Accurate Predictions of Volatile Plutonium Thermodynamic Properties

Autor: Kervazo, Sophie, Réal, Florent, Virot, François, Gomes, André Severo Pereira, Vallet, Valérie

Publikováno v: Inorganic Chemistry, 58, 14507-14521 (2019)

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 nuclear safety agencies. In accident conditions and in the presence o

Externí odkaz: http://arxiv.org/abs/1906.03157

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Autor: Vallet, Valérie, Réal, Florent, Severo Pereira Gomes, André, Kervazo, Sophie, Saab, Mohamad, Virot, François, Gong, Yu, Gibson, John K.

Publikováno v: Plutonium Futures: The Science 2022
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Plutonium Futures 2020
Plutonium Futures 2020, Jun 2020, Montpellier, France
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States

International audience; Probing the electronic structures, reactivity and thermodynamics properties of early actinide (U, Np, Pu) elements is a key fundamental aspect of actinide physical-chemistry, in order to elucidate to which extent their propert

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2cb4a89b1875cf8a02a7bebff679933f
https://hal.science/hal-03630522

Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules

Autor: Kervazo, Sophie, Réal, Florent, Virot, François, Severo Pereira Gomes, André, Vallet, Valérie

Publikováno v: AVS 64th International Symposium
AVS 64th International Symposium, Oct 2017, Tampa, United States
AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::531f9ee8f6b28370d0e1e915f5074968
https://hal.archives-ouvertes.fr/hal-01579915

Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides

Autor: Kervazo, Sophie, Réal, Florent, Severo Pereira Gomes, André, Virot, François, Vallet, Valérie

Publikováno v: JTMS17 "Journées Théorie, Modélisation et Simulation 2017"
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France

National audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::f3f2bf2fd920e63f5eaa1ec7dbebe207
https://hal.archives-ouvertes.fr/hal-01536232

Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case

Autor: Kervazo, Sophie, Réal, Florent, Virot, François, Severo Pereira Gomes, André, Vallet, Valérie

Publikováno v: International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts
International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France., 2017
International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2ed94406bf997e8d91e9174db54ef8a2
https://hal.science/hal-01494185