| Best practices for computing transport properties 1. Self-diffusivity and viscosity from equilibrium molecular dynamics [article v1. 0] EJ Maginn, RA Messerly, DJ Carlson, DR Roe, JR Elliot Living Journal of Computational Molecular Science 1 (1), 6324-6324, 2019 | 289 | 2019 |
| Modified entropy scaling of the transport properties of the Lennard-Jones fluid IH Bell, R Messerly, M Thol, L Costigliola, JC Dyre The Journal of Physical Chemistry B 123 (29), 6345-6363, 2019 | 114 | 2019 |
| Extending machine learning beyond interatomic potentials for predicting molecular properties N Fedik, R Zubatyuk, M Kulichenko, N Lubbers, JS Smith, B Nebgen, ... Nature Reviews Chemistry 6 (9), 653-672, 2022 | 89 | 2022 |
| Uncertainty-driven dynamics for active learning of interatomic potentials M Kulichenko, K Barros, N Lubbers, YW Li, R Messerly, S Tretiak, ... Nature Computational Science 3 (3), 230-239, 2023 | 58 | 2023 |
| Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential S Zhang, MZ Makoś, RB Jadrich, E Kraka, K Barros, BT Nebgen, S Tretiak, ... Nature Chemistry 16 (5), 727-734, 2024 | 48 | 2024 |
| Configuration-sampling-based surrogate models for rapid parameterization of non-bonded interactions RA Messerly, SM Razavi, MR Shirts Journal of Chemical Theory and Computation 14 (6), 3144-3162, 2018 | 43 | 2018 |
| Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes RA Messerly, TA Knotts, WV Wilding The Journal of chemical physics 146 (19), 2017 | 42 | 2017 |
| Improvements and limitations of Mie λ-6 potential for prediction of saturated and compressed liquid viscosity RA Messerly, MC Anderson, SM Razavi, JR Elliott Fluid Phase Equilibria 483, 101-115, 2019 | 33 | 2019 |
| Reactive molecular dynamics simulations and quantum chemistry calculations to investigate soot-relevant reaction pathways for hexylamine isomers H Kwon, BD Etz, MJ Montgomery, R Messerly, S Shabnam, S Vyas, ... The Journal of Physical Chemistry A 124 (21), 4290-4304, 2020 | 21 | 2020 |
| Mie 16–6 force field predicts viscosity with faster-than-exponential pressure dependence for 2, 2, 4-trimethylhexane RA Messerly, MC Anderson, SM Razavi, JR Elliott Fluid Phase Equilibria 495, 76-85, 2019 | 21 | 2019 |
| Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio RA Messerly, MJ Rahimi, PCS John, JH Luecke, JW Park, NA Huq, ... Combustion and Flame 214, 103-115, 2020 | 20 | 2020 |
| Predicting phosphorescence energies and inferring wavefunction localization with machine learning AE Sifain, L Lystrom, RA Messerly, JS Smith, B Nebgen, K Barros, ... Chemical Science 12 (30), 10207-10217, 2021 | 19 | 2021 |
| Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers Y Kim, BD Etz, GM Fioroni, CK Hays, PCS John, RA Messerly, S Vyas, ... Proceedings of the Combustion Institute 38 (1), 1143-1151, 2021 | 18 | 2021 |
| Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol BD Etz, GM Fioroni, RA Messerly, MJ Rahimi, PCS John, DJ Robichaud, ... Proceedings of the Combustion Institute 38 (1), 1327-1334, 2021 | 17 | 2021 |
| Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations VM Freixas, W Malone, X Li, H Song, H Negrin-Yuvero, R Pérez-Castillo, ... Journal of Chemical Theory and Computation 19 (16), 5356-5368, 2023 | 15 | 2023 |
| Bayesian-inference-driven model parametrization and model selection for 2CLJQ fluid models OC Madin, S Boothroyd, RA Messerly, J Fass, JD Chodera, MR Shirts Journal of chemical information and modeling 62 (4), 874-889, 2022 | 14 | 2022 |
| Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field RA Messerly, MR Shirts, AF Kazakov The Journal of Chemical Physics 149 (11), 2018 | 13 | 2018 |
| Machine learning potentials with the iterative boltzmann inversion: Training to experiment S Matin, AEA Allen, J Smith, N Lubbers, RB Jadrich, R Messerly, ... Journal of Chemical Theory and Computation 20 (3), 1274-1281, 2024 | 12 | 2024 |
| An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation RA Messerly, TA Knotts IV, RL Rowley, WV Wilding Fluid Phase Equilibria 425, 432-442, 2016 | 12 | 2016 |
| Ternary liquid–liquid equilibrium of biodiesel compounds for systems consisting of a methyl ester+ glycerin+ water JC Bell, RA Messerly, R Gee, A Harrison, RL Rowley, WV Wilding Journal of Chemical & Engineering Data 58 (4), 1001-1004, 2013 | 12 | 2013 |
