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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems – Part II

J. C. Schön / Martin Jansen

Citation Information: Zeitschrift für Kristallographie/International journal for structural, physical, and chemical aspects of crystalline materials. Volume 216, Issue 7/2001, Pages 361–383, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.216.7.361.20362, September 2009

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In the past decade, new theoretical approaches have been developed to determine, predict and understand the struc-ture of chemical compounds. The central element of these methods has been the investigation of the energy landscape of chemical systems. Applications range from extended crystalline and amorphous compounds over clusters and molecular crystals to proteins. In this review, we are going to give an introduction to energy landscapes and methods for their investigation, together with a number of examples. These include structure prediction of extended and mo-lecular crystals, structure prediction and folding of proteins, structure analysis of zeolites, and structure determination of crystals from powder diffraction data.

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