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Wyszukujesz frazę ""Virot, François"" wg kryterium: Autor


Tytuł :
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Autorzy :
Réal, Florent
Vallet, Valérie
Severo Pereira Gomes, André
Kervazo, Sophie
Saab, Mohamad
Virot, François
Gong, Yu
Gibson, John K.
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Plutonium Futures 2020, Jun 2020, Montpellier, France
Tytuł :
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Autorzy :
Réal, Florent
Vallet, Valérie
Severo Pereira Gomes, André
Kervazo, Sophie
Saab, Mohamad
Virot, François
Gong, Yu
Gibson, John K.
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Plutonium Futures 2020, Jun 2020, Montpellier, France
Tytuł :
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Autorzy :
Vallet, Valérie
Réal, Florent
Severo Pereira Gomes, André
Kervazo, Sophie
Saab, Mohamad
Virot, François
Gong, Yu
Gibson, John K.
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
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
Tytuł :
Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Autorzy :
Vallet, Valérie
Réal, Florent
Severo Pereira Gomes, André
Kervazo, Sophie
Saab, Mohamad
Virot, François
Gong, Yu
Gibson, John K.
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
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
Tytuł :
Accurate Predictions of Volatile Plutonium Thermodynamic Properties
Autorzy :
Réal, Florent
Severo Pereira Gomes, André
Vallet, Valérie
Kervazo, Sophie
Virot, François
Pokaż więcej
Temat :
Physics - Chemical Physics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Inorganic Chemistry, American Chemical Society, 2019, 58, pp.14507-14521. ⟨10.1021/acs.inorgchem.9b02096⟩
Tytuł :
Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties
Autorzy :
Vallet, Valérie
Kervazo, Sophie
Réal, Florent
Severo Pereira Gomes, André
Virot, François
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France
Computation and Understanding in Quantum Molecular Science
Tytuł :
Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513
Autorzy :
Bouchafra, Yassine
Halbert, Loïc
Réal, Florent
Vallet, Valérie
Virot, François
Shee, Avijit
Saue, Trond
Visscher, Lucas
Severo Pereira Gomes, André
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
ComputingMilieux_MISCELLANEOUS
Źródło :
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Tytuł :
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians
Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513
Autorzy :
Bouchafra, Yassine
Halbert, Loïc
Réal, Florent
Vallet, Valérie
Virot, François
Shee, Avijit
Saue, Trond
Visscher, Lucas
Severo Pereira Gomes, André
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Tytuł :
ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities
Autorzy :
Virot, François
Saab, Mohamad
Réal, Florent
Vallet, Valérie
Philippe, Marc
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
49èmes Journées des Actinides (JdA-2019)
49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy
Tytuł :
ALAMBIC, a simulation tool to assess the red-oils hazards in reprocessing facilities
Autorzy :
Virot, François
Saab, Mohamad
Réal, Florent
Vallet, Valérie
Philippe, Marc
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
49èmes Journées des Actinides (JdA-2019)
49èmes Journées des Actinides (JdA-2019), Apr 2019, Erice, Italy
Tytuł :
Critical evaluation of experimental data of solution enthalpy of zirconium in liquid aluminum
Autorzy :
Barrachin, M.
Gajavalli, K.
Decreton, A.
Virot, François
P., Benigni
Rogez, Jacques
Mikaelian, Georges
Fischer, E.
Lomello-Tafin, M.
Antion, C.
Janghorban, A.
Pokaż więcej
Temat :
[CHIM.INOR]Chemical Sciences/Inorganic chemistry
[CHIM.MATE]Chemical Sciences/Material chemistry
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Thermodynamics
Journal of Chemical Thermodynamics, Elsevier, 2019, 128, pp.295 - 304. ⟨10.1016/j.jct.2018.08.010⟩
Tytuł :
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Autorzy :
Kervazo, Sophie
Réal, Florent
Virot, François
Knecht, Stefan
Severo Pereira Gomes, Andre
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Tytuł :
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Autorzy :
Kervazo, Sophie
Réal, Florent
Virot, François
Knecht, Stefan
Severo Pereira Gomes, Andre
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Tytuł :
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Autorzy :
Kervazo, Sophie
Réal, Florent
Virot, François
Knecht, Stefan
Severo Pereira Gomes, Andre
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Tytuł :
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
Autorzy :
Kervazo, Sophie
Réal, Florent
Virot, François
Severo Pereira Gomes, André
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
ComputingMilieux_MISCELLANEOUS
Źródło :
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
AVS 64th International Symposium
AVS 64th International Symposium, Oct 2017, Tampa, United States
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Tytuł :
Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods
Autorzy :
Saab, Mohamad
Réal, Florent
Šulka, Martin
Cantrel, Laurent
Virot, François
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus]
Physics - Chemical Physics
Physics - Atomic and Molecular Clusters
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (24), pp.244312. ⟨10.1063/1.4986953⟩
Journal of Chemical Physics
Tytuł :
Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides
Autorzy :
Kervazo, Sophie
Réal, Florent
Severo Pereira Gomes, André
Virot, François
Vallet, Valérie
Pokaż więcej
Temat :
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
ComputingMilieux_MISCELLANEOUS
Źródło :
JTMS17 "Journées Théorie, Modélisation et Simulation 2017"
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France

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