| 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 | 86 | 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 | 50 | 2018 |
| 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 | 44 | 2019 |
| 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 | 42 | 2016 |
| 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 | 34 | 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 | 25 | 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 |
| 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 | 21 | 2018 |
| 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 | 20 | 2019 |
| 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 | 14 | 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 | 13 | 2020 |
| 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 | 11 | 2023 |
| 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 |
| 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 | 10 | 2021 |
| 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 | 9 | 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 |
| Nuclear fuel irradiation testbed for nuclear security applications BA Wilson, A Conant, TL Ulrich, A Kercher, LR Sadergaski, T Gerczak, ... Frontiers in Nuclear Engineering 2, 1123134, 2023 | 8 | 2023 |
| Vibrational properties of uranium fluorides A Miskowiec, AE Shields, JL Niedziela, Y Cheng, P Taylor, G DelCul, ... Physica B: Condensed Matter 570, 194-205, 2019 | 8 | 2019 |
| 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 |
Andrew MiskowiecOak Ridge National LaboratoryVerified email at ornl.gov