Author

Messerly RA

Los Alamos National Laboratory - Cited by 560 - Machine learning in chemistry

Biography

Dr. Messerly RA, Department of Chemical Engineering, Brigham Young University, Provo, USA. Research interest-Chemistry, Organic Chemistry, Natural Product Chemistry, Heterocyclic Chemistry, Biochemistry. She has a good track record in managing and developing local teams and competences as well as in growing a profitable business.
Title
Cited by
Year
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 ElliotLiving Journal of Computational Molecular Science 1 (1), 6324-6324, 2019201
173
2019
Modified entropy scaling of the transport properties of the Lennard-Jones fluid
IH Bell, R Messerly, M Thol, L Costigliola, JC DyreThe Journal of Physical Chemistry B 123 (29), 6345-6363, 2019201
77
2019
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
RA Messerly, TA Knotts, WV WildingThe Journal of chemical physics 146 (19), 2017201
37
2017
Configuration-sampling-based surrogate models for rapid parameterization of non-bonded interactions
RA Messerly, SM Razavi, MR ShirtsJournal of Chemical Theory and Computation 14 (6), 3144-3162, 2018201
36
2018
Improvements and limitations of Mie λ-6 potential for prediction of saturated and compressed liquid viscosity
RA Messerly, MC Anderson, SM Razavi, JR ElliottFluid Phase Equilibria 483, 101-115, 2019201
25
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, 2022202
19
2022
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, 2020202
18
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 ElliottFluid Phase Equilibria 495, 76-85, 2019201
17
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), 13-1151, 2021202
14
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, 2020202
13
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, 2021202
12
2021
Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field
RA Messerly, MR Shirts, AF KazakovThe Journal of Chemical Physics 149 (11), 2018201
12
2018
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 WildingJournal of Chemical & Engineering Data 58 (4), 1001-1004, 2013201
11
2013
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 ShirtsJournal of Chemical & Engineering Data 64 (9), 3701-3717, 2019201
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 WildingFluid Phase Equilibria 425, 432-442, 2016201
11
2016
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), 207-217, 2021202
10
2021
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 WildingThe Journal of Chemical Physics 143 (), 2015201
10
2015
Improving thermodynamic consistency among vapor pressure, heat of vaporization, and liquid and ideal gas isobaric heat capacities through multi-property optimization
JW Hogge, R Messerly, N Giles, T Knotts, R Rowley, WV WildingFluid Phase Equilibria 418, 3-43, 2016201
7
2016
Coexistence calculation using the isothermal-isochoric integration method
SM Razavi, RA Messerly, JR ElliottFluid Phase Equilibria 501, 112236, 2019201
7
2019
Understanding how chemical structure affects ignition-delay-time ϕ-sensitivity
RA Messerly, JH Luecke, PCS John, BD Etz, Y Kim, BT Zigler, ...Combustion and Flame 225, 377-387, 2021202
6
2021

Referred From: https://scholar.google.com/citations?user=E6udll4AAAAJ&hl=en

Cited by
Citations 560
h-index 12
i10-index 17
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