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Ab initio simulation of a 57-residue protein in explicit solvent reproduces the native conformation in the lowest free-energy cluster
Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds
Ab initio estimates of the size of the observable universe
Ab initio study of magnetic interactions of manganese-oxide clusters
Ab initio study of the electronic, mechanical, and vibrational properties of different Al2Si2Sr crystalline phases
Ab initio spectroscopic characterization of the HNNO and ONHN radicals
Ab initio computation of the energies of circular quantum dots
Ab initio chemical kinetics for ClO reactions with HOx, ClOx and NOx (x=1, 2): A review
Ab initio energetics and kinetics study of H-2 and CH4 in the SI clathrate hydrate
Ab initio simulation of UV/vis absorption spectra for atmospheric modeling: method design for medium-sized molecules
Ab initio calculations of 6-and 7-carbon meteoritic amino acids and their diastereomers
Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope
Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments
Ab initio Calculations on the Atomic and Electronic Structures of Oxygen- Doped Hexagonal Ge2Sb2Te5
Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
Ab initio investigation of a possible liquid liquid phase transition in MgSiO3 at megabar pressures
Ab initio thermodynamics calculation of the relative concentration of NV- and NV0 defects in diamond
Ab initio study of nonlinear optical properties of aromatic fused rings
Ab initio study of low-lying excited states of HCl: Accurate calculations of optical valence-shell excitations (vol 137, 154304, 2012)
Ab initio Calculations of the Isotopic Dependence of Nuclear Clustering
Ab initio investigation of supported Au-Mn nanowires
Ab initio spur size calculation in liquid water at room temperature
Ab initio potential energy surfaces describing the interaction of CH(X-2 Pi) with H-2
Ab initio structure determination of kidney stone potassium quadriurate from synchrotron powder diffraction data, a 150 year problem solved
Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals
Ab initio structure determination from prion nanocrystals at atomic resolution by MicroED
Ab initio study of vibronic coupling in the ozone radical cation
Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase
Ab initio study of the ground and excited states of the zinc sulfide diatomic system, ZnS
Ab initio dissipative solitons in an all-photonic crystal resonator
Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - role of vibrational entropic contribution in thermally averaged proton affinities
Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules
Ab initio calculation of vibrational frequencies and Raman spectra of barium peroxide glass including comparison of tetrahedral BaO4 with GeO4 and SiO4
Ab initio determination of atomic structure and energy of surface states of bare and hydrogen covered GaN (0001) surface - Existence of the Surface States Stark Effect (SSSE)
Ab initio phasing of a nucleoside hydrolaserelated hypothetical protein from Saccharophagus degradans that is associated with carbohydrate metabolism
Ab initio potential energy surface of CH2+ and reaction dynamics of H + CH+
Ab initio study of permanent electric dipole moment and radiative lifetimes of alkaline-earth-metal-Li molecules
Ab initio molecular dynamics simulation on SiN plus CH and SiC plus NH reactions
Ab initio potential energy surface and intermolecular vibrations of the naphthalene-argon van der Waals complex
Ab initio calculations for XPS chemical shifts of poly(vinyl-trifluoroacetate) using trimer models
Ab initio study on preferred growth of ZnO
Ab initio description of nonlinear dynamics of coupled microdisk resonators with application to self-trapping dynamics
Ab initio molecular dynamics simulations of a binary system of ionic liquids
Ab initio molecular dynamics of proton networks in narrow polymer electrolyte pores
Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces
Ab initio quantum-mechanical calculation of CaCO3 aragonite at high pressure: thermodynamic properties and comparison with experimental data
Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution
Ab initio study of linear and nonlinear optical properties of mixed tellurite-chalcogenide glasses
Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution
Ab initio study of low-temperature phase transformations in ternary solid solution TiCcN1-c
Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
Ab initio study of atomic hydrogen diffusion on the clean and hydrogen-terminated Si(001) surface
Ab initio low-energy dynamics of superfluid and solid He-4
Ab initio calculation of the Li-6 binding energy with the hybrid multideterminant scheme
Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,+/-. Ground and Excited States
Ab initio investigation of the lowest (X)over-tilde (2)A '' and (A)over-tilde (2)A ' potential energy surfaces of the Kr-O-2(+) cationic system
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
Ab initio simulation of solid electrolyte materials in liquid and glassy phases
Ab initio calculation of phonons in bulk HfC and the HfC(001)(1 x 1) surface
Ab initio investigation of titanium hydroxide isomers and their cations, TiOH0,+ and HTiO0,+
Ab initio study of height contrast in scanning tunneling microscopy of Ge/Si surface layers grown on Si(111) in presence of Bi
Ab initio study of edge smoothing, atom attraction, and downward funneling in Ag/Ag(100)
Ab initio Al-27 NMR chemical shifts and quadrupolar parameters for Al2O3 phases and their precursors
Ab initio Computational Insight into the Interaction of Alkyl-substituted Ethene and Sulfenyl Halide
Ab initio synthesis of linearly compensated zoom lenses by evolutionary programming
Ab initio calculations on the excited states of Na-3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics
Ab initio electron correlated studies on the intracluster reaction of NO+(H2O)(n) -> H3O+(H2O)(n-2) (HONO) (n=4 and 5)
Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition
Ab initio prediction of vibrational states of the HeCuF helium-containing complex
Ab initio potential curves for the X (2)Sigma(+)(u), A (2)Pi(u) and B (2)Sigma(+)(g) states of Ca-2(+)
Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections
Ab initio studies of electronic and optical properties of graphene and graphene-BN interface
Ab initio chemical kinetics for the ClOO+NO reaction: Effects of temperature and pressure on product branching formation
Ab initio studies of electron correlation effects in heavier closed-shell atoms: Structure of the all-electron correlation energies of Zn2+ and Zn
Ab initio potential energy curves and transition dipole moments for the X (2) Sigma(+), A (2)Pi and B %26apos; (2)Sigma(+) states of MgH
Ab initio interatomic potentials for low-energy He ion/atom scattering
Ab initio study of vacancy and self-interstitial properties near single crystal silicon surfaces
Ab initio calculation of the low-lying electronic states of the ZrN molecule
Ab initio study on potential energy curves of electronic ground and excited states of (CaH+)-Ca-40 molecule
Ab initio investigation of adsorption of atomic and molecular hydrogen at GaN(0001) surface
Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research
Ab initio determination of atomic structure and energy of surface states of bare and hydrogen covered GaN (0001) surface - Existence of the Surface States Stark Effect (SSSE) (vol 605, pg 695, 2011)
Ab initio studies of electronic properties of bare GaN(0001) surface (vol 106, 054901, 2009)