| IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files T Verstraelen, W Adams, L Pujal, A Tehrani, BD Kelly, L Macaya, F Meng, ... Journal of Computational Chemistry 42, 458– 464, 2020 | 21 | 2020 |
| Alchemical hydration free-energy calculations using molecular dynamics with explicit polarization and induced polarity decoupling: an On–the–Fly polarization approach BD Kelly, WR Smith Journal of Chemical Theory and Computation 16 (2), 1146-1161, 2020 | 17 | 2020 |
| Modeling vapor–liquid–liquid phase equilibria in Fischer–Tropsch syncrude BD Kelly, A de Klerk Industrial & Engineering Chemistry Research 54 (40), 9857-9869, 2015 | 14 | 2015 |
| A simple method for including polarization effects in solvation free energy calculations when using fixed-charge force fields: Alchemically polarized charges BD Kelly, WR Smith Acs Omega 5 (28), 17170-17181, 2020 | 9 | 2020 |
| Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo B Kelly, WR Smith Molecular Physics 117 (20), 2778-2785, 2019 | 8 | 2019 |
| Analytical representation of the density derivative of the Percus–Yevick hard-sphere radial distribution function BD Kelly, WR Smith, D Henderson Molecular Physics 114 (16-17), 2446-2450, 2016 | 8 | 2016 |
| Development of Improved Molecular Simulation Methodologies for Free Energy Calculations and Chemical Reaction Equilibria, and Application to CO2 Reactive Absorption B Kelly University of Guelph, 2020 | | 2020 |
| Kinetic Monte Carlo Molecular Simulation of Chemical Reaction Equilibria BD Kelly, WR Smith, WR Smith, WR Smith Cutting‐Edge Technology for Carbon Capture, Utilization, and Storage, 255-262, 2018 | | 2018 |
| SiModEx: a combination of reactive molecular Simulation, thermodynamic Modelling and Experiments for CO2 capture processes understanding. Y Coulier, B Elena, F Goujon, JY Coxam, B Kelly, W Qi, WR Smith, ... 29th ESAT, European Symposium on Applied Thermodynamics, 2017 | | 2017 |
| Breaking with tradition: Fischer—Tropsch gas loops and modelling vapor—liquid—liquid equilibrium BD Kelly | | 2015 |
| Supporting Information: Alchemical hydration free-energy calculations using molecular dynamics with explicit polarization and induced polarity decoupling: an OTFP approach BD Kelly, WR Smith | | |
