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Ab initio and RRKM calculations for the decomposition channels of CH3OBr and BrCH2OH
Ab initio study of structural, electronic and dynamical properties of MgAuSn
Ab initio calculations of the adsorption and reaction of acetonitrile on Si(001)
Ab initio study on the surface chemistry and nanotribological properties of passivated diamond surfaces
Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane)
Ab initio molecular dynamics simulation of the OH center dot radical in liquid water
Ab initio calculation of hydrogen bonding between hydrogen fluoride molecule and hydroperoxy radical: HF center dot HO2
Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies
Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical
Ab initio investigation of graphene-based one-dimensional superlattices and their interfaces
Ab initio study of lithium-doped graphane for hydrogen storage
Ab initio studies of possible magnetism in a BN sheet by nonmagnetic impurities and vacancies
Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface
Ab initio group contribution method for activation energies for radical additions
Ab initio Monte Carlo simulations applied to a Si-5 cluster
Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane
Ab initio study on the spin-forbidden reaction HNO((1)A ')+H-2 -> NH((3)Sigma)+H2O
Ab initio Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the L-shell edges
Ab initio electronic band structure calculation of InP in the wurtzite phase
Ab initio folding of proteins with all-atom discrete molecular dynamics
Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF
Ab initio investigations of the radical-radical reaction of O(P-3)+C3H3
Ab initio-based approach to reconstruction, adsorption and incorporation on GaN surfaces
Ab initio molecular orbital and RRKM calculations of the thermal unimolecular dissociation of the CH2ClO radical
Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C-O and C-Cl cleavage
Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation
Ab initio construction of a eukaryotic transcriptome by massively parallel mRNA sequencing
Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron
Ab initio study of the hydrogen abstraction reaction H2O2+OH -> HO2+H2O
Ab initio potential energy surfaces for NH((3)Sigma(-))-NH((3)Sigma(-)) with analytical long range
Ab initio analysis of electron-phonon coupling in molecular devices
Ab initio study of 3d, 4d, and 5d transition metal adatoms and dimers adsorbed on hydrogen-passivated zigzag graphene nanoribbons
Ab initio charge density analysis of (B6C)(2-) and B4C3 species - How to describe the bonding pattern?
Ab initio quantum study of UV absorption spectra of cis- and trans-hexatriene