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Ab initio investigations of the binary complexes Rg-lBr (Rg = He, Ne, Ar, Kr, Xe)
Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si(100)-2 x 1 surface
Ab initio calculations of heavy-actinide hexahalide compounds: do these heavy actinides behave like their isoelectronic lanthanide analogues?
Ab initio kinetics predictions for H-atom abstraction from 2-butanone by Hover dot and Cover dotH(3) and the subsequent unimolecular reactions
Ab initio dynamics of unimolecular decomposition of beta-propiolactone and beta-propiolactam
Ab initio modelling of oxygen vacancies and protonic defects in La1-xSrxFeO3-delta perovskite solid solutions
Ab initio study of cationic water cluster (H2O)(9)(+) via particle swarm optimization algorithm
Ab initio study on pressure induced structural sequence in LaF3 up to 2 Mbar
Ab initio quantum transport in polycrystalline graphene
Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure
Ab initio study of iron adatom-vacancies in armchair graphene nanoribbons
Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C2N)
Ab initio-assisted assessment of the CaO-SiO2 system under pressure
Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries
Ab initio study of the ferroelectric strain dependence and 180 degrees domain walls in the barium metal fluorides BaMgF4 and BaZnF4
Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers
Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering
Ab initio thermodynamic properties and their uncertainties for crystalline alpha-methanol
Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1-xTixO3
Ab initio calculations of L1(0) FePdH multilayered structure
Ab initio and atomistic simulation of local structure and defect segregation on the tilt grain boundaries in silicon
Ab initio study of the energy loss near sulfur K and L-2,L-3 edges of layered MS2 (M = Ta, Nb and V) in trigonal prismatic and octahedral structures
Ab initio calculations of ionic hydrocarbon compounds with heptacoordinate carbon
Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3
Ab initio molecular dynamics study on the local structures in Ce70Al30 and La70Al30 metallic glasses
Ab initio calculation of energy levels of trivalent lanthanide ions
Ab initio study of high dielectric constant oxide-perovskites: perspective for miniaturization technology
Ab initio predicted elastic and thermodynamic properties of Imm2-BN under high pressure
Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts
Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives
Ab initio investigation on the stability of H-6 Carbon
Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications
Ab initio analysis on potential superbases of several hyperlithiated species: Li3F2O and Li3F2OHn (n=1, 2)
Ab initio GGA plus U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe
Ab initio study on nonmetal and nonmagnetic metal atoms doped arsenene
Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine
Ab initio simulations of water splitting on hematite
Ab initio modeling of transport and thermodynamic stability for hafnia memristive devices
Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
Ab initio calculations on RE-TM-O-3 perovskites: A comparative study of cation effect
Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria
Ab initio phonon point defect scattering and thermal transport in graphene
Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography
Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel
Ab initio-Aided Sensitizer Design for Mn4+-Activated Mg2TiO4 as an Ultrabright Fluoride-Free Red-Emitting Phosphor
Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in beta-eucryptite
Ab initio study of oxygen interstitial diffusion near Si : HfO2 interfaces
Ab initio calculation on oxamidato-bridged binuclear copper(II) complex as structural unit
ab initio calculations of 1,2-bidentate thiolato complexes of Fe, Co and Ni
Ab initio study of vanadium catecholate bidentate complexes
Ab initio study on the H-bonding complexes formed from phenol and a series of amides
Ab initio study on oxamide-derivative-bridged binuclear nickel(II) complex
Ab initio studies on the electronic structure of FeOH
Ab initio pseudopotential studies of equilibrium lattice structures and phonon modes of bulk BC3
Ab initio pseudopotential studies of cubic BC2N under high pressure
Ab initio structural identification of high density cubic BC2N
Ab initio calculations of the mechanical and acoustic properties of Ti-2-based Heusler alloys under pressures
Ab initio calculation of the properties and pressure induced transition of Sn
Ab initio calculations of the hyperfine structure of zinc and evaluation of the nuclear quadrupole moment Q(Zn-67)
Ab initio translationally invariant nonlocal one-body densities from no-core shell-model theory
Ab initio calculation of the calorimetric electron-capture spectrum of Ho-163: Intra-atomic decay into bound states
Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation
Ab initio dynamical stability of tungsten at high pressures and high temperatures
Ab initio kinetic Monte Carlo simulation of seeded emulsion polymerizations of styrene
Ab initio studies of early stages of AlN growth process on the oxygen-terminated diamond (111) surface
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3
Ab initio calculations of Gamow-Teller strengths in the sd shell
Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene
Ab initio calculation of femteoecond-time-resolved photoelectron spectra of NO2 after excitation to the A-band
Ab initio calculations, structure, NBO and NCI analyses of X-H. . .pi interactions
Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features
Ab initio study of the CO-N-2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum
Ab initio identification of the Li-rich phase in LiFePO4
Ab initio calculation of stressed cesium iodide lattices and resulting surface plasmon resonance peak shifts
Ab initio study of the (2 x 2) phase of barium on graphene
Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene
Ab initio calculations of the electronic structure and specific optical features of beta-LiNH4SO4 single crystals
Ab initio structural studies of cyclobutylmethyl cations: effect of fluoroalkyl groups on the relative stability of the carbocations
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
Ab initio study of growth mechanism of omega precipitates in Al-Cu-Mg-Ag alloy and similar systems
Ab into study on the electronic structure and laser cooling of SiH
Ab initio molecule dynamic simulation of Cu(OH)(2) interaction with sphalerite (110) surface