2 papers
physics.chem-ph2019
A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations
Małgorzata Olejniczak, André Severo Pereira Gomes, Julien Tierny
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topol…
physics.chem-ph2019
Accurate Predictions of Volatile Plutonium Thermodynamic Properties
Sophie Kervazo, Florent Réal, François Virot +2
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of…