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Ashley E. Shields
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Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE
AE Shields, T Van Mourik
The Journal of Physical Chemistry A 111 (50), 13272-13277, 2007
842007
Hidden magnetic order in plutonium dioxide nuclear fuel
JT Pegg, AE Shields, MT Storr, AS Wills, DO Scanlon, NH de Leeuw
Physical Chemistry Chemical Physics 20 (32), 20943-20951, 2018
472018
A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide
AE Shields, D Santos-Carballal, NH de Leeuw
Journal of Nuclear Materials 473, 99-111, 2016
402016
Magnetic structure of UO 2 and NpO 2 by first-principle methods
JT Pegg, AE Shields, MT Storr, AS Wills, DO Scanlon, NH De Leeuw
Physical Chemistry Chemical Physics 21 (2), 760-771, 2019
392019
Additional complexity in the Raman spectra of U3O8
A Miskowiec, JL Niedziela, TL Spano, MW Ambrogio, S Finkeldei, R Hunt, ...
Journal of Nuclear Materials 527, 151790, 2019
272019
Elucidation of the structure and vibrational spectroscopy of synthetic metaschoepite and its dehydration product
MC Kirkegaard, JL Niedziela, A Miskowiec, AE Shields, BB Anderson
Inorganic chemistry 58 (11), 7310-7323, 2019
252019
Computationally Guided Investigation of the Optical Spectra of Pure β-UO3
TL Spano, AE Shields, B Barth, JD Gruidl, JL Niedziela, RJ Kapsimalis, ...
Inorganic chemistry 59 (16), 11481-11492, 2020
212020
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
JT Pegg, AE Shields, MT Storr, DO Scanlon, NH De Leeuw
The Journal of Physical Chemistry C 123 (1), 356-366, 2018
202018
Formation of a uranyl hydroxide hydrate via hydration of [(UO 2 F 2)(H 2 O)] 7 4H 2 O
MC Kirkegaard, TL Spano, MW Ambrogio, JL Niedziela, A Miskowiec, ...
Dalton Transactions 48 (36), 13685-13698, 2019
192019
Characterizing the degradation of [(UO2F2)(H2O)] 7 4H2O under humid conditions
MC Kirkegaard, MW Ambrogio, A Miskowiec, AE Shields, JL Niedziela, ...
Journal of Nuclear Materials 529, 151889, 2020
152020
Structural, spectroscopic, and kinetic insight into the heating rate dependence of studtite and metastudtite dehydration
TL Spano, JL Niedziela, AE Shields, J McFarlane, A Zirakparvar, ...
The Journal of Physical Chemistry C 124 (49), 26699-26713, 2020
142020
Structural features of solid-solid phase transitions and lattice dynamics in
A Miskowiec, T Spano, R Hunt, AE Shields, JL Niedziela, S Finkeldei
Physical Review Materials 4 (9), 093610, 2020
122020
Shining a light on amorphous U2O7: A computational approach to understanding amorphous uranium materials
AE Shields, AJ Miskowiec, JL Niedziela, MC Kirkegaard, K Maheshwari, ...
Optical Materials 89, 295-298, 2019
112019
Digital twin to detect nuclear proliferation: A case study
C Ritter, R Hays, J Browning, R Stewart, S Bays, G Reyes, M Schanfein, ...
Journal of Energy Resources Technology 144 (10), 102108, 2022
92022
Reviewing computational studies of defect formation and behaviors in carbon fiber structural units
SB Isbill, AE Shields, DJ Mattei-Lopez, RJ Kapsimalis, JL Niedziela
Computational Materials Science 195, 110477, 2021
92021
Interaction of hydrogen with actinide dioxide (111) surfaces
JT Pegg, AE Shields, MT Storr, DO Scanlon, NH De Leeuw
The Journal of chemical physics 150 (13), 2019
92019
Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization
AE Shields, SE Ruiz Hernandez, NH de Leeuw
Aip Advances 5 (8), 2015
92015
The impact of coordination environment on the thermodynamic stability of uranium oxides
AE Shields, AJ Miskowiec, K Maheshwari, MC Kirkegaard, DJ Staros, ...
The Journal of Physical Chemistry C 123 (26), 15985-15995, 2019
82019
Sensitivity of UO2 fuel performance to microstructural evolutions driven by dilute additives
A Cheniour, RT Sweet, AT Nelson, BA Wilson, AE Shields
Nuclear Engineering and Design 410, 112383, 2023
72023
Life underground: Investigating microbial communities and their biomarkers in Mars‐analog lava tubes at Craters of the Moon National Monument and Preserve
MM Weng, E Zaikova, M Millan, AJ Williams, AC McAdam, CA Knudson, ...
Journal of Geophysical Research: Planets 127 (11), e2022JE007268, 2022
72022
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