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Scopus Author ID: 56767667800

Keywords

Chemistry, Computational Chemistry, Solid State Chemistry, Actinides

Countries

United States

Activities

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Employment (3)

Oak Ridge National Laboratory: Oak Ridge, US

2021-01-01 to present | R&D Staff (Nuclear Nonproliferation Division)
Employment
Source: Self-asserted source
Ashley E. Shields

Oak Ridge National Laboratory: Oak Ridge, Tennessee, US

2019-04-01 to 2020-12-31 | R&D Associate-Computational Chemistry (Nuclear Nonproliferation Division)
Employment
Source: Self-asserted source
Ashley E. Shields

Oak Ridge National Laboratory: Oak Ridge, TN, US

2017-04-10 to 2019-03-31 | Postdoctoral Associate for Actinide Computational Chemistry (Nuclear Security Advanced Technologies)
Employment
Source: Self-asserted source
Ashley E. Shields

Education and qualifications (1)

University College London: London, GB

2011-09-26 to 2015-12-28 | PhD (Chemistry)
Education
Source: Self-asserted source
Ashley E. Shields

Works (24)

Pressure-induced evolution of the lattice dynamics for selected UO3 polymorphs

Journal of Nuclear Materials
2023-10 | Journal article
DOI: 10.1016/j.jnucmat.2023.154577
Part of ISSN: 0022-3115
Contributors: Ashley E. Shields; J.L. Niedziela; Zachary Brubaker; Tyler L. Spano; Sara B. Isbill; Roger J. Kapsimalis; Andrew Miskowiec
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search

Sensitivity of UO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg" display="inline" id="d1e536"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> fuel performance to microstructural evolutions driven by dilute additives

Nuclear Engineering and Design
2023-08 | Journal article
DOI: 10.1016/j.nucengdes.2023.112383
Part of ISSN: 0029-5493
Contributors: Amani Cheniour; Ryan T. Sweet; Andrew T. Nelson; Brandon A. Wilson; Ashley E. Shields
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search

Characterizing the degradation of [(UO<inf>2</inf>F<inf>2</inf>)(H<inf>2</inf>O)]<inf>7</inf> 4H<inf>2</inf>O under humid conditions

Journal of Nuclear Materials
2020 | Journal article
DOI: 10.1016/j.jnucmat.2019.151889
EID:

2-s2.0-85075883145

Part of ISSN: 00223115
Contributors: Kirkegaard, M.C.; Ambrogio, M.W.; Miskowiec, A.; Shields, A.E.; Niedziela, J.L.; Spano, T.L.; Anderson, B.B.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Computationally Guided Investigation of the Optical Spectra of Pure β-UO<inf>3</inf>

Inorganic Chemistry
2020 | Journal article
DOI: 10.1021/acs.inorgchem.0c01279
EID:

2-s2.0-85089177150

Part of ISSN: 1520510X 00201669
Contributors: Spano, T.L.; Shields, A.E.; Barth, B.S.; Gruidl, J.D.; Niedziela, J.L.; Kapsimalis, R.J.; Miskowiec, A.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Interaction of hydrogen with actinide dioxide (011) surfaces

Journal of Chemical Physics
2020 | Journal article
DOI: 10.1063/5.0010200
EID:

2-s2.0-85087702440

Part of ISSN: 10897690 00219606
Contributors: Pegg, J.T.; Shields, A.E.; Storr, M.T.; Scanlon, D.O.; De Leeuw, N.H.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Structural features of solid-solid phase transitions and lattice dynamics in U3 O8

Physical Review Materials
2020 | Journal article
DOI: 10.1103/PhysRevMaterials.4.093610
EID:

2-s2.0-85092577405

Part of ISSN: 24759953
Contributors: Miskowiec, A.; Spano, T.; Hunt, R.; Shields, A.E.; Niedziela, J.L.; Finkeldei, S.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Structural, Spectroscopic, and Kinetic Insight into the Heating Rate Dependence of Studtite and Metastudtite Dehydration

Journal of Physical Chemistry C
2020 | Journal article
DOI: 10.1021/acs.jpcc.0c09082
EID:

2-s2.0-85097896968

Part of ISSN: 19327455 19327447
Contributors: Spano, T.L.; Niedziela, J.L.; Shields, A.E.; McFarlane, J.; Zirakparvar, A.; Brubaker, Z.; Kapsimalis, R.J.; Miskowiec, A.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Additional complexity in the Raman spectra of U<inf>3</inf>O<inf>8</inf>

Journal of Nuclear Materials
2019 | Journal article
DOI: 10.1016/j.jnucmat.2019.151790
EID:

2-s2.0-85072214014

Part of ISSN: 00223115
Contributors: Miskowiec, A.; Niedziela, J.L.; Spano, T.L.; Ambrogio, M.W.; Finkeldei, S.; Hunt, R.; Shields, A.E.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride

Scientific Reports
2019 | Journal article
DOI: 10.1038/s41598-019-46675-x
EID:

2-s2.0-85069492739

Part of ISSN: 20452322
Contributors: Miskowiec, A.; Niedziela, J.L.; Kirkegaard, M.C.; Shields, A.E.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product

Inorganic Chemistry
2019 | Journal article
DOI: 10.1021/acs.inorgchem.9b00460
EID:

