Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX

O’Connor, Dana; Bier, Imanuel; Tom, Rithwik; Hiszpanski, Anna M.; Steele, Brad A.; Marom, Noa

doi:10.1021/acs.cgd.3c00027

Title: Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX

Journal Article · 17 August 2023 · Crystal Growth and Design

DOI: https://doi.org/10.1021/acs.cgd.3c00027 · OSTI ID:1995624

O’Connor, Dana ^[1];

^[1]; Tom, Rithwik ^[2];

^[3];

^[4]

Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States, Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

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Research Organization:: Carnegie Mellon University, Pittsburgh, PA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1995624

Report Number(s):: LLNL-JRNL--827222

Journal Information:: Crystal Growth and Design, Journal Name: Crystal Growth and Design Journal Issue: 9 Vol. 23; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: France

Language:: English

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