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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 ...
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; ...
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 ...
DFT data for "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes"
(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 ...
Raw data for "High pressure behaviour of the magnetic van der Waals molecular framework Ni(NCS)2"
(The University of Nottingham, 2023-09-26)
Raw data include high pressure X-ray and neutron diffraction data; high pressure magnetic measurements.