Crystallography meets DFT Quantum modelling.

X-ray crystallography is the technique of using the diffraction of x-rays by the electrons in a molecule to determine the positions of all the atoms in that molecule. Quantum theory teaches us that the electrons are to be found in shells around the atomic nuclei.

Authors

Publication Details

Journal
Front Matter
Published
2025-03-17
DOI
https://doi.org/10.59350/esp98-v4z38
Primary Topic
Molecular spectroscopy and chirality
Type
article
Field-Weighted Citation Impact
0.00
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article

Crystallography meets DFT Quantum modelling.

Henry S. Rzepa
Front Matter
Molecular spectroscopy and chirality
article

Crystallography meets DFT Quantum modelling.

Henry S. Rzepa
article en

Abstract

X-ray crystallography is the technique of using the diffraction of x-rays by the electrons in a molecule to determine the positions of all the atoms in that molecule. Quantum theory teaches us that the electrons are to be found in shells around the atomic nuclei.

Front Matter
Openalex Percentile: Top 74%
Molecular spectroscopy and chirality
DOIOpen Access PDFOpenAlex
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Crystallography meets DFT Quantum modelling. — Henry S. Rzepa · Front Matter (2025) | TGRS Research Map | TGRS