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Braden D.  Kelly
Braden D. Kelly
Northwestern Polytechnic
Dirección de correo verificada de nwpolytech.ca
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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
202020
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
172020
Modeling vapor–liquid–liquid phase equilibria in Fischer–Tropsch syncrude
BD Kelly, A de Klerk
Industrial & Engineering Chemistry Research 54 (40), 9857-9869, 2015
142015
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
92020
Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo
B Kelly, WR Smith
Molecular Physics 117 (20), 2778-2785, 2019
82019
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
82016
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
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