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Ab initio analysis of the optical, electronic and elastic properties of the hydrogen-storage single crystals LiNH2
Ab initio linear response and frozen phonons for the relaxor PbMg1/3Nb2/3O3
Ab initio chemical kinetics for reactions of ClO with Cl2O2 isomers
Ab initio parameterization of an all-atom polarizable and dissociable force field for water
Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion
Ab initio studies on the proton dissociation and infrared spectra of sulfonated poly(ether ether ketone) (SPEEK) membranes
Ab initio study of ferromagnetism in edged iron nanowires under axial strain
Ab initio molecular dynamics simulations of low-energy recoil events in ThO2, CeO2, and ZrO2
Ab initio study of the structures and electronic states of small neutral and ionic DABCO - Ar-n clusters
Ab initio calculation of many-body effects on the second-harmonic generation spectra of hexagonal SiC polytypes
Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies
Ab initio theory of Fano resonances in plasmonic nanostructures and metamaterials
Ab initio carbon capture in open-site metal-organic frameworks
Ab initio approaches to designing alloy phase equilibria
Ab initio study of the factors affecting the ground state of rare-earth nickelates
Ab initio study of the distribution of point defects at grain boundaries in crystalline silicon
Ab initio study on structural stability of uranium carbide
Ab initio study of the low-pressure phases of Ti3O5
Ab initio investigation on hybrid graphite-like structure made up of silicene and boron nitride
Ab initio study of native defects in SnO under strain
Ab initio modelling of volatile fission products in uranium mononitride
Ab initio study on the hydrogen desorption from MH-NH3 (M = Li, Na, K) hydrogen storage systems
Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)(2) Laves phases
Ab initio simulations of hot dense methane during shock experiments
Ab initio non-adiabatic molecular dynamics
Ab initio characterization of the flexural B3H8- anion found in the reversible dehydrogenation
Ab initio search for global minimum structures of neutral and anionic B4H5 clusters. Optical isomerism in B4H5 and B4H5-
Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces
Ab initio calculations of BaTiO3 (111) surfaces
Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3
Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
Ab initio calculations of rare-earth diffusion in magnesium
Ab initio prediction of vacancy properties in concentrated alloys: The case of fcc Cu-Ni
Ab initio study of chain branching reactions involving second generation products in hydrocarbon combustion mechanisms
Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field-determination of the absolute molecular configuration
Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon
Ab initio molecular dynamics simulations with linear scaling: application to liquid ethanol
Ab initio study of 2DEG at the surface of topological insulator Bi2Te3
Ab initio calculations of electron affinity and ionization potential of carbon nanotubes
Ab initio study of the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn
Ab initio study of temperature- and pressure dependence of energy and phonon-induced dephasing of electronic excitations in CdSe and PbSe quantum dots
Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding
Ab initio analysis of the Cope rearrangement of germacrane sesquiterpenoids
Ab initio calculations of phonon transport in ZnO and ZnS
Ab initio calculation of structure and transport properties of He...X (X = Zn, Cd, Hg) van der Waals complexes
Ab initio studies of electron correlation and Gaunt interaction effects in the boron isoelectronic sequence using coupled-cluster theory
Ab initio investigation of the possibility of formation of endohedral complexes between H-2 molecules and B-, N- and Si-doped C-60 fullerenes
Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries
Ab initio calculations of phonon spectra of (GaP)(n) (AlP)(m) superlattices
Ab initio calculation of the lattice dynamics of the boron group-V compounds under high pressure
Ab initio study of confinement and surface effects in hexagonal AlN nanotubes
Ab initio study of the influence of nanoscale doping inhomogeneities in the phase separated state of La1-xCaxMnO3
Ab initio molecular dynamics simulations of properties of a-Al2O3/vacuum and a-ZrO2/vacuum vs a-Al2O3/Ge(100)(2x1) and a-ZrO2/Ge(100)(2x1) interfaces
Ab initio calculation of chromium oxide containing Ti dopant
Ab initio approach to the electronic properties of sodium-ammonia clusters: Comparison with ammonia clusters
Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n <= 12
Ab initio modeling of Bose-Einstein condensation in Pb2V3O9
Ab initio study of the stabilities of and mechanism of superionic transport in lithium-rich antiperovskites
Ab initio calculations of electronic structure, chemical bonding and magnetic properties of Sn1-xCrxO2-y (0.0 <= x <= 0.25; y=0.0625)
Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Ab initio systematic study of chirality effects on phonon spectra, mechanical and thermal properties of narrow single walled carbon nanotubes
Ab initio study of the structural, electronic and elastic properties of AgSbTe2, AgSbSe2, Pr3AlC, Ce3AlC, Ce3AlN, La3AlC and La3AlN compounds
Ab initio parametrized model of strain-dependent solubility of H in alpha-iron
Ab initio calculations of Fe-Ni clusters
Ab initio study of isolated chlorine defects in cubic SiC
Ab initio non-relativistic spin dynamics
Ab initio studies of the tunneling magneto-Seebeck effect: Influence of magnetic material
Ab initio calculations of the equation of state of hydrogen in a regime relevant for inertial fusion applications
Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus
Ab initio study of H, He, Li and Be impurity effect in tungsten Sigma 3{112} and Sigma 27{552} grain boundaries
Ab initio variational approach for evaluating lattice thermal conductivity
Ab initio description of segregation and cohesion of grain boundaries in W-25 at.% Re alloys
Ab initio study of intrinsic defects in zirconolite
Ab initio molecular dynamical investigation of the finite temperature behavior of the tetrahedral Au-19 and Au-20 clusters
Ab initio study of electronic structure and magnetic properties of MFe3N (M = Ru and Os)
Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view
Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals
Ab initio treatment of charge transfer in ion-molecule collisions based on one-electron wave functions
Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C-24
Ab initio elastic properties and tensile strength of crystalline hydroxyapatite
Ab initio quasiparticle band structure of ABA and ABC-stacked graphene trilayers
Ab initio calculation of differential cross sections for the double ionization of water vapour by electron impact