Simon Boothroyd
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Why do some molecules form hydrates or solvates?
S Boothroyd, A Kerridge, A Broo, D Buttar, J Anwar
Crystal Growth & Design 18 (3), 1903-1908, 2018
Development and Benchmarking of Open Force Field v1. 0.0—the Parsley Small-Molecule Force Field
Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ...
Journal of chemical theory and computation 17 (10), 6262-6280, 2021
Solubility prediction from first principles: a density of states approach
S Boothroyd, A Kerridge, A Broo, D Buttar, J Anwar
Physical Chemistry Chemical Physics 20 (32), 20981-20987, 2018
Solubility prediction for a soluble organic molecule via chemical potentials from density of states
S Boothroyd, J Anwar
The Journal of chemical physics 151 (18), 184113, 2019
Conceptual, self-assembling graphene nanocontainers
S Boothroyd, J Anwar
Nanoscale 7 (28), 12104-12108, 2015
physical_validation: A Python package to assess the physical validity of molecular simulation results
PT Merz, WT Hsu, MW Thompson, S Boothroyd, CC Walker, MR Shirts
Journal of Open Source Software 7 (69), 3981, 2022
Improving force field accuracy by training against condensed phase mixture properties
S Boothroyd, O Madin, D Mobley, LP Wang, J Chodera, M Shirts
The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation
S Boothroyd, LP Wang, D Mobley, J Chodera, M Shirts
Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models
OC Madin, S Boothroyd, RA Messerly, JD Chodera, J Fass, MR Shirts
arXiv preprint arXiv:2105.07863, 2021
Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions
S Boothroyd, O Madin, MR Shirts
2020 Virtual AIChE Annual Meeting, 2020
Bayesian Model Selection for Non-Covalent Interactions
O Madin, RA Messerly, S Boothroyd, MR Shirts
2020 Virtual AIChE Annual Meeting, 2020
Phase equilibria from molecular simulation
S Boothroyd
PQDT-UK & Ireland, 2018
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