Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
Ab initio modeling of trititanate nanotubes
Ab initio study of heterojunction discontinuities in the ZnO/Cu2O system
Ab initio Molecular Dynamics of H-2 Dissociative Adsorption on Graphene Surfaces
Ab initio simulations of H-2 in Li-doped carbon nanotube systems
Ab initio calculation of a graphene-ribbon-based molecular switch
Ab initio calculations of optical properties of B2C graphene sheet
Ab initio study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage
Ab initio simulation of magnetic tunnel junctions
Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
Ab initio energetics of nonsubstituted monocyclic pyrones
Ab initio self-consistent X-ray absorption fine structure analysis for metalloproteins
Ab initio modeling of small diameter silicon nanowires
Ab initio study of magnetoelectricity in Fe/BaTiO3: the effects of n-doped perovskite interfaces
Ab initio study of hydrogen adsorption to single-walled carbon nanotubes
Ab initio investigation of physisorption of molecular hydrogen on planar and curved graphenes
Ab initio calculations on low-energy conformers of alpha-cyclodextrin
Ab initio study of magnetoelectricity in composite multiferroics
Ab interno approach to the subconjunctival space using a collagen glaucoma stent
Ab initio investigation of the exchange interactions in Bi2Fe4O9: The Cairo pentagonal lattice compound
Ab initio structure prediction for lead sulfide at standard and elevated pressures
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction
Ab initio calculations study of the electronic, optical and thermodynamic properties of NaMgH3, for hydrogen storage
Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys
Ab initio study of the phase stability in paramagnetic duplex steel alloys
Ab initio atomistic thermodynamics study of the early stages of Cu(100) oxidation
Ab initio thermodynamic evaluation of Pd atom interaction with CeO2 surfaces
Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state
Ab initio random structure searching
Ab initio Phonons in Kesterite and Stannite-Type Cu2ZnSnSe4
Ab initio study of structural, electronic and optical properties of Be-doped CdS, CdSe and CdTe compounds
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
Ab initio investigation of structural and electronic properties of tungsten dioxide
Ab initio and long-range investigation of the Omega((+/-)) states of NaK dissociating adiabatically up to Na(3s S-2(1/2)) + K(3d D-2(3/2))
Ab initio long-range interaction and adiabatic channel capture model ultracold reactions between the KRb molecules
Ab initio prediction of the rovibrational levels of the He-CO+ ionic complex
Ab initio high-resolution single-particle 3D reconstructions: The symmetry adapted functions way
Ab initio based rate theory model of radiation induced amorphization in beta-SiC
Ab initio description of spin pumps and spin sinks in magnetic double layers with in-plane coupling
Ab initio calculations and RRKM/Master Equation modeling of chloroalkanes -> alkenes + HCl reactions for use in comparative rate studies
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3
Ab initio calculations of optical properties of Li and K at high pressures
Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde
Ab initio charge analysis of pure and hydrogenated perovskites
Ab initio and QM/MM study of electron addition on the disulfide bond in thioredoxin
Ab initio calculation of double mass differences for near-magic nuclei
Ab initio investigation of Sarin micro-hydration
Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra
Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)
Ab initio folding of terminal segments with secondary structures reveals the fine difference between two closely related all-atom statistical energy functions
Ab initio based multiscale modeling of alloy surface segregation
Ab initio and kinetic study of the reaction of ketones with OH for T=500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3-x(CH3)(x), x=0 -> 2
Ab initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
Ab initio phase stability at high temperatures and pressures in the V-Cr system
Ab initio study of the diffusion and decomposition pathways of SiHx species on Si(100)
Ab initio study on intrinsic defect properties of germanium nitride considered for gate dielectric
Ab initio-Based Study for Adatom Kinetics on Semipolar GaN(11(2)over-bar2) Surfaces
Ab initio study of lattice vibration and polaron properties in zinc-blende AlxGa1-xN alloys (vol 108, 113710, 2010)
Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
Ab initio study of the interaction of H with substitutional solute atoms in alpha-Fe: Trends across the transition-metal series
Ab initio based investigation of interstitial interactions and Snoek relaxation in Nb-O
Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI+)
Ab initio modeling of TiO2 nanotubes
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
Ab initio study of the mechanical and transport properties of pure and contaminated silver nanowires
Ab initio studies of single-wall carbon nanotube for drug delivery of (N-acetyl-L-cysteinato-O, S) diphenyl tin (IV) anticancer drug
Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide
Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations
Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory
Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)
Ab initio molecular dynamics calculations of ion hydration free energies
Ab initio study of the pi-pi interaction in the pyridine dimer: Effects of bond functions
Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
Ab initio calculations of the condensation of phosphonic acid and methylphosphonic acid: Chemical properties of potential electrolyte materials for fuel cell applications
Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation
Ab initio study of hydrogen binding on Ca-inserted porphyrin
Ab initio theory of the pseudogap in cuprate superconductors driven by C4 symmetry breaking
Ab initio structure determination of the low-temperature phase of succinonitrile from laboratory X-ray powder diffraction data-Coping with potential poor powder quality using DFT ab initio methods
Ab initio study of dispersion of optic-like modes in a molten salt: Effect of ion polarization
Ab initio study of proper topological ferroelectricity in layered perovskite La2Ti2O7
Ab initio studies of dielectric, piezoelectric, and elastic properties of BaTiO3/SrTiO3 ferroelectric superlattices
Ab initio characterization of linear C3Si isomers