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DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
No full textThis 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 of Alcohols"
by Avene C. Colgan, Rupert S. J. Proctor,†David C. Gibson,
Padon Chuentragool, Kristaps Ermanis*, and Robert J. Phipps*
The data is organised in one archive containing 95 separate folders.
There are two top level folders. 'ModelSystem_Full_Pathway' contains
computational files from the whole phosphoric acid-catalyzed pathway
exploration using a model system (Figure 2 in the paper and Figure 6
in ESI). The subfolders are named according to the notation used in
the figures.
'FullSystem_Deprotonation' contains computational files from the
investigation of the deprotonation transition state using the full DIP
catalyst structure. It has 2 subfolders - B3LYP_SMD_opt and M06-2X_SMD_opt,
containing the geometries optimized at the respective leves of theory.
Each of the lower level folders contain the output of a frequency calculation
at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model (*_freq.out files),
as well as at least one single point calculation at a higher level, either
at M06-2X/def2-TZVP/SMD(1,4-dioxane) or B2PLYPD3/def2-TZVP/SMD(1,4-dioxane)
level (*_sp.out files). All optimized geometries are also provided as *.sdf
files for even better usability.
All of the files can be opened in any text editor. Gaussian output structures
can be viewed and the frequency modes visualised in GausView, Avogadro, jmol
and in most other molecular viewers/editors. *.sdf files can be viewed in
essentially all 3D molecular editors and viewers
Schizophrenia VBM coordinates
No full textThese coordinates are used in a Coordinate Based Meta-Analysis article as an example
Developing immune-regulatory materials using immobilized monosaccharides with immune-instructive properties
No full textDataset contains raw and processed data used for the creation of figures in publication "Developing immune-regulatory materials using immobilized monosaccharides with immune-instructive properties
Photoemission electron microscopy images of antiferromagnetic half-skyrmions and analysis of their current-driven motion
No full textAntiferromagnetic half-skyrmions are generated and controllably moved using electrical pulses in CuMnAs microdevices. The data collection contains PEEM images identifying half-skyrmions and tracking their displacement with each pulse
NMO predictors
No full textAimed protocol for assessing predictors of outcome, and differences between early- and late-onset NMOSD AqpIgG4 positive patient groups, in an East Midlands cohort of people with antibody positive NMOSD (two centres: Nottingham and Birmingham
Combating human trafficking in Zimbabwe
No full textThe weakness of the data relates to its relevance and the purpose to which it was originally collected. Both data sets were primarily gathered for a different purpose, than the objectives of the current project. This therefore means that the data doesn’t provide a comprehensive story as it represents one’s lived experiencesThe aim of the project was to explore the prevalence of different forms of human trafficking in Zimbabwe through secondary analysis of NGO data. The project was a collaboration between academics at the university of Nottingham and those at Bindura University of Science Education (Zimbabwe). It also involved working in partnership with two Non-Governmental Organisations and a UN agency and undertook secondary analysis of the data that the partner organisations held on human trafficking
DRIVE Project interview data
No full textThese are the redacted transcriptions of interviews held with disabled refugee students and their families, education officials and NGO workers in South Africa, Uganda and Zimbabwe
