ORCID Profile
0000-0002-0395-1202
Current Organisation
University of Manchester
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Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2CS00705C
Abstract: Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dynamics calculations.
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5TC02191J
Abstract: Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.
Publisher: AIP Publishing
Date: 09-11-2015
DOI: 10.1063/1.4934716
Abstract: Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other “beyond” density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5TA08214E
Abstract: Crystals of earth-abundant tin disulfide exhibit high-surface-area platelet formation with ideal photocatalytic properties for water splitting in their ground state.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CP05106E
Abstract: We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal–organic frameworks.
Publisher: American Chemical Society (ACS)
Date: 02-11-2018
Publisher: American Physical Society (APS)
Date: 04-05-2020
Publisher: Wiley
Date: 03-04-2017
Publisher: Wiley
Date: 18-05-2017
Publisher: American Physical Society (APS)
Date: 10-08-2016
Publisher: American Chemical Society (ACS)
Date: 16-06-2023
DOI: 10.1021/JACS.3C01342
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2CC06722F
Abstract: The effects of high-pressure on the structural and magnetic properties of the dysprosocenium cation are analyzed. Combined with periodic calculations, correlations between structural deformations and magnetic relaxation characteristics are obtained.
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
No related grants have been discovered for Jonathan Skelton.