroidal space
Ab initio study of superconducting hexagonal Be(2)Li under pressure
Ab initio simulation of the influence of zirconium impurity ions on the atomic and electronic structure of BaTiO3
Ab initio calculation of optical properties with excitonic effects in wurtzite InxGa1-xN and InxAl1-xN alloys
Ab initio study of element 113-gold interactions
Ab initio structure and energetics of Pu(OH)(4) and Pu(OH)(4)(H2O)(n) clusters: Comparison between density functional and multi-reference theories
Ab initio study of ferroelectricity in edged PbTiO3 nanowires under axial tension
Ab initio study of defect properties in YPO4
Ab initio investigation of B16(GeS), B27(FeB) and B33(CrB/TlI) phases of lead chalcogenides
Ab initio study of hydrogen diffusion in zirconium oxide
Ab initio study of boron-hydrogen complexes in diamond and their effect on electronic properties
Ab initio investigation of uranium monochalcogenides
Ab initio molecular orbital study of ground and low-lying electronic states of NiCN
Ab initio molecular orbital study of ground and low-lying electronic states of CoCN
Ab initio fragment molecular orbital studies of influenza virus hemagglutinin-sialosaccharide complexes toward chemical clarification about the virus host range determination
Ab initio study of naphtho-homologated DNA bases
Ab initio identified design principles of solid-solution strengthening in Al
Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials
Ab initio study of the early stages of gas-phase water oxidation of the Si(100) (2 x 1):H surface
Ab initio investigation of perovskite and post-perovskite CaPtO3
Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in Mn-II transition metal complexes
Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH3O and CH2OH
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances
Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C-58-dimers on Au(111)
Ab initio study of the magnetic exchange coupling constants of a structural model [(CaMn3MnII)-Mn-III] of the oxygen evolving center in photosystem II
Ab initio configuration interaction study of the B- and C-band photodissociation of methyl iodide
Ab initio studies of the para- and antiferroelectric structures and local polarized configurations in NH4H2PO4
Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one - link with biological activity
Ab initio thermodynamic and elastic properties of AGaH(4) hydrides (A=Li, Na, K, Rb, and Cs)
Ab initio study of the thermodynamics of quantum chromodynamics on the lattice at zero and finite densities
Ab initio Probing of Magnetic and Electronic Properties of Monoclinic epsilon-WO3 Doped with 3d Transition Metals Within GGA and GGA plus U
Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces
Ab initio study of effects of substitutional additives on the phase stability of gamma-alumina
Ab initio prediction of the structural, electronic, elastic and thermodynamic properties of the tetragonal ternary intermetallics XCu2Si2 (X = Ca, Sr)
Ab initio study of Ti0.5Al0.5N(001)-residual and environmental gas interactions
Ab initio density functional theory calculation of stacking fault energy and stress in 3C-SiC
Ab initio study of elastic constants in InxGa1-xN and InxAl1-xN wurtzite alloys
Ab initio calculations with the dynamical vertex approximation
Ab initio protein modeling into CryoEM density maps using EM-Fold
Ab initio calculation of high pressure phases and electronic properties of CuInSe2
Ab initio approach to the excited electron dynamics in rutile and anatase TiO2
Ab initio calculation of ZnSiAs2 and CdSiAs2 semiconductor compounds
Ab initio elastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence
Ab initio study of the electronic and magnetic properties of Sr2-xLaxFe1+y/2Mo1-y/2O6 double perovskites
Ab initio determination of the bulk modulus of the chromium nitride CrN
Ab initio study of molecule transport characteristics based on nonequilibrium Green's function theory
Ab initio prediction of magnetically dead layers in freestanding gamma-Ce(111)
Ab initio study of the Fe/NiO interface: Structural and magnetic properties
Ab initio theory of excitons and optical properties for spin-polarized systems: Application to antiferromagnetic MnO
Ab initio molecular dynamics: Relationship between structural phases and the sound velocity in dense hydrogen
Ab initio study of the adsorption, migration, clustering, and reaction of palladium on the surface of silicon carbide
Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules
Ab initio determination of structure-property relationships in alloy nanoparticles
Ab initio lattice dynamics and electron-phonon coupling of Bi(111)
Ab initio study of 2 p core-level x-ray photoemission spectra in ferromagnetic transition metals
Ab initio study on the nonlinear optical properties of square-planar phenyl metal complex
Ab initio study of step formation and self-diffusion ion Ag(100)
Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
Ab initio identification of functionally interacting pairs of cis-regulatory elements
Ab initio study of the interaction hyperpolarizabilities of H-bond dimers between two pi-systems
Ab initio protein structure prediction using Chunk-TASSER
Ab initio-based Mercury Oxidation Kinetics via Bromine at Postcombustion Flue Gas Conditions
Ab initio study of indium clusters on the Ge(5 x 5) wetting layer of Si(111)-7 x 7
Ab initio analysis of electron currents through benzene, naphthalene, and anthracene nanojunctions
Ab initio studies on the molecular electrostatic potential of C-50
Ab initio ONIOM-Molecular dynamics (MD) study on the deamination reaction by cytidine deaminase
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
Ab initio calculations on normal mode vibrations and the Raman and IR spectra of the [B3O6](3-) metaborate ring
Ab initio nonperturbative calculation of physical observables in light-front dynamics: Application to the Yukawa model
Ab initio study of single-wall BC2N nanotubes
Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes
Ab initio-based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity
Ab initio study of charge transport of hydrogen functionalized palladium wires