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4 results in Keywords: multiscale simulation

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

476

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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

542

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1

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Theoretical and Computational Chemistry

Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis

Rodrigo Recabarren, Sam Johns, Adrian Bunzel, Esteban Vohringer-Martinez, Marc van der Kamp

Version 1 posted 03 July 2025

52

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Theoretical and Computational Chemistry

Elucidating Photochemical Structure-Activity Relationships of Photoswitchable Tubulin-Inhibiting Antimitotics through Multiscale Simulations

Amirhossein Bakhtiiari, Mohammad Khavani, Gustavo Costa, Ruibin Liang

Version 1 posted 25 June 2025

54

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