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Proceedings of the National Academy of Sciences of the United States of America|October 17, 2022
A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydratesRichard S Hong, Alessandra Mattei, Ahmad Y Sheikh, et al.The Journal of Physical Chemistry. A|May 24, 2019
Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular DynamicsZhijun Zhang, Xinzijian Liu, Kangyu Yan, et al.Physical Review Letters|March 23, 2002
Using novel variable transformations to enhance conformational sampling in molecular dynamicsZhongwei Zhu, Mark E Tuckerman, Shane O Samuelson, et al.Journal of the American Chemical Society|August 5, 2010
Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effectsAlejandro Pérez, Mark E Tuckerman, Harold P Hjalmarson, et al.Journal of Chemical Theory and Computation|June 5, 2025
Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space SamplingShitanshu Bajpai, Charlles R A Abreu, Nisanth N Nair, et al.The Journal of Physical Chemistry. B|July 21, 2006
First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glassMagali Benoit, Mickaël Profeta, Francesco Mauri, et al.Nature Communications|October 17, 2020
Quantum chemical accuracy from density functional approximations via machine learningMihail Bogojeski, Leslie Vogt-Maranto, Mark E Tuckerman, et al.Journal of the American Chemical Society|August 6, 2010
Concerted proton-electron transfer to dioxygen in waterOphir Snir, Yifeng Wang, Mark E Tuckerman, et al.The Journal of Physical Chemistry. B|April 11, 2020
Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating ObservablesJoseph R Cendagorta, Jocelyn Tolpin, Elia Schneider, et al.Nature Chemistry|May 23, 2012
The mechanism of proton conduction in phosphoric acidLinas Vilčiauskas, Mark E Tuckerman, Gabriel Bester, et al.Pageof 11