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Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods

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Prediction and Calculation of Crystal Structures

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 345))

Abstract

Accurately modeling molecular crystal polymorphism requires careful treatment of diverse intra- and intermolecular interactions which can be difficult to achieve without the use of high-level ab initio electronic structure techniques. Fragment-based methods like the hybrid many-body interaction QM/MM technique enable the application of accurate electronic structure models to chemically interesting molecular crystals. The theoretical underpinnings of this approach and the practical requirements for the QM and MM contributions are discussed. Benchmark results and representative applications to aspirin and oxalyl dihydrazide crystals are presented.

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Acknowledgements

Funding for this work from the National Science Foundation (CHE-1112568) and supercomputer time from XSEDE (TG-CHE110064) are gratefully acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, University of California, Riverside, CA, 92521, USA

    Gregory J. O. Beran, Shuhao Wen, Kaushik Nanda, Yuanhang Huang & Yonaton Heit

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  1. Gregory J. O. Beran
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  2. Shuhao Wen
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  3. Kaushik Nanda
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  4. Yuanhang Huang
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Correspondence to Gregory J. O. Beran .

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Editors and Affiliations

  1. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Sule Atahan-Evrenk

  2. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Alan Aspuru-Guzik

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Beran, G.J.O., Wen, S., Nanda, K., Huang, Y., Heit, Y. (2013). Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods. In: Atahan-Evrenk, S., Aspuru-Guzik, A. (eds) Prediction and Calculation of Crystal Structures. Topics in Current Chemistry, vol 345. Springer, Cham. https://doi.org/10.1007/128_2013_502

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