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Ab initio molecular dynamics simulations of the adsorption of the methylguanidine or methylguanidinium on Ag(111)
Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells
Ab initio description of second-harmonic generation from crystal surfaces
Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4
Ab initio study of the excited-state proton transfer mechanisms for 3-hydroxy-2-(thiophen-2-yl) chromen-4-one
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S center dot center dot center dot O chalcogen bonds
Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma
Ab initio study of point defects near stacking faults in 3C-SiC
Ab initio characterization of B, C, N, and O in bcc iron: Solution and migration energies and elastic strain fields
Ab initio charge-carrier mobility model for amorphous molecular semiconductors
Ab initio study of structural, electronic and optical properties of ternary chalcopyrite semiconductors
Ab initio calculation of electron transport in armchair graphane nano structure containing graphene quantum dot
Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4]Cl-4 and Na-4[Al4Si19]
Ab initio studies of the Rg-NO+(X-1 Sigma(+)) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)
Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes
Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides
Ab initio study of boron and aluminum hydrides nanoparticles
Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers
Ab initio approach to structural, electronic, and ferroelectric properties of antimony sulphoiodide
Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O-2 + O system
Ab initio investigations on bulk and monolayer V2O5 as cathode materials for Li-, Na-, K- and Mg-ion batteries
Ab initio study of electronic and magnetic properties in Ni-doped WS2 monolayer
Ab initio modeling of zincblende AlN layer in Al-AlN-TiN multilayers
Ab initio diffuse-interface model for lithiated electrode interface evolution
Ab initio study of Cu impurity diffusion in bulk TiN
Ab initio approach for gap plasmonics
Ab initio study of magnetoelectric coupling in La0.66Sr0.33MnO3/PbZr0.2Ti0.8O3 multiferroic heterostructures
Ab initio study of cross-interface electron-phonon couplings in FeSe thin films on SrTiO3 and BaTiO3
Ab initio investigations of the structural, electronic, and thermoelectric properties of Fe2NbAl-based alloys
Ab initio electronic structure of quasi-two-dimensional materials: A "native" Gaussian-plane wave approach
Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities
Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the (2)Pi shape resonance (vol 144, 104303, 2016)
Ab initio modeling of quasielastic neutron scattering of hydrogen pipe diffusion in palladium
Ab initio solute-interstitial impurity interactions in vanadium alloys: the roles of vacancy
Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5
Ab initio Molecular Dynamics Study of H-2 Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule
Ab initio phonon coupling and optical response of hot electrons in plasmonic metals
Ab initio electronic relaxation times and transport in noble metals
Ab initio study of the influence of resonance stabilization on intramolecular ring closure reactions of hydrocarbon radicals
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Ab initio cycloidal and chiral magnetoelectric responses in Cr2O3
Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1 x 1) surface
Ab initio investigation of the H2O2 + F elementary reaction
Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus
Ab initio phase diagram of iridium
Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy
Ab initio studies of phoshorene island single electron transistor
Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol
Ab initio electron scattering cross-sections and transport in liquid xenon
Ab initio computations of the linear and nonlinear optical properties of stable compounds in Al-In-N system
Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W
Ab initio studies of the structures and vibrational spectra of the hydrogen halide and lithium halide homo- and heterodimers and some mixed hydrogen halide/lithium halide heterodimers
Ab initio insights on photophysics of 9-methylhypoxanthine (vol 114, pg 1907, 2016)
Ab initio insights on photophysics of 9-methyihypoxanthine
Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb
Ab initio crystal structure determination, thermal behaviour, and magnetic characterization of a new nickel coordination polymer based on carboxyethylphosphonic acid and 4,4 '-bipyridine
Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field
Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals
Ab initio calculation and electrochemical verification of a passivated surface on copper with defects in 0.1 M NaOH
Ab initio-based Monte Carlo and mean field studies of phase separated alpha NiSn (alpha =Ti1-xHfx, Ti1-xZrx, Hf1-xZrx) compounds with C1(b) structure
Ab initio theory of iron-based superconductors
Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: The case of the pyrochlore ferromagnet Lu2V2O7
Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation
Ab initio modelling of methane hydrate thermophysical properties
Ab initio study of reactive collisions between Rb(S-2) or Rb(P-2) and OH-((1)Sigma(+))
Ab initio phase stability of some cubic phases of ordered Ni-Fe alloys at high temperatures and pressures
Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster
Ab initio study on the electronic states and laser cooling of AlCl and AlBr
Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)(6)(+)
Ab initio molecular dynamics simulation study of dissociative electron attachment to C6H5(CH2)(n)Cl (n=0, 1, 2, 3, 4)
Ab initio studies of Nb-N-S tri-doped TiO2 with enhanced visible light photocatalytic activity
Ab initio studies on the spin-forbidden cooling transitions of the LiRb molecule
Ab initio and first principles theoretical investigations of triplet-triplet fluorescence in trimethylenemethane biradicals
Ab initio calculation of pentacene-PbSe hybrid interface for photovoltaic applications
Ab initio study of structural and electronic properties of single crystal and core/shell II-VI semiconductor nanowires
Ab initio study of the low-lying electronic states of [Be-Kr]
Ab initio investigation of the adsorption of atomic and molecular hydrogen on AlN nanotubes
Ab initio calculations of elastic properties and electronic structure of L12-Co3(Al,W) under pressure
Ab initio study of the effects of Mg doping on electronic structure of Li(Co, Al)O-2
Ab initio study of the effects of Mg, Al doping on the electronic structure of LiCoO2