Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
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Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics studyStructure, dynamics, and electronic structure of liquid Ag-Se alloys investigated by ab initio simulationElectronic structure and scanning-tunneling-microscopy image of molybdenum dichalcogenide surfacesPressure induced structural phase transition in triglycine sulfate and triglycine selenate.Finite-size supercell correction for charged defects at surfaces and interfaces.Diffusion kinetics in the Pd/Cu(001) surface alloy.Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations.Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) centerInterpretation of photoelectron spectra in Cun - clusters including thermal and final-state effects: The case of Cu7 -Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts.Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface.Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt.First principles study of photoelectron spectra of Cun- clusters.Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study.Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study.Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations.Linearized-augmented-plane-wave method with Car-Parrinello scaling.Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.Ab initio studies on the structural and dynamical properties of ice.Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation.Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces.Role of defective icosahedra in undercooled copperInterface structure between silicon and its oxide by first-principles molecular dynamics
P2860
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P2860
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
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1992 nî lūn-bûn
@nan
1992年の論文
@ja
1992年学术文章
@wuu
1992年学术文章
@zh-cn
1992年学术文章
@zh-hans
1992年学术文章
@zh-my
1992年学术文章
@zh-sg
1992年學術文章
@yue
1992年學術文章
@zh
1992年學術文章
@zh-hant
name
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@en
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@nl
type
label
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@en
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@nl
prefLabel
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@en
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@nl
P2093
P2860
P1476
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.
@en
P2093
P2860
P304
P356
10.1103/PHYSREVLETT.69.1982
P407
P577
1992-09-01T00:00:00Z