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Inorganic Chemistry

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Materials Chemistry

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Theoretical and Computational Chemistry

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James Pegg

5 results in Authors: James Pegg

Materials Chemistry

Photoresponsive Organic Cages – Computationally Driven Discovery of Azobenzene-Derived Organic Cages

Michael Brand, Hamish Trowell, James Pegg, Jake Greenfield, Magdalena Odaybat, Marc Little, Peter Haycock, Nicola Rankin, Matthew Fuchter, Kim Jelfs, Andrew Cooper, Rebecca Greenaway

Version 1 posted 26 July 2024

606

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Inorganic Chemistry

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

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

Version 1 posted 03 October 2018

732

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Theoretical and Computational Chemistry

Interaction of Hydrogen with Actinide Dioxide (011) Surfaces

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

Version 2 posted 08 April 2020

595

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Theoretical and Computational Chemistry

Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

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

Version 2 posted 22 February 2019

775

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Inorganic Chemistry

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

1,283

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