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Journal Article

Crystal Structure Prediction-Dawn of a New Era

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Lehmann,  Christian W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Lehmann, C. W. (2011). Crystal Structure Prediction-Dawn of a New Era. Angewandte Chemie International Edition, 50(25), 5616-5617. doi:10.1002/anie.201101530.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-8C37-8
Abstract
No longer mere speculation? Improved methodology has led to recent progress in predicting crystal structures of organic molecules. The combination of tailor‐made force fields and most importantly dispersion‐corrected density functional theory calculations are key factors for successful structure predictions.