DFT+U study of the structures and properties of the actinide dioxides
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Published in Journal of nuclear materials (01.08.2017)
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The defect chemistry of non-stoichiometric PuO2±x
Neilson, William D, Pegg, James T, Steele, Helen, Murphy, Samuel T
Published in Physical chemistry chemical physics : PCCP (28.02.2021)
Published in Physical chemistry chemical physics : PCCP (28.02.2021)
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The defect chemistry of non-stoichiometric PuO 2± x
Neilson, William D, Pegg, James T, Steele, Helen, Murphy, Samuel T
Published in Physical chemistry chemical physics : PCCP (04.03.2021)
Published in Physical chemistry chemical physics : PCCP (04.03.2021)
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Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
Pegg, James T, Shields, Ashley E, Storr, Mark T, Scanlon, David O, de Leeuw, Nora H
Published in Journal of physical chemistry. C (10.01.2019)
Published in Journal of physical chemistry. C (10.01.2019)
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Interaction of hydrogen with actinide dioxide (111) surfaces
Pegg, James T, Shields, Ashley E, Storr, Mark T, Scanlon, David O, de Leeuw, Nora H
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Published in The Journal of chemical physics (07.04.2019)
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Magnetic structure of UO 2 and NpO 2 by first-principle methods
Pegg, James T, Shields, Ashley E, Storr, Mark T, Wills, Andrew S, Scanlon, David O, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (02.01.2019)
Published in Physical chemistry chemical physics : PCCP (02.01.2019)
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Journal Article
The defect chemistry of non-stoichiometric PuO
Neilson, William D, Pegg, James T, Steele, Helen, Murphy, Samuel T
Published in Physical chemistry chemical physics : PCCP (04.03.2021)
Published in Physical chemistry chemical physics : PCCP (04.03.2021)
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Journal Article
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
Pegg, James T., Shields, Ashley E., Storr, Mark T., Scanlon, David O., de Leeuw, Nora H.
Published in Journal of physical chemistry. C (06.12.2018)
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Published in Journal of physical chemistry. C (06.12.2018)
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Magnetic structure of UO2 and NpO2 by first-principle methodsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp03581dThis manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published fo
Pegg, James T, Shields, Ashley E, Storr, Mark T, Wills, Andrew S, Scanlon, David O, de Leeuw, Nora H
Year of Publication 02.01.2019
Year of Publication 02.01.2019
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Journal Article
Magnetic structure of UO2 and NpO2 by first-principle methods
Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O., de Leeuw, Nora H.
Published in Physical chemistry chemical physics : PCCP (10.12.2018)
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Published in Physical chemistry chemical physics : PCCP (10.12.2018)
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Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting
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Published in Chem (11.11.2021)
Published in Chem (11.11.2021)
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Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs
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Published in arXiv.org (20.07.2023)
Published in arXiv.org (20.07.2023)
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