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2 results in Keywords: Multipole

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

180

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Theoretical and Computational Chemistry

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version 1 posted 18 October 2023

309

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