2-s2.0-85066801296
Contributors: Kirkegaard, M.C.; Niedziela, J.L.; Miskowiec, A.; Shields, A.E.; Anderson, B.B.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Formation of a uranyl hydroxide hydrate: Via hydration of [(UO<inf>2</inf>F<inf>2</inf>)(H<inf>2</inf>O)]<inf>7</inf>·4H<inf>2</inf>O

Dalton Transactions
2019 | Journal article
DOI: 10.1039/c9dt02835h
EID:

2-s2.0-85072336550

Part of ISSN: 14779234 14779226
Contributors: Kirkegaard, M.C.; Spano, T.L.; Ambrogio, M.W.; Niedziela, J.L.; Miskowiec, A.; Shields, A.E.; Anderson, B.B.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Interaction of hydrogen with actinide dioxide (111) surfaces

Journal of Chemical Physics
2019 | Journal article
DOI: 10.1063/1.5087577
EID:

2-s2.0-85063742461
Contributors: Pegg, J.T.; Shields, A.E.; Storr, M.T.; Scanlon, D.O.; De Leeuw, N.H.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Magnetic structure of UO<inf>2</inf> and NpO<inf>2</inf> by first-principle methods

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/c8cp03581d
EID:

2-s2.0-85059421560
Contributors: Pegg, J.T.; Shields, A.E.; Storr, M.T.; Wills, A.S.; Scanlon, D.O.; De Leeuw, N.H.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces

Journal of Physical Chemistry C
2019 | Journal article
DOI: 10.1021/acs.jpcc.8b07823
EID:

2-s2.0-85059550149
Contributors: Pegg, J.T.; Shields, A.E.; Storr, M.T.; Scanlon, D.O.; De Leeuw, N.H.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Shining a light on amorphous U<inf>2</inf>O<inf>7</inf>: A computational approach to understanding amorphous uranium materials

Optical Materials
2019 | Journal article
DOI: 10.1016/j.optmat.2019.01.040
EID:

2-s2.0-85061003457
Contributors: Shields, A.E.; Miskowiec, A.J.; Niedziela, J.L.; Kirkegaard, M.C.; Maheshwari, K.; Ambrogio, M.W.; Kapsimalis, R.J.; Anderson, B.B.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

The Impact of Coordination Environment on the Thermodynamic Stability of Uranium Oxides

Journal of Physical Chemistry C
2019 | Journal article
DOI: 10.1021/acs.jpcc.9b03274
EID:

2-s2.0-85068446846
Contributors: Shields, A.E.; Miskowiec, A.J.; Maheshwari, K.; Kirkegaard, M.C.; Staros, D.J.; Niedziela, J.L.; Kapsimalis, R.J.; Anderson, B.B.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Vibrational properties of uranium fluorides

Physica B: Condensed Matter
2019 | Journal article
DOI: 10.1016/j.physb.2019.06.049
EID:

2-s2.0-85068014889
Contributors: Miskowiec, A.; Shields, A.E.; Niedziela, J.L.; Cheng, Y.; Taylor, P.; DelCul, G.; Hunt, R.; Spencer, B.; Langford, J.; Abernathy, D.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Computational tools for uranium compounds

Plutonium Futures - The Science 2018
2018 | Conference paper
EID:

2-s2.0-85066998092
Contributors: Miskowiec, A.; Shields, A.E.; Niedziela, J.L.; Kirkegaard, M.C.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Hidden magnetic order in plutonium dioxide nuclear fuel

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/c8cp03583k
EID:

2-s2.0-85052158087
Contributors: Pegg, J.T.; Shields, A.E.; Storr, M.T.; Wills, A.S.; Scanlon, D.O.; De Leeuw, N.H.
Source: Self-asserted source
Ashley E. Shields via Scopus - Elsevier

Theoretical Modelling of ThO2 Grain Boundaries Using a Novel Interatomic Potential

Thorium Energy for the World
2016 | Other
DOI: 10.1007/978-3-319-26542-1_69
Contributors: Ashley Shields; Nora H. de Leeuw
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search

A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide

Journal of Nuclear Materials
2016-05 | Journal article
DOI: 10.1016/j.jnucmat.2016.02.009
Contributors: Ashley E. Shields; David Santos-Carballal; Nora H. de Leeuw
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search
grade
Preferred source (of 2)‎

Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization

AIP Advances
2015-08 | Journal article
DOI: 10.1063/1.4928438
Contributors: A. E. Shields; S. E. Ruiz Hernandez; N. H. de Leeuw
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search
grade
Preferred source (of 2)‎

Configurational analysis of uranium-doped thorium dioxide

IOP Conf. Ser.: Mater. Sci. Eng.
2015-04 | Journal article
DOI: 10.1088/1757-899x/80/1/012007
Contributors: A E Shields; S E Ruiz-Hernandez; N H de Leeuw
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search
grade
Preferred source (of 2)‎

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring:  Effect of Dispersion and BSSE

J. Phys. Chem. A
2007 | Journal article
DOI: 10.1021/jp076496p
Contributors: Ashley E. Shields; Tanja van Mourik
Source: Self-asserted source
Ashley E. Shields via Crossref Metadata Search
grade
Preferred source (of 2)‎

Peer review (4 reviews for 3 publications/grants)

Review activity for ACS omega. (1)
Review activity for Computational materials science. (1)
Review activity for Inorganic chemistry. (2)
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