Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metalsTheoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticlesStructural stability and pressure-induced phase transitions in MgH 2Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theoryCrystal structure and thermodynamic stability of the lithium alanates LiAlH 4 and Li 3 AlH 6Cluster expansion method for adsorption: Application to hydrogen chemisorption on grapheneMolecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic MaterialsDomain topology and domain switching kinetics in a hybrid improper ferroelectric.Magnetotactic molecular architectures from self-assembly of β-peptide foldamers.Anisotropic in-plane thermal conductivity of black phosphorus nanoribbons at temperatures higher than 100 KNanocatalyst shape and composition during nucleation of single-walled carbon nanotubesA rhodium/silicon co-electrocatalyst design concept to surpass platinum hydrogen evolution activity at high overpotentials.Direct TEM observations of growth mechanisms of two-dimensional MoS2 flakes.Novel Phase Transformation in ZnO Nanowires under Tensile LoadingSubstrate-Induced Symmetry Breaking in SiliceneMechanism of Boron Diffusion in Silicon: An Ab Initio and Kinetic Monte Carlo StudyWhen Langmuir is too simple: H2 dissociation on Pd(111) at high coverageMagnetism in hybrid carbon nanostructures: NanobudsInversion of diffraction data for amorphous materialsElectronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair ModelDopant-vacancy binding effects in Li-doped magnesium hydrideInsulator-metal transition of highly compressed carbon disulfideSpin-dependent tunneling conductance of Fe | MgO | Fe sandwichesRole of Strain-Dependent Surface Energies in Ge / Si ( 100 ) Island FormationHomo Citans and Carbon Allotropes: For an Ethics of Citationn and p type character of single molecule diodesAtomically controlled substitutional boron-doping of graphene nanoribbonsTunable electrical conductivity in metal-organic framework thin-film devicesDefects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systemsMagnetic properties of all-carbon graphene-fullerene nanobudsCr incorporated phase transformation in Y2O3 under ion irradiationForming heterojunction: an effective strategy to enhance the photocatalytic efficiency of a new metal-free organic photocatalyst for water splittingA DFT Study of CO2 Hydrogenation on Faujasite-Supported Ir4 Clusters: on the Role of Water for Selectivity ControlAn assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insightsFirst-Principles Determination of Ultralow Thermal Conductivity of monolayer WSe2First-principles study on the structural and electronic properties of metallic HfH2 under pressureSynthesis and characterization of ZnS with controlled amount of S vacancies for photocatalytic H2 production under visible lightDirect nitrogen fixation at the edges of graphene nanoplatelets as efficient electrocatalysts for energy conversion.A stable compound of helium and sodium at high pressureEnhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation
P2860
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P2860
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
description
1996 nî lūn-bûn
@nan
1996 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
1996 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
1996年の論文
@ja
1996年論文
@yue
1996年論文
@zh-hant
1996年論文
@zh-hk
1996年論文
@zh-mo
1996年論文
@zh-tw
1996年论文
@wuu
name
Efficiency of ab-initio total ...... s using a plane-wave basis set
@ast
Efficiency of ab-initio total ...... s using a plane-wave basis set
@en
Efficiency of ab-initio total ...... s using a plane-wave basis set
@nl
type
label
Efficiency of ab-initio total ...... s using a plane-wave basis set
@ast
Efficiency of ab-initio total ...... s using a plane-wave basis set
@en
Efficiency of ab-initio total ...... s using a plane-wave basis set
@nl
prefLabel
Efficiency of ab-initio total ...... s using a plane-wave basis set
@ast
Efficiency of ab-initio total ...... s using a plane-wave basis set
@en
Efficiency of ab-initio total ...... s using a plane-wave basis set
@nl
P3181
P1476
Efficiency of ab-initio total ...... s using a plane-wave basis set
@en
P2093
J. Furthmüller
P3181
P356
10.1016/0927-0256(96)00008-0
P50
P577
1996-07-01T00:00:00Z