Articles with public access mandates - Braden D. KellyLearn more
Not available anywhere: 2
Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo
B Kelly, WR Smith
Molecular Physics 117 (20), 2778-2785, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
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
Mandates: Natural Sciences and Engineering Research Council of Canada
Available somewhere: 3
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
Mandates: Research Foundation (Flanders), Natural Sciences and Engineering Research …
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
Mandates: Natural Sciences and Engineering Research Council of Canada
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
Mandates: Natural Sciences and Engineering Research Council of Canada
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