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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"
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"
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.
Molecular diffusion and self-assembly: Quantifying the influence of substrate hcp and fcc atomic stacking
(The University of Nottingham, 2022-10-14)
Molecular diffusion is a fundamental process underpinning surface-confined molecular self-assembly and synthesis. Substrate topography influences molecular assembly, alignment, and reactions; with the relationship between ...
Time resolved growth of (N)-polycyclic aromatic hydrocarbons in engine deposits uncovered with OrbiSIMS depth profiling
(University of Nottingham, 2022-08-15)
Carbonaceous deposits are ubiquitous, being formed on surfaces in engines, fuel systems and on catalysts operating at high temperatures for hydrocarbon transformations. In internal combustion engines, their formation ...