Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G00: Poster Session I (2pm- 5pm CST)
2:00 PM,
Tuesday, March 15, 2022
Room: McCormick Place Exhibit Hall F1
Abstract: G00.00260 : Computer modeling of molecular perovskites [(C3H7)3(CH3)N]M(C2N3)3 (M = transition metal): tilt-and-shift polymorphism and vibrational/mechanical properties*
Presenter:
Shivani Grover
(Department of Chemistry, University of Reading)
Authors:
Shivani Grover
(Department of Chemistry, University of Reading)
Stefan Burger
(Department of Chemistry, Technical University of Munich)
Keith T Butler
(SciML, Scientific Computing Department, Rutherford Appleton Laboratory)
Hanna T B. Boström
(Max-Planck Institute for Solid State Research)
Gregor Kieslich
(Department of Chemistry, Technical University of Munich)
Ricardo Grau-Crespo
(Department of Chemistry, University of Reading)
*This work made use of ARCHER, UK's national high-performance computing service, via the UK's HPC Materials Chemistry Consortium, funded by EPSRC (EP/R029431), and of the Young supercomputer, via the UK's Materials and Molecular Modelling Hub, which is partially funded by EPSRC (EP/T022213/1). S. G. is grateful for a doctoral studentship from the Felix Trust.
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