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Theoretical and Computational Chemistry

Working Paper

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Daniel Davies, Christopher Savory, Jarvist Moore Frost, David Scanlon, Benjamin Morgan, Aron Walsh

Version 1 posted 03 December 2019

1,162

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Inorganic Chemistry

Working Paper

Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

Benjamin Williamson, Gregory Limburn, Graeme W. Watson, Geoffrey Hyett, David Scanlon

Version 2 posted 05 April 2019

1,338

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Materials Chemistry

Working Paper

Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Adair Nicolson, Seán R. Kavanagh, Christopher N. Savory, Graeme W. Watson, David O. Scanlon

Version 1 posted 06 April 2023

367

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Inorganic Chemistry

Working Paper

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

James Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David Scanlon, Nora De Leeuw

Version 2 posted 06 August 2018

1,275

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Biological and Medicinal Chemistry

Working Paper

Selective binding of small molecules to Vibrio cholerae DsbA offers a starting point for the design of novel antibacterials

Geqing Wang, Biswaranjan Mohanty, Martin Williams, Bradley Doak, Rabeb Dhouib, Makrina Totsika, Róisín Macmahon, Gaurav Sharma, Dan Zheng, Matthew Bentley, Yanni Ka-Yan Chin, James Horne, David Chalmers, Begona Heras, Martin Scanlon

Version 1 posted 07 October 2021

208

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Materials Science

Working Paper

Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Wenzhen Dou, Kieran Spooner, Seán Kavanagh, Miao Zhou, David O. Scanlon

Version 1 posted 09 January 2024

459

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1

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Materials Science

Working Paper

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Joe Willis, Ivona Bravic, Rekha R. Schnepf, Karen N. Heinselman, Bartomeu Monserrat, Thomas Unold, Andriy Zakutayev, David O. Scanlon, Andrea Crovetto

Version 1 posted 17 March 2022

278

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Catalysis

Working Paper

Phase quantification of heterogeneous surfaces using DFT simulated valence band photoemission spectra

Roxy Lee, Raul Quesada-Cabrera, Joe Willis, Asif Iqbal, Ivan Parkin, David Scanlon, Robert Palgrave

Version 1 posted 17 March 2023

241

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Theoretical and Computational Chemistry

Working Paper

Limits to Hole Mobility and Doping in Copper Iodide

Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon

Version 1 posted 27 June 2023

307

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Theoretical and Computational Chemistry

Working Paper

Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study

Katarina Brlec, Christopher N. Savory, David O. Scanlon

Version 1 posted 15 May 2023

241

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43 results in David Scanlon in Authors: David Scanlon

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Selective binding of small molecules to Vibrio cholerae DsbA offers a starting point for the design of novel antibacterials

Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Phase quantification of heterogeneous surfaces using DFT simulated valence band photoemission spectra

Limits to Hole Mobility and Doping in Copper Iodide

Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study

43 results in Authors: David Scanlon