| 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 | 238 | 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 | 101 | 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 | 57 | 2022 |
| 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 | 42 | 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 | 41 | 2017 |
| 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 | 30 | 2023 |
| 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 | 30 | 2019 |
| 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, 1-8, 2024 | 21 | 2024 |
| 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 |
| 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 | 20 | 2019 |
| 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 | 16 | 2021 |
| 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 | 15 | 2021 |
| 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 | 15 | 2020 |
| 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 | 13 | 2021 |
| 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 | 12 | 2018 |
| Histogram-free reweighting with grand canonical Monte Carlo: Post-simulation optimization of non-bonded potentials for phase equilibria RA Messerly, M Soroush Barhaghi, JJ Potoff, MR Shirts Journal of Chemical & Engineering Data 64 (9), 3701-3717, 2019 | 11 | 2019 |
| 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 | 11 | 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 | 11 | 2013 |
| 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 | 10 | 2022 |
| An improved statistical analysis for predicting the critical temperature and critical density with Gibbs ensemble Monte Carlo simulation RA Messerly, RL Rowley, TA Knotts, WV Wilding The Journal of Chemical Physics 143 (10), 2015 | 10 | 2015 |
