30 citations · 32 across the 3 of their papers we have counts for
3 papers
Understanding the Essential Nature of the Hydrated Excess Proton Through Simulation and Interpretation of Recent Spectroscopic Experiments
Paul B. Calio, Chenghan Li, Gregory A. Voth
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). I…
The Hopping Mechanism of the Hydrated Excess Proton and Its Contribution to Proton Diffusion in Water
Christopher Arnsten, Chen Chen, Paul B. Calio +2
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of conce…
A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water
Paul B. Calio, Glen M. Hocky, Gregory A. Voth
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce cer…