Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session S60: Computational Design, Understanding and Discovery of Novel Materials V
8:00 AM–11:00 AM,
Thursday, March 7, 2024
Room: 207AB
Sponsoring
Unit:
DCOMP
Chair: Demet Usanmaz, Kettering University
Abstract: S60.00011 : Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, α-RDX, and HMX*
10:48 AM–11:00 AM
Presenter:
Dana O'Connor
(Carnegie Mellon University)
Authors:
Dana O'Connor
(Carnegie Mellon University)
Imanuel Bier
(Carnegie Mellon University)
Rithwik Tom
(Carnegie Mellon University)
Anna Hiszpanski
(Lawrence Livermore National Laboratory)
Bradley A Steele
(Lawrence Livermore National Lab)
Noa Marom
(Carnegie Mellon University)
*This work was performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. This work was also supported by LLNL's LDRD project 19-SI-001 (PI: Dr. T. Yong-Jin Han), and the authors thank Dr. Han for his support of this work.
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