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 | 84 | 2007 |
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 | 45 | 2018 |
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 | 40 | 2016 |
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 | 38 | 2019 |
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 | 26 | 2019 |
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 | 23 | 2019 |
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 | 21 | 2020 |
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 | 19 | 2019 |
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 | 19 | 2018 |
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 | 15 | 2020 |
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 | 13 | 2020 |
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 | 11 | 2020 |
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 | 11 | 2019 |
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 | 9 | 2015 |
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 | 8 | 2022 |
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 | 8 | 2021 |
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 | 8 | 2019 |
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 | 8 | 2019 |
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 | 7 | 2022 |
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 | 6 | 2023 |