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The Journal of Physical Chemistry. B|September 14, 2020
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous SolutionsPaul B Calio, Chenghan Li, Gregory A VothJournal of the American Chemical Society|November 1, 2021
Resolving the Structural Debate for the Hydrated Excess Proton in WaterPaul B Calio, Chenghan Li, Gregory A VothThe Journal of Chemical Physics|July 9, 2021
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in waterChristopher Arntsen, Chen Chen, Paul B Calio, et al.The Journal of Physical Chemistry. B|September 14, 2021
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional TheoryChenghan Li, Gregory A VothJournal of Chemical Theory and Computation|January 4, 2022
Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular DynamicsChenghan Li, Gregory A VothJournal of Chemical Theory and Computation|September 1, 2021
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy SurfaceChenghan Li, Gregory A VothProceedings of the National Academy of Sciences of the United States of America|December 3, 2021
A quantitative paradigm for water-assisted proton transport through proteins and other confined spacesChenghan Li, Gregory A VothJournal of Chemical Theory and Computation|August 14, 2020
Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of WaterPaul B Calio, Glen M Hocky, Gregory A VothThe Journal of Physical Chemistry. B|December 2, 2022
Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in ProteinsYu Liu, Chenghan Li, Gregory A VothJournal of Chemical Theory and Computation|March 9, 2022
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient TemperatureChenghan Li, Francesco Paesani, Gregory A VothPageof 52