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Ab initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth
Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fe-x)O system
Ab initio P-T phase diagram of NaBH4
Ab initio total energy study of adsorption and diffusion on the Si(100) surface
Ab initio calculations of zinc-blende CrAs/GaAs superlattices
Ab initio study of the band structures of different phases of higher manganese silicides
Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x <= 0.25)
Ab initio studies of structural, elastic and electronic properties of ZrxNb1-xC and ZrxNb1-xN alloys
Ab initio study of structural and electronic properties and hyperfine interactions at the Ta nucleus in Ta-doped monoclinic HfO(2)
Ab initio and Time Dependent Density Functional Theory Study of the Structural and Spectral Properties of Two Flavones Derived from Limnophila indica Species
Ab initio calculation of solid-state NMR spectra for different triazine and heptazine based structure proposals of g-C3N4
Ab initio calculations on C6H6 center dot center dot center dot(HF)(n) clusters - X-H center dot center dot center dot pi hydrogen bond
Ab initio study on the high superconducting transition temperature in calcium under high pressure
Ab initio calculation of phonons for bulk TiC and TiC(001)(1X1)
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
Ab initio modelling of oxygen vacancy arrangement in highly defective HfO2 resistive layers
Ab initio study of hydrogenic effective mass impurities in Si nanowires
Ab initio study of He trapping, diffusion and clustering in Y2O3
Ab initio studies of structural, electronic, optical, elastic and thermal properties of CuGaTe2
Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release
Ab initio study of optical and vibrational properties of Ni3C
Ab initio and QSAR study of several etoposides as anticancer drugs: Solvent effect
Ab initio and DFT study of prototropic and metallotropic 1,5-shifts of isolobal cyclopentadienyl derivatives
Ab initio perceptual learning of foreign language sounds: Spanish consonant acquisition by Chinese learners
Ab initio simulations of the dynamic ion structure factor of warm dense lithium
Ab initio reappraisal of the < c plus a > dislocation-associated stacking faults in hcp titanium: a new dissociation mechanism
Ab initio modeling of dislocation core properties in metals and semiconductors
Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis
Ab initio based empirical potential applied to tungsten at high pressure
Ab initio calculations of uranium and thorium storage in CaSiO3-perovskite in the Earth%26apos;s lower mantle
Ab initio state-specific N-2 + O dissociation and exchange modeling for molecular simulations
Ab initio study of electronic and magnetic properties in TM-doped 2D silicon carbide
Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes
Ab initio study on anomalous structures of anionic [(N-heterocycle)-CO2](-) complexes
Ab initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions
Ab initio calculation of the potential bubble nucleus Si-34
Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
Ab initio excited states from the in-medium similarity renormalization group
Ab initio no-core properties of Li-7 and Be-7 with the JISP16 and chiral NNLOopt interactions
Ab initio density functional theory calculation of La5Ti2Cu1-xAgxS5O7 solid solution semiconductor photocatalysts for water splitting
Ab initio study of the strain dependence of thermopower in electron-doped SrTiO3
Ab initio transition dipole moments and potential energy curves for the low-lying electronic states of CaH
Ab initio study of the structure and stability of CaMg(CO3)(2) at high pressure
Ab initio modeling of vacancies, antisites, and Si dopants in ordered InGaAs
Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV
Ab initio prediction of a new allotrope of two-dimensional silicon
Ab initio molecular dynamics study for C-Br dissociation within BrH2C-Cae equivalent to C-(ads) adsorbed on an Ag(111) surface: a short-time Fourier transform approach
Ab initio solution of macromolecular crystal structures without direct methods
Ab initio investigation of Jahn-Teller-distortion-tuned Li-ion migration in lambda-MnO2
Ab initio study of doping effects in the 42214 compounds: A new family of layered iron-based superconductors
Ab initio calculations for the first-positive bands of N-2
Ab initio molecular dynamics study of temperature and pressure-dependent infrared dielectric functions of liquid methanol
Ab initio investigation of possible candidate structures and properties of water cluster (H2O)(7)(+) via particle swarm optimization method
Ab initio investigation into the structure and properties of Ir-Zr intermetallics for high-temperature structural applications
Ab initio study of N-doped beta-Ga2O3 with intrinsic defects: the structural, electronic and optical properties
Ab initio molecular dynamics simulation on the glass forming ability of Ni-metalloid amorphous alloys
Ab initio and phenomenological studies of the static response of neutron matter
Ab initio study of laser cooling of AlF+ and AlCl+ molecular ions
Ab initio determination of electron affinity of polar nitride surfaces, clean and under Cs coverage
Ab initio and experimental studies of polarization and polarization related fields in nitrides and nitride structures
Ab initio Study of Tunable Band Gap of Monolayer and Bilayer Phosphorene by the Vertical Electronic Field
Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene: Evolution of magnetic alignment
Ab initio study of the trimethylaluminum atomic layer deposition process on carbon nanotubes-An alternative initial step
Ab initio study of He-He interactions in homogeneous electron gas
Ab initio model for GaAs1-xNx chemical beam epitaxy using GaAs(100) surface stability over As-2, H-2, and N-2
Ab initio molecular dynamics study of lithium diffusion in tetragonal Li7La3Zr2O12
Ab initio research of energy loss for energetic protons in solid-density Be
Ab initio research of stopping power for energetic ions in solids
Ab initio molecular dynamics simulations of low energy recoil events in MgO
Ab initio study of the electronic and transport properties of waved graphene nanoribbons
Ab initio study of AlBu3i self-association
Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO2 surface: The case of terminal oxygen atom exchange
Ab initio calculations of structural and magnetic properties of Ni-Co-Mn-Cr-Sn supercell
Ab initio studies of magnetic anisotropy energy in highly Co-doped ZnO
Ab initio study of structural, electronic, and thermal properties of Pt1-xPdx alloys
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
Ab initio simulations of liquid carbon monoxide at high pressure
Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation
Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments
Ab initio simulation of planar shock waves
Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds
Ab initio study of several static and dynamic properties of bulk liquid Ni near melting