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Hiroomi Nagata

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Theoretical and Computational Chemistry

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael Schnieders

Version 1 posted 03 November 2023

168

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Theoretical and Computational Chemistry

Progressive Alignment of Crystals: Reproducible and Efficient Assessment of Crystal Structure Similarity

Aaron Nessler, Okimasa Okada, Mitchell Hermon, Hiroomi Nagata, Michael Schnieders

Version 1 posted 30 May 2022

190

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