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DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"
(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 ...
Self-assembly of a strapped linear porphyrin oligomer on HOPG
(The University of Nottingham, 2021-11-03)
Polymeric structures based on porphyrin units exhibit a range of complex properties, such as nanoscale charge transport and quantum interference effects, and have the potential to act as biomimetic materials for light-harvesting ...
DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
(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 ...
Force field parameter sets for 16 tetrahydroquinoline ligands
(The University of Nottingham, 2022-03-08)
Force field parameter sets for free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.
Raw data for new compounds described in the paper "Gold(I)-Catalyzed Nucleophilic Allylation of Azinium Ions with Allylboronates"
(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"
DFT data used in training MolE8 chemical ML models
(The University of Nottingham, 2021-11-09)
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Data for paper
"MolE8: Finding DFT Potential Energy Surface Minima Values from
Force-Field Optimised Organic Molecules with New Machine
Learning ...
Raw Data for Magnetic order in a metal thiocyanate perovskite-analogue
(The University of Nottingham, 2022-06-28)
Data include:
- neutron diffraction data
- neutron diffraction refinement
- infrared spectrum
- bulk magnetic measurements
Raw data for new compounds described in the paper "Synthesis of New Morphinan Opioids by TBADT-Catalyzed Photochemical Functionalization at the Carbon Skeleton"
(University of Nottingham, 2022-06-07)
Raw data for new compounds described in the paper "Synthesis of New Morphinan Opioids by TBADT-Catalyzed Photochemical Functionalization at the Carbon Skeleton"
Spectroscopic data from "Photochemical approaches to azetidines"
(University of Nottingham, 2025-09-01)
Raw data from the thesis entitled "Photochemical Approaches to Azetidines"
Physical sciences::Chemistry::Organic chemistry
Q Science::QD Chemistry::QD241 Organic chemistry
Molecular formula prediction for chemical filtering of 3D OrbiSIMS Datasets
(The University of Nottingham, 2022-02-08)
3D OrbiSIMS raw data required to reproduce figures in the manuscript linked to this repository. File formats are itm., enabling access to both spectral and depth profiling data for each series.