Richard A. Messerly

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

Edward J. Maginn, Richard A. Messerly, Daniel J. Carlson et al. · Living Journal of Computational Molecular Science · 2018 · 294 citations · Full text

Natural Sciences, Chemistry, Physics +17

Uncertainty-driven dynamics for active learning of interatomic potentials

Maksim Kulichenko, Kipton Barros, Nicholas Lubbers et al. · Nature Computational Science · 2023 · 138 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid

Ian H. Bell, Richard A. Messerly, Monika Thol et al. · The Journal of Physical Chemistry B · 2019 · 136 citations · Full text

Natural Sciences, Physics, Fluid Dynamics +14

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Shuhao Zhang, Małgorzata Z. Makoś, Ryan B. Jadrich et al. · Nature Chemistry · 2024 · 121 citations · Full text

Natural Sciences, Chemistry, Materials Science +16

Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions

Richard A. Messerly, S. Mostafa Razavi, Michael R. Shirts · Journal of Chemical Theory and Computation · 2018 · 43 citations

Natural Sciences, Chemistry, Computational Chemistry +16