Tag: prediction

Prediction of homolytic bond dissociation enthalpies for organic molecules at near chemical accuracy with sub-second computational cost.

St John, P.; Guan, Y.; Kim, Y.; Kim, S.; Paton, R. S. Nat. Commun. 2020, 11, 2328

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters.

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach.

Brethomé, A. V.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2019, 9, 7179–7187

Asymmetric Nucleophilic Fluorination Under Hydrogen Bonding Phase Transfer Catalysis.

Pupo, G.; Ibba, F.; Ascough, D. M. H.; Vicini, A. C.; Ricci, P.; Christensen, K.; Morphy, J. R.; Brown, J. M.; Paton, R. S.; Gouverneur, V. Science 2018, 360, 638–642

Selectivity in Transition Metal-Catalyzed Cyclizations: Insights from Experiment and Theory.

Anderson, E. A.; Paton, R. S. CHIMIA 2018, 72, 614–620

Computational Ligand Design in Enantio- and Diastereoselective Ynamide [5+2] Cycloisomerizations.

Straker, R.; Peng, Q.; Mekareeya, A.; Paton, R. S.; Anderson, E. A. Nat. Commun. 2015, 7, 10109