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multiscale simulation

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2 results in Keywords: multiscale simulation

Theoretical and Computational Chemistry

An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1.0]

Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao, Rommie Amaro

Version 1 posted 04 September 2023

410

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1

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Theoretical and Computational Chemistry

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

Zhendong Li, Federico Hernández, Christian Salguero, Steven Lopez, Rachel Crespo-Otero, Jingbai Li

Version 1 posted 22 April 2024

342

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