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Physical Chemistry

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Theoretical and Computational Chemistry

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Alex Maldonado

4 results in Authors: Alex Maldonado

Theoretical and Computational Chemistry

Modeling molecular ensembles with gradient-domain machine learning force fields

Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith

Version 2 posted 03 May 2023

571

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Theoretical and Computational Chemistry

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

alex maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, John Keith

Version 1 posted 05 October 2020

710

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Theoretical and Computational Chemistry

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

244

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Theoretical and Computational Chemistry

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

313

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