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The Journal of Physical Chemistry. A|November 21, 2007
Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSEAshley E Shields, Tanja van MourikScientific Reports|July 21, 2019
Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl FluorideAndrew Miskowiec, J L Niedziela, Marie C Kirkegaard, et al.Physical Chemistry Chemical Physics : PCCP|December 3, 2021
Computational investigations of Dienes defect- and vacancy-induced changes in the electronic and vibrational properties of carbon fiber structural unitsSara B Isbill, Ashley E Shields, Roger J Kapsimalis, et al.Inorganic Chemistry|May 18, 2019
Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration ProductMarie C Kirkegaard, J L Niedziela, Andrew Miskowiec, et al.RSC Advances|March 20, 2023
Investigating the role of phonons in the phase stability of uranium-based Laves phasesErik Nykwest, Ashley E Shields, Z E Brubaker, et al.The Journal of Chemical Physics|April 8, 2019
Interaction of hydrogen with actinide dioxide (111) surfacesJames T Pegg, Ashley E Shields, Mark T Storr, et al.The Journal of Chemical Physics|July 10, 2020
Interaction of hydrogen with actinide dioxide (011) surfacesJames T Pegg, Ashley E Shields, Mark T Storr, et al.Scientific Reports|May 6, 2025
Interpretable machine learning models classify minerals via spectroscopyR Smith, Tyler L Spano, Marshall McDonnell, et al.Physical Chemistry Chemical Physics : PCCP|December 15, 2018
Magnetic structure of UO<sub>2</sub> and NpO<sub>2</sub> by first-principle methodsJames T Pegg, Ashley E Shields, Mark T Storr, et al.Physical Chemistry Chemical Physics : PCCP|August 2, 2018
Hidden magnetic order in plutonium dioxide nuclear fuelJames T Pegg, Ashley E Shields, Mark T Storr, et al.Pageof 2