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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

IMPACT FACTOR 2018: 1.090
5-year IMPACT FACTOR: 2.159

CiteScore 2018: 1.47

SCImago Journal Rank (SJR) 2018: 0.892
Source Normalized Impact per Paper (SNIP) 2018: 0.722

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Volume 220, Issue 4


Charge density research: from inorganic and molecular materials to proteins

Claude Lecomte / Emmanuel Aubert / Vincent Legrand / Florence Porcher / Sébastien Pillet / Benoît Guillot / Christian Jelsch
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.220.4.373.61623


This paper intends to present applications of experimental charge density research in physics, chemistry and biology. It describes briefly most methods for modelling the charge density and calculating and analyzing derived properties (electrostatic potential, topological properties). These methods are illustrated through examples ranging from material science and coordination chemistry to biocrystallography, like the estimation of electrostatic energy in a zeolite-like material or the relation between electrostatic energy and spin density to macroscopic magnetic properties in a ferrimagnetic molecular material. The accurate structure and charge density of a coordination compound exhibiting LIESST effect is also described, together with an exemple of transferability of charge density methods to macromolecular science and protein crystallography.

About the article

Received: July 6, 2004

Accepted: September 29, 2004

Published Online: 2009-09-25

Published in Print: 2005-04-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 220, Issue 4, Pages 373–384, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.220.4.373.61623.

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