.png){kind=icon}
Return
Quantum crystallography
.png){kind=icon}
OA
AI
DOI：10.1039/c6sc05504d.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities ( form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.
Keywords:
X-RAY-DIFFRACTION
DENSITY-FUNCTIONAL THEORY
LOCALIZED MOLECULAR-ORBITALS
METHOD INCORPORATING ORTHONORMALITY
ENSEMBLE-REPRESENTABLE DENSITIES
EXPERIMENTAL ELECTRON-DENSITY
HIRSHFELD-ATOM REFINEMENT
NATURAL SPIN-ORBITALS
FOCK WAVE-FUNCTIONS
HARTREE-FOCK
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
7.4
Papers:
1.7W
Citations:
9.3W
Organization
View more organizations
Cited Papers
Defense mechanisms mediate associations between exposure to adverse childhood experiences and anxiety and depression in Kenyan adolescents..png)
Traumatology
TraumatologyIF0
PREAI
ShareSaveRole of serotonin transporter inhibition in the regulation of tryptophan hydroxylase in brainstem raphe nuclei: time course and regional specificityNeuroscience
NeuroscienceIF0
PREAI
ShareSave View more