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Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect
Ab initio theory of the N2V defect in diamond for quantum memory implementation
Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs
Ab initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn)
Ab initio electromagnetic observables with the in-medium similarity renormalization group
Ab initio study of the composite phase diagram of Ni-Mn-Ga shape memory alloys
Ab initio Calculation and Kinetic Investigation of Monacid-catalyzed Decomposition of Sulfurous Acid
Ab initio study of lattice instabilities of zinc chalcogenides ZnX (X=O, S, Se, Te) induced by ultrafast intense laser irradiation
Ab initio study of the likely orientation relationships of interphase and homophase interfaces in a two-phase HCP plus BCC Mg-Li alloy
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing
Ab initio study of the mechanism of carboxylic acids cross-ketonization on monoclinic zirconia via condensation to beta-keto acids followed by decarboxylation
Ab initio theory and modeling of water
Ab initio modelling of the early stages of precipitation in Al-6000 alloys
Ab initio investigation of pristine and doped single-walled boron nitride nanotubes as acetone sensor
Ab initio electronic stopping power and threshold effect of channeled slow light ions in HfO2
Ab initio calculation of electron-capture cross sections in H+ + BeH collisions
Ab initio studies of coherent spin transport in Fe-hBN/graphene van der Waals multilayers
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity
Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite-like bismuth aluminate
Ab initio study of the electron energy loss function in a graphene-sapphire-graphene composite system
Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C-10 carbon cluster
Ab initio simulation of gaseous mixture flow through an orifice
Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteries
Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach
Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)(6)(+) (vol 145, 154307, 2016)
Ab initio calculations on the initial stages of GaN and ZnO growth on lattice-matched ScAlMgO4 (0001) substrates
Ab initio study: the potential energy curves and ro-vibrational spectrum of low-lying excited states of HCl+ cation
Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnGa
Ab initio investigation of the anomalous phonon softening in FeSi
Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride
Ab initio modeling of decomposition in iron based alloys
Ab initio study of deformed As, Sb, and Bi with an application to thin films
Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb
Ab initio Electronic Structure of Liquid Water
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere
Ab initio search for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Moller-Plesset perturbation theory
Ab initio infrared vibrational modes for neutral and charged small fullerenes (C-20, C-24, C-26, C-28, C-30 and C-60)
Ab initio energetics for modeling phase stability of the Np-U system
Ab initio electron mobility and polar phonon scattering in GaAs
Ab initio ro-vibronic spectroscopy of the 2 Pi PCS radical and (1)Sigma+PCS- anion
Ab initio calculation of halide ligand passivation on PbSe quantum dot facets
Ab initio study of M2SnBr6 (M = K, Rb, Cs): Electronic and optical properties
Ab initio study of nitrogen and position-specific oxygen kinetic isotope effects in the NO + O-3 reaction
Ab initio determination of the traction-separation curve for a metal grain boundary: a critical assessment of strategies
Ab initio study of the phononic origin of negative thermal expansion
Ab interno trabecular bypass surgery with Trabectome for open angle glaucoma
Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells (vol 145, 014703, 2016)
Ab initio calculation and synchrotron X-ray spectroscopy investigations of tin oxides near the Sn L (3) absorption edges
Ab initio quantum dynamics using coupled-cluster
Ab initio study of Cu diffusion in alpha-cristobalite
Ab initio study of high-lying doubly excited states of helium in static electric fields: Complex-scaling generalized pseudospectral method in hyperspherical coordinates
Ab initio parameterization of YFF1, a universal force field for drug-design applications
Ab initio quantum transport simulation of silicide-silicon contacts
Ab initio calculation of the thermal conductivity of indium antimonide
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice (vol 140, 224702, 2014)
Ab initio calculations of elastic constants of plagioclase feldspars
Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature
Ab initio study of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process
Ab initio determination of satellite intensities in transition-metal photoemission spectroscopy using a multiconfiguration framework
Ab initio studies of spin-spiral waves and exchange interactions in 3d transition metal atomic chains
Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
Ab initio analysis of Guinier-Preston-Bagaryatsky zone nucleation in Al-Cu-Mg alloys
Ab initio simulation of hydrogen bonding in ices under ultra-high pressure
Ab initio CALCULATION OF BAND ABSOLUTE INTENSITIES IN IR SPECTRA
Ab initio simulations of iron-nickel alloys at Earth's core conditions
Ab initio two-dimensional multiband low-energy models of EtMe3Sb[Pd(dmit)(2)](2) and kappa-(BEDT-TTF)(2)Cu(NCS)(2) with comparisons to single-band models
Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys
Ab initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum
Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals
Ab initio Investigation of Hydrogen Atom Adsorption and Absorption on Pd(110) Surface
Ab interno trabeculectomy: Outcomes in exfoliation versus primary open-angle glaucoma
Ab initio determination of coarse-grained interactions in double-stranded DNA
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparison
Ab initio quantum dynamical study of photoinduced ring opening in furan
Ab initio properties of Li-group-II molecules for ultracold matter studies
Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
Ab initio charge transfer multiplet calculations on the L-2,L-3 XANES and ELNES of 3d transition metal oxides
Ab initio study of palladium and silicon carbide
Ab initio electronic structure of solid coronene: Differences from and commonalities to picene
Ab initio Green's function calculation of hyperfine interactions for shallow defects in semiconductors