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Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+
Ab initio potential energy surface and rovibrational energies of H2F+
Ab initio studies of some hydrogen-bonded complexes of fluoroform - Evidence for blue-shifted behaviour (vol 1023, pg 163, 2012)
Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2
Ab initio investigation of the electronic structure of CeRh2Sb2
Ab initio investigations of the electronic structure and lithium stability in Li2UN2 and LiUN2
Ab initio modeling of the structural, electronic, and optical properties of A(II)B(IV)C(2)(V) semiconductors
Ab initio calculations of the lowest electronic states in the CuNO system
Ab initio study of oxygen point defects on tungsten trioxide surface
Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives
Ab initio-based study for adatom kinetics on AlN(0001) surfaces during metal-organic vapor-phase epitaxy growth
Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident
Ab initio determination of the ionization potentials of water clusters (H2O)(n) (n=2-6)
Ab initio calculations of the structural, electronic and elastic properties of K3CrF6
Ab initio calculation of correlation effects for the O 1s core electron binding energy in MgO
Ab initio study of the stability of beryllium clusters: accurate calculations for Be2-6
Ab initio study of the silicon-bismuth interface: Bismuth nanolines and bismuth-covered silicon nanoparticles
Ab initio crystal structure determination of two chain functionalized pyrroles from synchrotron X-ray powder diffraction data
Ab initio Calculations of Some Electronic and Vibrational Properties of Molecules Based on Multi-Layered Stacks of Cyclic C-6
Ab initio simulation of p-type silicon crystals
Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs)
Ab initio quartic force field of stannane and rotational analysis of the nu(1) infrared band of (HSnD3)-Sn-120
Ab initio detection of fuzzy amino acid tandem repeats in protein sequences
Ab initio study of the mechanisms of reactions of NF3 with aliphatic and benzylic substrates
Ab initio molecular dynamics determination of competitive O-2 vs. N-2 adsorption at open metal sites of M-2(dobdc)
Ab initio velocity-field curves in monoclinic beta-Ga2O3
Ab initio calculation of electron-phonon coupling in monoclinic beta-Ga2O3 crystal
Ab initio study of PbCr(1-x)SxO4 solid solution: an inside look at Van Gogh Yellow degradation
Ab initio modeling of MAX phase solid solutions using the special quasirandom structure approach
Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic
Ab initio engineering of materials with stacked hexagonal tin frameworks
Ab initio design of drug carriers for zoledronate guest molecule using phosphonated and sulfonated calix[4]arene and calix[4]resorcinarene host molecules
Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO4
Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L1(0) FeNi (tetrataenite)
Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models
Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W
Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH-
Ab initio study on the structural, electronic, optical and electrical properties of Mo-, Nb- and Ta-doped rutile SnO2
Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide
Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers
Ab initio nuclear response functions for dark matter searches
Ab initio study of the nature and stability of the defects and multi-vacancies in TaN. Comparison with TiN
Ab initio study of the magnetic behavior of metal hydrides: A comparison with the Slater-Pauling curve
Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280-7800 cm(-1))
Ab initio study of electronic properties and dielectric response of graphyne-like boron nitride sheet
Ab initio simulation of gap discrete breathers in strained graphene
Ab initio study of the operating mechanisms of tris(trimethylsilyl) phosphite as a multifunctional additive for Li-ion batteries
Ab initio perspective on structural and electronic properties of iron-based superconductors
Ab initio Calculations and Experimental Properties of CuAlxGa1-xTe2 for Photovoltaic Solar Cells
Ab initio assessment of Bi1-xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting
Ab initio modeling of 2D layered organohalide lead perovskites
Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces
Ab initio dynamical vertex approximation
Ab initio modeling of steady-state and time-dependent charge transport in hole-only alpha-NPD devices
Ab initio calculations of the elastic and thermodynamic properties of gold under pressure
Ab initio study of electronic excitations and the dielectric function in molybdenum disulfide monolayer
Ab initio calculations of optical properties of silver clusters: cross-over from molecular to nanoscale behavior
Ab initio design of CsSn(XxY1-x)(3) (X and Y = Cl, Br, and I) perovskites for photovoltaics
Ab initio study of the p-hole magnetism at polar surfaces of ZnO: the role of correlations
Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2-DMF complex
Ab initio simulations of pseudomorphic silicene and germanene bidimensional heterostructures
Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys
Ab initio study of sodium cointercalation with diglyme molecule into graphite
Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2CO12P7
Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide
Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH-
Ab initio study of ground and excited states of (LiCa)-Li-6-Ca-40 and (LiSr)-Li-6-Sr-88 molecules
Ab initio MCSCF study on several azide molecules: energy component analysis of the pseudo-Jahn-Teller effect
Ab initio calculations of Ca III Stark broadening parameters, transition probabilities and radiative lifetimes
Ab initio calculation of excess properties of La1-x(Ln,An)(x)PO4 solid solutions
Ab initio study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity-violation effects
Ab initio study of neutron drops with chiral Hamiltonians
Ab initio calculation investigation on the molecular conformation of aza-bridged bis-phenanthroline macrocyclic compound
Ab initio molecular dynamics with quantum Monte Carlo
Ab initio prediction of structural, electronic, magnetic and optical properties of Ba2GdSbO6
Ab initio triangle maps for new insights into the crystal wave functions of carbon allotropes
Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4
Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys
Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface
Ab initio thermodynamic study of the SnO2(110) surface in an O-2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2
Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) -> HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs
Ab initio Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin
Ab initio study of the parent (BCC) and martensitic (HCP) phases of nonferrous Ti, Zr, and Hf metals