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Theoretical and Computational Chemistry

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Jonathan A. Semelak

4 results in Authors: Jonathan A. Semelak

Theoretical and Computational Chemistry

Minimum free energy pathways with the nudged elastic band method in combination with a QM-MM Hamiltonian

Jonathan A. Semelak, Nicolás O. Foglia, Darío A. Estrin

Version 1 posted 21 June 2022

456

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Theoretical and Computational Chemistry

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Nađa Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan

Version 1 posted 18 January 2023

317

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1

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Theoretical and Computational Chemistry

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Version 1 posted 22 November 2023

446

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Theoretical and Computational Chemistry

ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber

Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin

Version 1 posted 03 October 2024

104

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