Browsing Public Research Data by Author "Ermanis, Kristaps"
Now showing items 1-5 of 5
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DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"
Ermanis, Kristaps; Clarke, Paul A. (The University of Nottingham, 2021-10-29)This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures. There is one top level folder. 'DFT data' contains computational files from the investigation of the ... -
DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
Ermanis, Kristaps; Phipps, Robert J. (The University of Nottingham, 2021-11-26)This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures for the results reported in the paper "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction ... -
DFT data for "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes"
Ermanis, Kristaps; Phipps, Robert J. (The University of Nottingham, 2023-09-15)This dataset contains Gaussian DFT output files of the ground-state and transition state DFT optimized structures for the paper "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective ... -
DFT data used in training MolE8 chemical ML models
Ermanis, Kristaps; Goodman, Jonathan M. (The University of Nottingham, 2021-11-09)=============================================================== Data for paper "MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning ... -
Raw data for new compounds described in the paper "Gold(I)-Catalyzed Nucleophilic Allylation of Azinium Ions with Allylboronates"
Lam, Hon Wai; Ermanis, Kristaps (University of Nottingham, 2022-03-04)Raw data for new compounds described in the paper "Gold(I)-Catalyzed Nucleophilic Allylation of Azinium Ions with Allylboronates"