Wavefunctions derived from experiment. I. Motivation and theory.
about
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challengesInvariom refinement of a new monoclinic solvate of thiostrepton at 0.64 Å resolutionEffective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.Contemporary X-ray electron-density studies using synchrotron radiation.Hirshfeld atom refinement.The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data.Putting pressure on aromaticity along with in situ experimental electron density of a molecular crystalCan X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?Quantum crystallography.Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments.Validation of X-ray Wavefunction Refinement.Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.Experimental and theoretical electron density of intermediates in palladium-phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenes.Early days of quantum crystallography: A personal account.Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement.Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.Expanding the usage of the Source Function to experimental electron densities.Source function description of metal–metal bonding in d-block organometallic compoundsImproving approximate determination of the noninteracting electronic kinetic energy density from electron densityNon-Nuclear Attractor in a Molecular Compound under External Pressure
P2860
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P2860
Wavefunctions derived from experiment. I. Motivation and theory.
description
2001 nî lūn-bûn
@nan
2001年の論文
@ja
2001年学术文章
@wuu
2001年学术文章
@zh
2001年学术文章
@zh-cn
2001年学术文章
@zh-hans
2001年学术文章
@zh-my
2001年学术文章
@zh-sg
2001年學術文章
@yue
2001年學術文章
@zh-hant
name
Wavefunctions derived from experiment. I. Motivation and theory.
@en
Wavefunctions derived from experiment. I. Motivation and theory.
@nl
type
label
Wavefunctions derived from experiment. I. Motivation and theory.
@en
Wavefunctions derived from experiment. I. Motivation and theory.
@nl
prefLabel
Wavefunctions derived from experiment. I. Motivation and theory.
@en
Wavefunctions derived from experiment. I. Motivation and theory.
@nl
P1476
Wavefunctions derived from experiment. I. Motivation and theory
@en
P2093
Grimwood DJ
P356
10.1107/S0108767300013155
P577
2001-01-01T00:00:00Z