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Ab initio study of low-energy collective electronic excitations in bulk Pb
Ab initio study on the structural characteristics of amorphous Zn2SnO4
Ab initio simulation of rarefied gas flow through a thin orifice
Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress
Ab initio molecular dynamics study of the Helmholtz layer formed on solid-liquid interfaces and its capacitance
Ab initio study on the rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in the low-temperature Cmma phase
Ab initio study of the electrochemical H2SO4/Pt(111) interface
Ab initio powder structure analysis and theoretical study of two thiazole derivatives
Ab initio calculations of Na and Ni diffusion in NaNi1/2Mn1/2O2 and NaNi1/3Mn1/3Co1/3O2 for Na-ion batteries
Ab initio NMR chemical-shift calculations based on the combined fragmentation method
Ab initio studies of atomic properties and experimental behavior of element 119 and its lighter homologs
Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi
Ab initio investigations of phonons and thermodynamic properties of ScZn and YZn in the B2 structure
Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas
Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes
Ab initio calculation of NbH phases with low H compositions
Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths
Ab initio electronic band structure study of III-VI layered semiconductors
Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters
Ab initio spin-resolved photoemission and electron pair emission from a Dirac-type surface state in W(110)
Ab initio study of mechanism of forming a spiro-Si-heterocyclic compound involving Ge from (CH3)(2)Ge=Si: and formaldehyde
Ab initio and density functional theory studies on vibrational spectra of 3-hydroxy-3-(2-methyl-1H-indol-3-yl)indolin-2-one
Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C6 intercalated with some group VIII transition metals
Ab initio-based approach to incorporation of N atoms on GaAs(001) surfaces
Ab initio-based approach to novel behavior of InAs wetting layer surface grown on GaAs(001)
Ab initio-based approach to initial incorporation of Bi on vertical bar GaAs(001)-c(4 x 4)alpha surface
Ab initio study of Z(2) topological phases in perovskite (111) (SrTiO3)(7)/(SrIrO3)(2) and (KTaO3)(7)/(KPtO3)(2) multilayers
Ab initio validation of continuum models parametrizations for ultrascaled SOI interfaces
Ab initio potential energy surface for methane and carbon dioxide and application to vapor-liquid coexistence
Ab initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe
Ab initio studies of disorder in the full Heusler alloy Co2FexMn1-xSi
Ab initio quantum chemical investigation of arsenic sulfide molecular diversity from As4S6 and As-4
Ab initio prediction of the critical thickness of a precipitate
Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction
Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation
Ab initio design of GaN-based photocatalyst: ZnO-codoped GaN nanotubes
Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation
Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d ]thiazol-2(3H)-one
Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule
Ab initio investigation on electronic properties of the adenine molecule contacted with gold electrodes: effects of an external electric field
Ab initio computation on the Fe L-edge X-ray emission spectroscopy of Fe-bearing MgSiO3
Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor
Ab initio-based approach to elemental nitridation process of alpha-Al2O3
Ab initio-based approach to elemental growth process on the InAs wetting layer grown on GaAs substrate
Ab initio Calculations of Electronic and Optical Properties of BeO Nanosheet
Ab initio study of zinc chloride dication ZnCl2+ in the gas phase
Ab initio chemical kinetics for the N2H4 + NOx (x=1-3) reactions and related reverse processes
Ab initio Lattice Thermal Conductivity of MgSiO3 Perovskite as Found in Earth%26apos;s Lower Mantle
Ab initio investigation of the structural and unusual electronic properties of alpha-CuSe (klockmannite)
Ab initio calculation of relative permittivity of La-doped HfO2
Ab initio study of solvent-dependent one-, two- and three-photon absorption properties of PRODAN-based chemo-sensors
Ab initio local energy and local stress: application to tilt and twist grain boundaries in Cu and Al
Ab initio thermodynamic and thermophysical properties of sapphirine end-members in the join Mg4Al8Si2O20-Mg3Al10SiO20
Ab initio study of different structures of CaC: Magnetism, bonding, and lattice dynamics
Ab initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
Ab initio characterization of a Ni-related defect in diamond: The W8 center
Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes
Ab initio characterization of Ti decorated SWCNT for hydrogen storage
Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide
Ab initio theory for current-induced molecular switching: Melamine on Cu(001)
Ab initio calculation of the electronic absorption spectrum of liquid water
Ab initio analysis of plasmon dispersion in sodium under pressure
Ab initio study of collective dynamics in the liquid phase of the equimolar alloy CsAu: Evidence for a nonmetallic state
Ab initio simulation of crystallization of amorphous Ge-Te-In system
Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials
Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion
Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes
Ab initio intermolecular potential energy surfaces of HeCS2, NeCS2 and ArCS2 complexes
Ab initio theoretical study of the 4f(8) and 4f(7)5d manifolds of Tb3+-doped BaF2 cubic sites
Ab initio modeling of a potent isophthalamide-based BACE-1 inhibitor: amino acid decomposition analysis
Ab initio calculations for the far infrared collision induced absorption by N-2 gas
Ab initio intermolecular potential energy surfaces for the Ar-NCCN van der Waals complexes
Ab initio- and density-functional studies of conformational behaviour of N-formylmethionine in gaseous phase
Ab initio theory of the many-body interaction and elastic properties of rare-gas crystals under pressure
Ab initio potential energy curves and transition dipole moments for the low-lying states of CH+
Ab initio path to heavy nuclei
Ab initio many-body calculations of nucleon-He-4 scattering with three-nucleon forces
Ab initio study of the lowest-lying electronic states of the LiAs molecule
Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides
Ab initio study of the electronic and magnetic structure of the TiO2 rutile (110)/Fe interface
Ab initio study on the paths of oxygen abstraction of hydrogen trioxide (HO3) molecule in the HO3 + SO2 reaction
Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra
Ab initio simulations of MgO under extreme conditions