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Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides
Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation
Ab initio study of hot electrons in GaAs
Ab initio theory for femtosecond spin dynamics, angle-resolved fidelity analysis, and the magneto-optical Kerr effect in the Ni-3(CH3OH) and Co-3(+) (CH3OH) clusters
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
Ab initio calculation of the ro-vibrational spectrum of H2F+
Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays
Ab initio study of Si doping effects in Pd-Ni-P bulk metallic glass
Ab initio and anion photoelectron study of AunRhm (n=1-7, m=1-2) clusters
Ab initio calculations of the optical properties of crystalline and liquid InSb
Ab initio-driven nuclear energy density functional method A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels
Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2
Ab initio study of the lattice stability of beta-SiC under intense laser irradiation
Ab initio study of the O4H+ novel species: spectroscopic fingerprints to aid its observation
Ab initio study on the low-lying excited states of gas-phase PH+ cation including spin-orbit coupling
Ab initio quantum-enhanced optical phase estimation using real-time feedback control
Ab initio analysis of the topological phase diagram of the Haldane model
Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal-semiconductor junction
Ab initio calculation of the real contact area on the atomic scale
Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
Ab initio study of structural, electronic, and thermal properties of Ir1-xRhx alloys
Ab initio energy loss spectra of Si and Ge nanowires
Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials
Ab initio study of two quinoline derivatives as corrosion inhibitor in acidic media: electronic structure, inhibitor-metal interaction, and nuclear quadrupole resonance parameters
Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
Ab initio molecular dynamics investigation of proton delocalization in crown ether complexes with H3O+ and NH4 (+)
Ab initio investigations of the elastic properties of chlorates and perchlorates
Ab initio calculation of thermodynamic, transport, and optical properties of CH2 plastics (vol 22, 053303, 2015)
Ab initio modelling of the interaction of H interstitials with grain boundaries in bcc Fe
Ab initio dynamical exchange interactions in frustrated antiferromagnets
Ab interno bleb needling revision: a new approach
Ab initio quantum Monte Carlo simulation of the warm dense electron gas
Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube
Ab initio relaxation times and time-dependent Hamiltonians within the steepest-entropy-ascent quantum thermodynamic framework
Ab initio calculation of inelastic scattering
Ab initio study of the BaTiO3/Ge interface
Ab initio calculations and rate equation simulations for vacancy and vacancy-oxygen clustering in silicon
Ab initio approach to photostriction in classical ferroelectric materials
Ab initio calculations of the phonon and thermal properties of a (GaAs)(1)/(AlAs)(1) superlattice and comparing them with the Ga0.5Al0.5As alloy
Ab initio study of charge transfer in low energy collisions of B4+ with H
Ab initio modelling of solute segregation energies to a general grain boundary
Ab initio phonon scattering by dislocations
Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase
Ab initio molecular dynamics simulation of low energy radiation responses of alpha-Al2O3
Ab initio no-core solutions for Li-6
Ab initio sampling of transition paths by conditioned Langevin dynamics
Ab initio Modelling of Plasmons in Metal-semiconductor Bilayer Transition-metal Dichalcogenide Heterostructures
Ab initio study of the electronic structure, magnetic and dynamics properties in LiMO2 and NaMO2 and (M=V and Cr) as electrode cathode material for batteries
Ab initio simulation of permanent densification in silica glass
Ab initio prediction of the high-pressure phase diagram of BaBiO3
Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn2Al-LDH: Structural analysis and evaluation of their basic and acid sites
Ab initio exploration of d(0) digital magnetic heterostructures: the case of MgO and CaO delta-doped with potassium
Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers
Ab initio calculation of energy levels for phosphorus donors in silicon
Ab initio study of magnetism and interaction of graphene with the polar MnO(111) surface
Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms
Ab initio Molecular Dynamics Simulations on the Structures and Stabilities of Pd Clusters Encapsulated UiO-66 Materials
Ab initio study of electron-phonon coupling in rubrene
Ab initio and DFT studies on structure, vibrational spectra of 4-tert-butyl-1,3-thiazol-2-amine (BTA)
Ab initio folding of mixed-fold FSD-EY protein using formula-based polarizable hydrogen bond (PHB) charge model
ab initio study of 3d transition metal-doping effects in rutile-TiO2: Role of bandgap tunability in conductivity behaviour
Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets
Ab initio interatomic potentials and the thermodynamic properties of fluids
Ab initio studies of two Al grain boundaries subjected to mixed tension/shear mode loading: how shear may promote breakage
Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent
Ab initio study of magnetic properties in the adsorption of transition-metal atoms on arsenene
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals
Ab initio calculations on structural and electronic transport properties of six-atom GaN clusters
Ab initio study of the dolomite to dolomite-II high-pressure phase transition
Ab initio Surface Phase Diagram of Sn/Cu(001): Reconciling Experiments with Theory
Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn-12- and Mn11Cr-acetate clusters)
Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O-2-CO system and prediction of second virial coefficients
Ab initio investigation of the AlN:Er system
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
Ab initio structure solution and thermal stability evaluation of a new Ca(II) 3D coordination polymer using synchrotron powder X-ray diffraction data
Ab initio molecular dynamics study of the structural and electronic transition in VO2
Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling
Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
Ab initio crystal structure and elasticity of tuite, gamma-Ca-3(PO4)(2), with implications for trace element partitioning in the lower mantle
Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions
Ab initio investigations of the phase stability in group IVB and VB transition metal nitrides
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions