XCrySDen--a new program for displaying crystalline structures and electron densities.
about
Avogadro: an advanced semantic chemical editor, visualization, and analysis platformPhonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors.A facile synthesis of high quality nanostructured CeO2 and Gd2O3-doped CeO2 solid electrolytes for improved electrochemical performance.Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs Monolayer Junctions.Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study.Combined experimental and density functional theory studies of an organic-inorganic hybrid perovskite.Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization.Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications.Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface.Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.Revealing non-covalent interactions in solids: NCI plots revisited.Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores.A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite.Photoluminescence imaging of solitary dopant sites in covalently doped single-wall carbon nanotubes.New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study.Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters.Surface Fe vacancy defects on haematite and their role in light-induced water splitting in artificial photosynthesis.First principles prediction of amorphous phases using evolutionary algorithms.Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals.Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search.Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: the role of surface defects.Stacking change in MoS2 bilayers induced by interstitial Mo impurities.A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications.CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.Pronounced exciton and coherent phonon dynamics in BiI3.Electrostatic Design of 3D Covalent Organic Networks.Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.Superconductivity in CaBi2.Adsorption of C2 gases over CeO2-based catalysts: synergism of cationic sites and anionic vacancies.Experimental and theoretical studies of quadrupolar oligothiophene-cored chromophores containing dimesitylboryl moieties as π-accepting end-groups: syntheses, structures, fluorescence, and one- and two-photon absorption.Mechanistic insight into effect of doping of Ni on CO2 reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps.Polarization-driven catalysis via ferroelectric oxide surfaces.First-principles study on the reconstruction induced by the adsorption of C60 on Pt(111).Manipulating the voltage drop in graphene nanojunctions using a gate potential.Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes.Revisiting an old concept: the coupled oscillator model for VCD. Part 2: implications of the generalised coupled oscillator mechanism for the VCD robustness concept.Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114DFT Calculations for Real SolidsElectronic structure of solids with WIEN2k
P2860
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P2860
XCrySDen--a new program for displaying crystalline structures and electron densities.
description
1999 nî lūn-bûn
@nan
1999年の論文
@ja
1999年学术文章
@wuu
1999年学术文章
@zh
1999年学术文章
@zh-cn
1999年学术文章
@zh-hans
1999年学术文章
@zh-my
1999年学术文章
@zh-sg
1999年學術文章
@yue
1999年學術文章
@zh-hant
name
XCrySDen--a new program for displaying crystalline structures and electron densities.
@en
XCrySDen--a new program for displaying crystalline structures and electron densities.
@nl
type
label
XCrySDen--a new program for displaying crystalline structures and electron densities.
@en
XCrySDen--a new program for displaying crystalline structures and electron densities.
@nl
prefLabel
XCrySDen--a new program for displaying crystalline structures and electron densities.
@en
XCrySDen--a new program for displaying crystalline structures and electron densities.
@nl
P1476
XCrySDen--a new program for displaying crystalline structures and electron densities
@en
P2093
P304
176-9, 215-6
P356
10.1016/S1093-3263(99)00028-5
P50
P577
1999-06-01T00:00:00Z