FMDA/B: Computational Methods: Theory, Codes and Applicatoins I
ORAL · J05 · ID: 3362461
Presentations
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From Diamond to BC8 to Simple Cubic—and Back: Kinetic Pathways of Carbon’s Post-Diamond Phases from Metadynamics
ORAL
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Presenters
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Roman Martonak
Comenius University Bratislava
Authors
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Roman Martonak
Comenius University Bratislava
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Joseph M Gonzalez
University of South Florida
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Azat Tipeev
University of South Florida
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Ivan Oleynik
University of South Florida
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Exploring compressed lithium through machine learning-assisted metadynamics simulations
ORAL
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Presenters
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Rasool Ahmad
Lawrence Livermore National Laboratory
Authors
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Rasool Ahmad
Lawrence Livermore National Laboratory
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Stanimir A Bonev
Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab
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Crystal Nucleation in Dense Coulomb Plasmas
ORAL
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Publication: B. Arnold, J. Daligault, D. Saumon, A. Bédard, S.X. Hu, Crystal nucleation rates in one-component Yukawa Systems, Phys. Rev. E (2025)
Presenters
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Brennan J Arnold
Laboratory for Laser Energetics, University of Rochester
Authors
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Brennan J Arnold
Laboratory for Laser Energetics, University of Rochester
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Jerome Daligault
Los Alamos National Laboratory
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Didier Saumon
Los Alamos National Laboratory (LANL)
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Suxing Hu
University of Rochester
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Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
ORAL
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Publication: S. Racioppi, C. V. Storm, M. I. McMahon, E. Zurek, Angew. Chem. Int. Ed. 2023, 27, e202310802.<br>S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-vx1df-v2.<br>S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-xwcv5.
Presenters
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Stefano Racioppi
University of Buffalo, State Univ of NY - Buffalo
Authors
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Stefano Racioppi
University of Buffalo, State Univ of NY - Buffalo
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Eva D Zurek
State Univ of NY - Buffalo
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Crystal structures and anisotropic behavior of two energetic, nitric ester, azetidine stereoisomers at ambient pressure and under static compression.
ORAL
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Presenters
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Iskander G Batyrev
US Army DEVCOM ARL
Authors
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Iskander G Batyrev
US Army DEVCOM ARL
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Rosario C Sausa
U.S. Army DEVCOM ARL
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Breakdown of electron lone pair and insulator-to-metal transition in MS<sub>3</sub> (M=Ti,Zr,Hf) under high-pressure
ORAL
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Publication: 1. Breakdown of electron lone pair and insulator-to-metal transition in under high pressure, A R Atique Ulla, P. Modak, A K Verma, Phys. Rev. Materials 8, 124601 – Published 13 December, 2024<br>2. Manuscript under preparation based on the work on ZrS3 and HfS3
Presenters
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A R A Ulla
Bhabha Atomic Research Centre
Authors
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A R A Ulla
Bhabha Atomic Research Centre
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P. Modak
Bhabha Atomic Research Centre, Mumbai
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