Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor

Bier, Imanuel; O'Connor, Dana; Hsieh, Yun-Ting; Wen, Wen; Hiszpanski, Anna M.; Han, T. Yong-Jin; Marom, Noa

doi:10.1039/D1CE00745A

Title: Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor

Journal Article · 13 September 2021 · CrystEngComm

DOI: https://doi.org/10.1039/D1CE00745A · OSTI ID:1812555

Bier, Imanuel ^[1]; O'Connor, Dana ^[1]; Hsieh, Yun-Ting ^[1]; Wen, Wen ^[2];

^[3];

^[4]

Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, 15213, USA
Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, 15213, USA
Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, 15213, USA, Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, PA, 15213, USA

A molecular crystal structure prediction workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is successfully applied to two energetic materials and a chiral arene.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1812555

Journal Information:: CrystEngComm, Journal Name: CrystEngComm Journal Issue: 35 Vol. 23; ISSN CRECF4; ISSN 1466-8033

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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