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Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations.
J Chem Phys. 2023 Aug 21;159(7):074101. doi: 10.1063/5.0162066.
J Chem Phys. 2023.
PMID: 37581418
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra.
Atsango AO, Montoya-Castillo A, Markland TE.
Atsango AO, et al.
J Chem Phys. 2023 Feb 21;158(7):074107. doi: 10.1063/5.0138671.
J Chem Phys. 2023.
PMID: 36813724
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Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics.
Atsango AO, Tuckerman ME, Markland TE.
Atsango AO, et al.
J Phys Chem Lett. 2021 Sep 16;12(36):8749-8756. doi: 10.1021/acs.jpclett.1c02266. Epub 2021 Sep 3.
J Phys Chem Lett. 2021.
PMID: 34478302
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Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics.
Long Z, Atsango AO, Napoli JA, Markland TE, Tuckerman ME.
Long Z, et al. Among authors: atsango ao.
J Phys Chem Lett. 2020 Aug 6;11(15):6156-6163. doi: 10.1021/acs.jpclett.0c01744. Epub 2020 Jul 20.
J Phys Chem Lett. 2020.
PMID: 32633523
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A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site.
Zheng C, Mao Y, Kozuch J, Atsango AO, Ji Z, Markland TE, Boxer SG.
Zheng C, et al. Among authors: atsango ao.
Nat Chem. 2022 Aug;14(8):891-897. doi: 10.1038/s41557-022-00937-w. Epub 2022 May 5.
Nat Chem. 2022.
PMID: 35513508
Free PMC article.
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