Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
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Electronic structure and bonding of β -rhombohedral boron using cluster fragment approachElectronic structure and scanning-tunneling-microscopy image of molybdenum dichalcogenide surfacesNMR solution structure of rat aβ(1-16): toward understanding the mechanism of rats' resistance to Alzheimer's diseaseProjector augmented-wave method: Application to relativistic spin-density functional theoryStructure and properties of dense silica glassTranslational energy and state resolved observations of D and D2 thermally desorbing from D clusters chemisorbed on graphite.Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering.Structure and thermal fluctuation of one-dimensional AgO chains on Ag(110) surfaces studied with density functional theory and Monte Carlo simulations.Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A.Nuclear spin optical rotation and Faraday effect in gaseous and liquid water.Ab initio dynamics of the cytochrome P450 hydroxylation reactionA polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.The pseudopotential approximation in electronic structure theory.Aqueous solutions: state of the art in ab initio molecular dynamics.Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.Theoretical prediction of electronic structures of fully pi-conjugated zinc oligoporphyrins with curved surface structures.Dynamic vapochromic behaviors of organic crystals based on the open-close motions of S-shaped donor-acceptor folding units.Theoretical study of the reaction of acrylonitrile on Si(001).Different adsorption structures of pyridine on Si(001) and Ge(001) surfaces.Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene.Adsorption of water on an MgSO4 (100) surface: a first-principles investigation.Donor and acceptor levels of organic photovoltaic compounds from first principles.Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 study.Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.First-principles study of thermal and electron-activated dissociation of acetone on Si(001).Ultrasoft spin-dependent pseudopotentials.Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3.Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics.A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations.Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001).Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations.Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels.Finite-size supercell correction for charged defects at surfaces and interfaces.Diffusion kinetics in the Pd/Cu(001) surface alloy.Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis.Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion.Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulation.Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
P2860
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P2860
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
description
1993 nî lūn-bûn
@nan
1993年の論文
@ja
1993年学术文章
@wuu
1993年学术文章
@zh-cn
1993年学术文章
@zh-hans
1993年学术文章
@zh-my
1993年学术文章
@zh-sg
1993年學術文章
@yue
1993年學術文章
@zh
1993年學術文章
@zh-hant
name
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@en
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@nl
type
label
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@en
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@nl
prefLabel
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@en
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@nl
P2093
P2860
P1433
P1476
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.
@en
P2093
P2860
P304
10142-10153
P356
10.1103/PHYSREVB.47.10142
P407
P577
1993-04-01T00:00:00Z