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Ab initio study of ternary radical-molecule complexes between HCN(HNC) and HO(HS) species
Ab initio study of water clustering in the presence of a methyl radical
Ab initio study of EMIM-BF(4) molecule adsorption on Li surfaces as a model for ionic liquid/Li interfaces in Li-ion batteries
Ab initio study of EMIM-BF4 crystal interaction with a Li (100) surface as a model for ionic liquid/Li interfaces in Li-ion batteries
Ab initio electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys: The role of defects and interfaces
Ab initio study of the structural and optoelectronic properties of the half-Heusler CoCrZ (Z = Al, Ga)
Ab initio and template-based prediction of multi-class distance maps by two-dimensional recursive neural networks
Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation
Ab initio calculations of the phonon frequencies and related properties of crystalline Ne under pressure
Ab initio post-HF study of electronic charge density distribution of cyclic (B6C)(-2): Concrete evidence of a novel bonding pattern
Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data
Ab initio study of electronic, magnetic, and spectroscopic properties in A- and B-site-ordered perovskite CaCu3Fe2Sb2O12
Ab initio thermal transport properties of nanostructures from density functional perturbation theory
Ab initio investigation of Al- and Ga-doped single-walled boron nitride nanotubes as ammonia sensor
Ab initio investigation of the SCN- chemisorption of single-walled boron nitride nanotubes
Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic, and electronic excitations
Ab initio RAFT emulsion polymerization of butyl acrylate mediated by poly(acrylic acid) trithiocarbonate
Ab initio study of mechanism of cycloaddition reaction between H2Ge = Ge: and acetone
Ab initio study of molecular and atomic oxygen on GeTe(111) surfaces
Ab initio mass tensor molecular dynamics
Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n pi(*) state
Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
Ab initio many-body study of cobalt adatoms adsorbed on graphene
Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms
Ab initio study of the fundamental properties of HgSe, HgTe and their HgSexTe1-x alloys
Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces
Ab initio study of structural stability of small 3d late transition metal clusters: Interplay of magnetization and hybridization
Ab initio calculation of the deformation potential and photoelastic coefficients of silicon with a non-uniform finite-difference solver based on the local density approximation
Ab initio investigation of Ti2Al(C,N) solid solutions
Ab initio phase diagram of oxygen adsorption on W(110)
Ab initio study of structural, electronic, elastic, and phonon properties of ScN and ScP at ambient and high pressure
Ab initio and semi-empirical computational studies on 5-hydroxy-5,6-di-pyridin-2-yl-4,5-dihidro-2H-[1,2,4]triazine-3-thione
Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3- thione
Ab initio study of structural, electronic and optical properties of Ca1-xSrxS compounds
Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties
Ab initio strain engineering of graphene: opening bandgaps up to 1 eV
Ab initio modeling of fused silica, crystal quartz, and water Raman spectra
Ab initio study of the vibrational properties of single-walled silicon nanotubes
Ab initio study of elastic properties of super hard and graphitic structures of C3N4
Ab initio study on influence of dopants on crystalline and amorphous Ge2Sb2Te5
Ab initio prediction of elastic and thermal properties of cubic TiO2
Ab initio calculations of the electronic states of AsH2 including dissociation characteristics
Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxetene
Ab initio molecular orbital and density functional studies on the ring-opening reaction of 2H-thiete
Ab initio simulation of atomic-scale imaging in noncontact atomic force microscopy
Ab initio study of the 1 (2)Delta-(X)over-tilde (2)Pi electronic transition of C2As
Ab initio friction forces on the nanoscale: A density functional theory study of fcc Cu(111)
Ab initio full-potential study of mechanical properties and magnetic phase stability of rare earth diboride compounds
Ab initio study on elastic and thermodynamical properties of Ti1-xZrxC
Ab initio approach to the rate of radiative electron trapping and electron-hole recombination in B-, C-, and N-doped anatase
Ab initio many-body effects in TiSe2: A possible excitonic insulator scenario from GW band-shape renormalization
Ab initio calculations of the electronic, structural and elastic properties of Nb2InC
Ab initio and homology based prediction of protein domains by recursive neural networks
Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile - A comparative study
Ab initio study of the electronic singlet excited-state properties of tryptophan in the gas phase: The role of alanyl side-chain conformations
Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins
Ab initio study of the magnetic ordering in Si/Mn digital alloys
Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications
Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
Ab initio study of gold-doped zigzag graphene nanoribbons
Ab initio tools for the accurate prediction of the visible spectra of anthraquinones
Ab initio investigation on the magnetic ordering in Gd doped ZnO
Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga
Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of calcium dihydride, CaH2
Ab initio electronic and rovibrational structure of MgH(2)2+
Ab initio study of ground state MH2, HMHe+ and MHe22+, M = Mg, Ca
Ab initio study of the nitrogen doped Si43C44H76 nanoparticle: Time-dependent density functional theory
Ab initio free energy of vacancy formation and mass-action kinetics in vis-active TiO(2)
Ab initio study on optoelectronic properties of interstitially versus substitutionally doped titania
Ab initio methods for the optical properties of CdSe clusters
Ab initio calculation of temperature effects in the optical response of open-shell sodium clusters
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
Ab initio investigation of ammonia-borane complexes for hydrogen storage
Ab initio calculations on the effects of additives on alumina phase stability
Ab initio molecular dynamics study on the initial chemical events in nitramines: Thermal decomposition of CL-20
Ab initio calculations of structural and electronic properties of CdTe clusters
Ab initio study of ferromagnetic single-wall nickel nanotubes
Ab initio modeling of complex amorphous transition-metal-based ceramics
Ab initio theoretical study of magnetization and phase stability of the (Fe,Co,Ni)(23)B-6 and (Fe,Co,Ni)(23)Zr-6 structures of Cr23C6 and Mn23Th6 prototypes
Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: Importance of oxygen vacancies
Ab initio elastic properties of talc from 0 to 12 GPa: Interpretation of seismic velocities at mantle pressures and prediction of auxetic behaviour at low pressure
Ab initio calculation of structural, electronic and optical properties of Hg(IO3)(2)