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Molecular quantum ring formed from a pi-conjugated macrocycle
(The University of Nottingham, 2020-10-14)
The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterised via scanning tunnelling microscopy and scanning tunnelling spectroscopy. Our measurements access the ...
Structural characterisation of molecular conformation and the incorporation of adatoms in an on-surface Ullmann-type reaction
(The University of Nottingham, 2020-11-03)
The on-surface synthesis of covalently bonded materials differs from solution-phase synthesis in several respects. The transition from a three-dimensional reaction volume to quasi two-dimensional confinement, as is the ...
Development of conductive gelatine-methacrylate inks for two-photon polymerisation
(The University of Nottingham, 2021-03-26)
Data to support recent submitted publication in which we developed a method to make conductive GELMA using CNTs for 2PP printing.
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.
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 low-dimensional metal-organic magnets as a route towards the S=2 Haldane phase
(The University of Nottingham, 2023-01-01)
Raw data for publication and analysis scripts (where appropriate); Heat Capacity; Inelastic neutron scattering; Magnetic properties; Powder neutron diffraction; Powder X-ray diffraction; Single-crystal X-ray diffraction; ...
Red rot in leather
(The University of Nottingham, 2023-03-31)
Data collected during a collaboration between the University of Nottingham and the Natural History Museum on the acidic deterioration process termed 'red rot' in leather book bindings. This includes photos of the books, ...
On-surface polymerisation and self-assembly of DPP-based molecular wires
(The University of Nottingham, 2023-07-26)
The incorporation of organic semiconducting materials within solid-state electronic devices provides a potential route to highly efficient photovoltaics, transistors, and light emitting diodes. Key to the realisation of ...