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Ab initio study of scintillating lanthanide oxyhalide host materials
Ab initio and DFT studies on ionization of octopamine and 6-aminopenicillanic acid in aqueous solution
Ab initio prediction of novel alkalides FLi2-M-Li2F (M = Li, Na and K)
Ab initio study of vibrational and optical properties of stable ZnmOn (m + n=2 to 5) nanoclusters
Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of NeH+
Ab initio studies on the structure of and atomic interactions in cellulose IIII crystals
Ab initio characterization of the lowest-lying electronic states of the NaAs molecule
Ab initio approach to model x-ray diffraction in warm dense matter
Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube
Ab initio investigations on lithium-superhalogen (Li-X) complexes (X = LiF2, BeF3, BF4 and PF6): competition between s-block and p-block anions
Ab initio two-component Ehrenfest dynamics
Ab initio theory of many-body interaction and phonon frequencies of rare-gas crystals under pressure in the model of deformable atoms
Ab initio method of optical investigations of CdS1-xTex alloys under quantum dots diameter effect
Ab initio calculations and ellipsometry measurements of the optical properties of the layered semiconductor In4Se3
Ab initio studies on the electronic structure of CeIrSi3
Ab initio Study of Selected PAMAM Dendrimers: von Neumann Entropies Analysis
Ab initio study of compressed Ar(H-2)(2): Structural stability and anomalous melting
Ab initio study of hydrogen insertion in ultrathin transition metal doped V films: Structural and electronic properties
Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid Bi near melting using real-space pseudopotentials
Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one
Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 7-acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin molecule
Ab initio HF and DFT calculations on an organic non-linear optical material
Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole
Ab initio study of Yb on the Ge(111)-(3 x 2) and Si(111)-(3 x 2) surfaces
Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms
Ab initio study of the structural, electronic and optical properties of NaTaO3
Ab initio volume-dependent elastic and lattice dynamics properties of KTaO3
Ab initio investigation of high-pressure phase relation and elasticity in the NaAlSi2O6 system
Ab initio study of basic material properties of Fe, Co, and Ni ferromagnetic crystals
Ab initio quality neural-network potential for sodium
Ab initio study of the structure and stability of ThF (n) ((4-n)+) complexes (n=1-8)
Ab initio calculations of structural, elastic, and electronic properties of silver nitrides
Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene
Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4
Ab initio characterization of the Mg-HF van der Waals complex
Ab initio characterization of the Ca-HCl van der Waals complex
Ab initio studies of electron correlation effects in the atomic parity violating amplitudes in Cs and Fr
Ab initio study of solute transition-metal interactions with point defects in bcc Fe
Ab initio calculation of band edges modified by (001) biaxial strain in group IIIA-VA and group IIB-VIA semiconductors: Application to quasiparticle energy levels of strained InAs/InP quantum dot
Ab initio potentials of F + Li-2 accessible at ultracold temperatures
Ab initio study on pressure-induced change of effective Coulomb interaction in superconducting yttrium
Ab initio calculations of N-14 and N-15 hyperfine structures
Ab initio study of the binding of collagen amino acids to graphene and A-doped (A = H, Ca) graphene
Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects
Ab initio calculations of scytonemin derivatives of relevance to extremophile characterization by Raman spectroscopy
Ab initio investigation of lithium on the diamond C(100) surface
Ab initio transition state theory for polar reactions in solution
Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory
Ab initio simulations of molten Ni alloys
Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels
Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination
Ab initio molecular dynamics simulations using a Chebyshev-filtered subspace iteration technique
Ab initio and NBO analysis of the conformational properties of 1,2-oxathiane mono-S-oxide, 1,2-dithiane mono-S-oxide and 1,2-thiaselenane mono-S-oxide
Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
Ab initio study of point defect structures and energetics in ZrC
Ab initio density functional theory plus U predictions of the shear response of iron oxides
Ab initio DFT plus U predictions of tensile properties of iron oxides
Ab initio investigation of the melting line of nitrogen at high pressure
Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C-6 structures
Ab initio study of oxygen reduction mechanism at Pt-4 cluster
Ab initio calculation of H + He+ charge-transfer cross sections for plasma physics
Ab initio study of 3s core-level x-ray photoemission spectra in transition metals
Ab initio investigation on the nonlinear optical properties of CdnTen (n=1-10) clusters
Ab initio study of the polymerisation of cyclopentasilane
Ab initio molecular-dynamics study of structural, bonding, and dynamic properties of liquid B2O3 under pressure
Ab initio study of magnetic structure and exchange coupling in Co2MnSi/Cr/Co2MnSi trilayers
Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations
Ab initio study on S(N)2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]
Ab initio study of magnetism at iron surfaces under epitaxial in-plane strain
Ab initio study of ferroelectric closure domains in ultrathin PbTiO3 films
Ab initio electronic structures of rhombohedral and cubic HgXO3 (X = Ti, Pb)
Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
Ab initio quantum mechanics of a cluster of SiH4 and two H-2 molecules, together with its dimer and trimer
Ab initio tensile tests of Al bulk crystals and grain boundaries: Universality of mechanical behavior
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argonargon interatomic potential and rovibrational spectra (vol 107, pg 2181, 2009)
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon
Ab initio-based approach to the reconstruction on InAs(1 1 1)A wetting layer grown on GaAs substrate
Ab initio-based approach to structural modulation on 4H-SiC(1 1 (2)over-bar 0) during MBE growth
Ab initio prediction for the ionic conduction of lithium in LiInSiO4 and LiInGeO4 olivine materials
Ab initio calculation of vibrational frequencies of AsO glass