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
22 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
20 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
18 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
17 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
13 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
12 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 Density functional theory investigations into the magnetic ordering of SB Isbill, AE Shields, JL Niedziela, AJ Miskowiec
Physical Review Materials 6 (10), 104409, 2022
6 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
5 2023 
Andrew MiskowiecOak Ridge National LaboratoryBestätigte E-Mail-Adresse bei ornl.gov
