Browsing University of Nottingham Research Data Management Service by Subject "Q Science::QD Chemistry::QD450 Physical and theoretical chemistry"
Now showing items 1-20 of 35
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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. -
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 ... -
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 ... -
DFT data used in training MolE8 chemical ML models
(The University of Nottingham, 2021-11-09)=============================================================== Data for paper "MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning ... -
Effect of surfactant on Pseudomonas aeruginosa colonization of polymer microparticles and flat films
(The University of Nottingham, 2018-05-09)Data relating to the paper: "Effect of surfactant on Pseudomonas aeruginosa colonization of polymer microparticles and flat films." Micro- and nanoparticles are of great interest because of their potential for trafficking ... -
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. -
Giant moiré patterns and lattice-matched epitaxial graphene grown
(The University of Nottingham, 2018-01-01)Lattice-matched graphene on hexagonal boron nitride is expected to lead to the formation of a band-gap but requires the formation of highly strained material and has not hitherto been realised. We demonstrate that aligned, ... -
Martini parameter files for stabilising excipient simulation
(The University of Nottingham, 2026-10-01)Parameter files (.gro, .mdp) for the simulation of stabilising excipients, which were used to study protein-excipient interaction and gain insight into their structure-activity relationship. Protein formulations have ... -
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 ... -
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 ... -
An on-surface reaction confined within a porous molecular template
(The University of Nottingham, 2019-04-25)On-surface reactions based on metal-catalysed Ullmann coupling have been successfully employed to synthesise a wide variety of covalently coupled structures. Substrate chemistry and topology are both known to effect the ... -
On-Surface Synthesis within a Porphyrin Nanoring Template
(The University of Nottingham, 2019-06-28)On-surface synthesis provides a route for the production of 1D and 2D covalently bonded polymeric structures. Such reactions are confined to the surface of a substrate and the catalytic properties of the substrate are often ... -
Organisation and ordering of 1D porphyrin polymers synthesised by on-surface Glaser coupling
(The University of Nottingham, 2016-07-01)One-dimensional polymer chains consisting of π-conjugated porphyrin units are formed via Glaser coupling on a Ag(111) surface. Scanning probe microscopy reveals the covalent structure of the products and their ordering. ... -
Prediction of broad spectrum pathogen attachment to coating materials for biomedical devices data
(The University of Nottingham, 2018-12-21)Bacterial infections in healthcare settings are a frequent accompaniment to both routine procedures such as catheterization and surgical site interventions. Their impact is becoming even more marked as the numbers of medical ... -
Raw data for "Direct synthesis of an iron metal-organic framework antiferromagnetic glass"
(The University of Nottingham, 2025-12-31)Magnetic susceptibility data Monte Carlo simulation results Neutron diffraction data + associated analysis scripts -
Raw data for "Enhancing superexchange through frontier orbital engineering in a van der Waals metal-organic magnet"
(The University of Nottingham, 2026-07-01)Analysis notebooks and raw datasets. Including inelastic neutron scattering, magnetometry, powder neutron diffraction and powder X-ray diffraction. -
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. -
Raw data for "Ligand solid-solution tuning of magnetic andpressure response of van der Waalsmetal-organic magnet NiCl2(btd)1−x(bod)x"
(Chemistry, 2024-12-31)Underlying data and analysis scripts for publication, including diffraction data, NMR data, magnetic data. -
Raw data for "Magnetic structure and properties of the honeycomb antiferromagnet [Na(OH2)3]Mn(NCS)3"
(The University of Nottingham, 2024-06-20)Raw data for the paper -
Raw data for Controlling noncollinear ferromagnetism in van der Waals metal–organic magnets
(The University of Nottingham, 2024-12-31)Raw diffraction and magnetic data with analysis notebooks for the above paper