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Page 1
Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces.
Phys Rev Lett. 2017 Oct 13;119(15):150601. doi: 10.1103/PhysRevLett.119.150601. Epub 2017 Oct 11.
Phys Rev Lett. 2017.
PMID: 29077427
Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables.
Cendagorta JR, Tolpin J, Schneider E, Topper RQ, Tuckerman ME.
Cendagorta JR, et al. Among authors: topper rq.
J Phys Chem B. 2020 May 7;124(18):3647-3660. doi: 10.1021/acs.jpcb.0c01218. Epub 2020 Apr 27.
J Phys Chem B. 2020.
PMID: 32275148
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Nonuniform Proton Transfer and Strong Hydrogen Bonding within Cation, Anion, and Neutral Clusters of Ammonia and Hydrogen Fluoride.
Lomboy AJV, Topper RQ.
Lomboy AJV, et al. Among authors: topper rq.
J Phys Chem A. 2021 Apr 1;125(12):2546-2557. doi: 10.1021/acs.jpca.1c00732. Epub 2021 Mar 18.
J Phys Chem A. 2021.
PMID: 33733769
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Energetics, Thermodynamics, and Hydrogen Bonding Diversity in Ammonium Halide Clusters.
Biswakarma JJ, Ciocoi V, Topper RQ.
Biswakarma JJ, et al. Among authors: topper rq.
J Phys Chem A. 2016 Oct 13;120(40):7924-7934. doi: 10.1021/acs.jpca.6b06788. Epub 2016 Oct 4.
J Phys Chem A. 2016.
PMID: 27657696
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Simulated annealing and density functional theory calculations of structural and energetic properties of the ammonium chloride clusters (NH4Cl)n, (NH4+)(NH4Cl)n, and (Cl-)(NH4Cl)n, n = 1-13.
Topper RQ, Feldmann WV, Markus IM, Bergin D, Sweeney PR.
Topper RQ, et al.
J Phys Chem A. 2011 Sep 29;115(38):10423-32. doi: 10.1021/jp2069732. Epub 2011 Aug 31.
J Phys Chem A. 2011.
PMID: 21851071
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