Marshall McDonnell Research Software Engineer Contact 865.560.6227 | MCDONNELLMT@ORNL.GOV All Publications Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions... Local structure and distortions of mixed methane-carbon dioxide hydrates Structure and properties of densified silica glass: characterizing the order within disorder First Experiments New Science Opportunities at the Spallation Neutron Source Second Target Station (abridged) First Experiments: New Science Opportunities at the Spallation Neutron Source Second Target Station... Correlated disorder-to-order crossover in the local structure of KxFe2−ySe2−zSz Molecular Rotational Dynamics in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations... Reverse Monte Carlo modeling for low-dimensional systems Local magnetic cluster size identified by neutron total scattering in the site-diluted spin glass SnxFe4−xN (x=0.88) Oxygen point defect accumulation in single-phase UO2+x... Mechanistic Insights into the Superexchange-Interaction-Driven Negative Thermal Expansion in CuO Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions Time-of-flight neutron total scattering with applied electric fields: Ex situ and in situ studies of ferroelectric materials Guest–Host Interactions in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations Li-ion Localization and Energetics as a Function of Anode Structure Pagination First page « First Previous page ‹â¶Ä¹ Page 1 Current page 2 Key Links Curriculum Vitae Organizations Computing and Computational Sciences Directorate Computer Science and Mathematics Division Advanced Computing Systems Research Section Application Engineering Group
