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Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distributi...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4491316/ https://www.ncbi.nlm.nih.gov/pubmed/26175903 http://dx.doi.org/10.1107/S2052252515007538 |
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author | Macchi, Piero Gillet, Jean-Michel Taulelle, Francis Campo, Javier Claiser, Nicolas Lecomte, Claude |
author_facet | Macchi, Piero Gillet, Jean-Michel Taulelle, Francis Campo, Javier Claiser, Nicolas Lecomte, Claude |
author_sort | Macchi, Piero |
collection | PubMed |
description | Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal. |
format | Online Article Text |
id | pubmed-4491316 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-44913162015-07-14 Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges Macchi, Piero Gillet, Jean-Michel Taulelle, Francis Campo, Javier Claiser, Nicolas Lecomte, Claude IUCrJ Feature Articles Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal. International Union of Crystallography 2015-05-14 /pmc/articles/PMC4491316/ /pubmed/26175903 http://dx.doi.org/10.1107/S2052252515007538 Text en © Piero Macchi et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Feature Articles Macchi, Piero Gillet, Jean-Michel Taulelle, Francis Campo, Javier Claiser, Nicolas Lecomte, Claude Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title | Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title_full | Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title_fullStr | Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title_full_unstemmed | Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title_short | Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
title_sort | modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges |
topic | Feature Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4491316/ https://www.ncbi.nlm.nih.gov/pubmed/26175903 http://dx.doi.org/10.1107/S2052252515007538 |
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