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Theoretical and Computational Chemistry

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electrostatic embedding

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4 results in Keywords: electrostatic embedding

Theoretical and Computational Chemistry

Electrostatic Embedding of Machine Learning Potentials

Kirill Zinovjev

Version 3 posted 07 September 2022

618

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1

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Theoretical and Computational Chemistry

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 01 December 2022

160

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Theoretical and Computational Chemistry

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods, Iñaki Tuñón, Marc W. van der Kamp

Version 2 posted 27 February 2024

727

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Theoretical and Computational Chemistry

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero

Version 1 posted 10 September 2019

705

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