A grid-based Bader analysis algorithm without lattice bias.
about
Antiphase domain boundaries at the Fe 3 O 4 (001) surfaceNanocatalyst shape and composition during nucleation of single-walled carbon nanotubesThe thermal and electrical properties of the promising semiconductor MXene Hf2CO2.Atomically controlled substitutional boron-doping of graphene nanoribbonsFirst-principles study on the structural and electronic properties of metallic HfH2 under pressureMechanics of metal-catecholate complexes: the roles of coordination state and metal types.First principles study of adsorption of O2 on Al surface with hybrid functionals.Formation of stoichiometric CsFn compounds.SiH/TiO2 and GeH/TiO2 heterojunctions: promising TiO2-based photocatalysts under visible lightDirect quantitative measurement of the C═O⋅⋅⋅H-C bond by atomic force microscopy.Pressure-induced structural change in liquid GaIn eutectic alloy.Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.Covalent dependence of octahedral rotations in orthorhombic perovskite oxides.Atomic and electronic structures of an extremely fragile liquidFrom boron cluster to two-dimensional boron sheet on Cu(111) surface: growth mechanism and hole formationElectron tunneling characteristics of a cubic quantum dot, (PbS)32.Ultra-small rhenium clusters supported on graphene.Ab initio dynamics of the cytochrome P450 hydroxylation reactionRelationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glassesElectride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesisFirst-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets.Spin Polarization Inversion at Benzene-Absorbed Fe4N Surface.High pressure ices.Peierls distortion mediated reversible phase transition in GeTe under pressureVan der Waals interactions and the limits of isolated atom models at interfacesLayered polymeric nitrogen in RbN3 at high pressures.A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrinDetermination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.Carbon incorporation effects and reaction mechanism of FeOCl cathode materials for chloride ion batteries.Seamless growth of a supramolecular carpet.Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation.Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin.Quantum crystallographic charge density of urea.Penta-BxNy sheet: a density functional theory study of two-dimensional material.Theoretical Study of the ESIPT Process for a New Natural Product Quercetin.Electron anions and the glass transition temperatureTwo-Dimensional Ketone-Driven Metal-Organic Coordination on Cu(111).Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite.Complex Roles of Solution Chemistry on Graphene Oxide Coagulation onto Titanium Dioxide: Batch Experiments, Spectroscopy Analysis and Theoretical Calculation.Improved reversibility in lithium-oxygen battery: understanding elementary reactions and surface charge engineering of metal alloy catalyst.
P2860
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P2860
A grid-based Bader analysis algorithm without lattice bias.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
A grid-based Bader analysis algorithm without lattice bias.
@en
A grid-based Bader analysis algorithm without lattice bias.
@nl
type
label
A grid-based Bader analysis algorithm without lattice bias.
@en
A grid-based Bader analysis algorithm without lattice bias.
@nl
prefLabel
A grid-based Bader analysis algorithm without lattice bias.
@en
A grid-based Bader analysis algorithm without lattice bias.
@nl
P356
P1476
A grid-based Bader analysis algorithm without lattice bias.
@en
P2093
P304
P356
10.1088/0953-8984/21/8/084204
P577
2009-01-30T00:00:00Z