Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters
Kantonen, Sophie M., Muddana, Hari S., Schauperl, Michael, Henriksen, Niel M., Wang, Lee-Ping, Gilson, Michael K.Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.9b00713
Date:
January, 2020
File:
PDF, 1.54 MB
english, 2020