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Ab initio modeling of wall structure and shape in perovskite-based nanotubes
Ab initio study of electronic density of state and photoabsorption of Ga1-xMnxAs under pressure
Ab initio investigation of superconductivity in noncentrosymmetric Ca3Ir4Ge4
Ab initio investigation of surface phonons on the (001) surface of KCl
Ab initio calculations of mechanical properties: Methods and applications
Ab initio Studies of O-2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface
Ab initio studies of electric field gradients and magnetic properties of uranium dipnicties
Ab initio structural and electronic band-structure study of MgSe
Ab initio study of the relationship between spontaneous polarization and p-type doping in quasi-freestanding graphene on H-passivated SiC surfaces
Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMnO3 versus SrTiO3 and LaAlO3
Ab initio study of the electronic properties and thermodynamic stability of supported and functionalized two-dimensional Sn films
Ab initio alpha-alpha scattering
Ab initio multimode linewidth theory for arbitrary inhomogeneous laser cavities
Ab initio GGA plus U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3 (B = Cr, Mn, Fe, Co and Ni)
Ab initio study of doping effects on LiMnO2 and Li2MnO3 cathode materials for Li-ion batteries
Ab initio Lattice Results for Fermi Polarons in Two Dimensions
Ab initio based rate theory model of radiation induced amorphization in beta-SiC (vol 414, pg 431, 2011)
Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals
Ab initio energetics of charge compensating point defects: A case study on MgO (vol 73, pg 41, 2013)
Ab initio investigations of electron correlation effect and phonon dynamics of orthorhombic uranium
Ab initio study of thermoelectric properties of doped SnO2 superlattices
Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers
Ab initio holography
Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states
Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)(3)SiOCH2 + CH3 reversible arrow (OH)(3)SiOC2H5
Ab initio study of Co-59 NMR spectra in Co2FeAl1-xSix Heusler alloys
Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP)
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
Ab initio study of sodium intercalation into disordered carbon
Ab initio study of AlxMoNbTiV high-entropy alloys
Ab initio study of GaAs(100) surface stability over AS(2), H-2 and N-2 as a model for vapor-phase epitaxy of GaAs1-xNx
Ab initio modeling approach towards establishing the structure and docking orientation of the Porphyromonas gingivalis FimA
Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine
Ab initio calculation of the ion feature in x-ray Thomson scattering
Ab initio DFT study of structural and mechanical properties of methane and carbon dioxide hydrates
Ab initio-based study for surface reconstructions and adsorption behavior on semipolar AlN(11(2)over-bar2) surfaces during metal-organic vapor-phase epitaxy growth
Ab initio study of band strength distribution for the D-2 Sigma(+)-A(2)Pi transition of AlO and the effect of R dependence of the electronic transition moment on the distribution
Ab initio studies of thermal and superconducting properties of Ti3M intermetallic compounds (M = Au, Pt and Ir)
Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems
Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene
Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins
Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys
Ab initio calculations of materials selection of oxides for resistive random access memories
Ab initio study of structural phase transformations and band gap of chalcopyrite phase in AgInTe2 under high pressure
Ab initio molecular dynamics simulation of ethanol decomposition on platinum cluster at initial stage of carbon nanotube growth
Ab initio study of domain structures in half-metallic CoTi1-xMnxSb and thermoelectric CoTi1-xScxSb half-Heusler alloys
Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory
Ab initio downfolding study of the iron-based ladder superconductor BaFe2S3
Ab initio modeling of oxygen-vacancy formation in doped-HfOx RRAM: Effects of oxide phases, stoichiometry, and dopant concentrations
Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide
Ab initio RNA folding
Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections
Ab initio calculation of the neutron-proton mass difference
Ab initio study of nontrivial topological phases in corundum-structured (M2O3)/(Al2O3)(5) multilayers
Ab initio approach to the non-perturbative scalar Yukawa model
Ab initio simulations and the Miller prebiotic synthesis experiment
Ab initio investigation of light-induced relativistic spin-flip effects in magneto-optics
Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction
Ab initio electronic structure study of a model water splitting dimer complex
Ab initio study of the photocurrent at the Au/Si metal-semiconductor nanointerface
Ab initio study of strained wurtzite InAs nanowires: engineering an indirect-direct band gap transition through size and uniaxial strain
Ab initio study of radiation effects on the Li4Ti5O12 electrode used in lithium-ion batteries
Ab initio tight-binding Hamiltonian for transition metal dichalcogenides
Ab initio molecular dynamics study of the properties of cerium in liquid sodium at 1000 K temperature
Ab initio Bogoliubov coupled cluster theory for open-shell nuclei
Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo
Ab initio investigation of the aqueous solvation of the nitrate ion
Ab initio studies of Cs on GaAs (100) and (110) surfaces
Ab initio prediction of electronic, transport and bulk properties of Li2S
Ab initio theory of magnetic-field-induced odd-frequency two-band superconductivity in MgB2
Ab initio dynamics of the cytochrome P450 hydroxylation reaction
Ab initio intermolecular potential energy surface of Ne center dot center dot center dot NCCN van der Waals complex: effect of the place of midbond function on the interaction
Ab initio Calculation of the np -> d gamma Radiative Capture Process
Ab initio study of shallow acceptors in bixbyite V2O3
Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica
Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects
Ab initio investigations on the gas phase basicity and nonlinear optical properties of FLinOH species (n=2-5)
Ab initio study on the electronic, optical and electrical properties of Ti-, Sn- and Zr-doped ZnO
Ab initio calculation of spin-polarized low-energy electron diffraction pattern for the systems Fe(001) and Fe(001)- p(1x1)O
Ab initio study of the Ar-CS2((VB2)-B-1) intermolecular potential surface: effect of van der Waals interaction on the emission of CS2 molecule
Ab initio and kinetic modeling studies of formic acid oxidation
Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)
Ab initio and DFT studies on the structures, binding energies and nature of bonds in X2Y3 metal clusters (X+ = Li+, Na+ and K+; Y-3(2-) = Zn-3(2-), Cd-3(2-) and Hg-3(2-))