Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory
Howard, J. Coleman, Sowndarya S. V, Shree, Ansari, Imaad M, Mach, Taylor J, Baranowska-Łączkowska, Angelika, Crawford, T. Daniel
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.07.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.07.2018)
Get full text
Journal Article
Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space
, Kim, Yeonjoon, Kim, Seonah, St. John, Peter C, Paton, Robert S
Published in Digital discovery (04.12.2023)
Published in Digital discovery (04.12.2023)
Get full text
Journal Article
Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries
S. V., Shree Sowndarya, Law, Jeffrey N., Tripp, Charles E., Duplyakin, Dmitry, Skordilis, Erotokritos, Biagioni, David, Paton, Robert S., St. John, Peter C.
Published in Nature machine intelligence (04.08.2022)
Published in Nature machine intelligence (04.08.2022)
Get full text
Journal Article