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Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy
Valérie Vallet
,
Wilken Aldair Misael
,
Hanna Oher
,
Richard E. Wilson
,
André Severo Pereira Gomes
2024 MRS Spring Meeting, Apr 2024, Seattle, United States
Communication dans un congrès
hal-04403977v1
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
André Severo Pereira Gomes
,
Richard E. Wilson
11th international conference on f elements, Aug 2023, Strasbourg, France
Communication dans un congrès
hal-04085802v1
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The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies
Wilken Aldair Misael
,
Valérie Vallet
,
André Severo Pereira Gomes
European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece
Communication dans un congrès
hal-04112889v1
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species
Loïc Halbert
,
Xiang Yuan
,
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy
Communication dans un congrès
hal-03906568v1
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
Thomas Vercouter
,
André Severo Pereira Gomes
Actinide revisited 2022, Sep 2022, Dresden, Germany
Communication dans un congrès
hal-03630584v1
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
Thomas Vercouter
,
André Severo Pereira Gomes
29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States
Communication dans un congrès
hal-03630579v1
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Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensity
Antoine Roose
,
Richard Asamoah Opoku
,
Anthony Boucly
,
Huanyu Yang
,
Lucia Lezzi
iCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom
Communication dans un congrès
hal-03741752v1
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species
Loïc Halbert
,
Xiang Yuan
,
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
ATAS-AnXAS, Oct 2022, Grenoble, France
Communication dans un congrès
hal-03817321v1
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Incorporating many-body and environment effects on luminescence and core spectroscopies
Matteo de Santis
,
Hanna Oher
,
Florent Réal
,
André Severo Pereira Gomes
,
Valérie Vallet
GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Communication dans un congrès
hal-03466080v1
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
Thomas Vercouter
,
André Severo Pereira Gomes
ATAS-AnXAS Workshop, Oct 2022, Grenoble, France
Communication dans un congrès
hal-03701489v1
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
,
Sophie Kervazo
,
Mohamad Saab
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Communication dans un congrès
hal-03630522v1
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Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
Thomas Vercouter
,
André Severo Pereira Gomes
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Communication dans un congrès
hal-03695090v1
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Theoretical core spectroscopy of molecules interacting with ice surfaces
Richard Asamoah Opoku
,
Céline Toubin
,
André Severo Pereira Gomes
Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2021, Honolulu, United States
Communication dans un congrès
hal-03517887v1
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Investigation of the behavior of tropospheric relevant compounds at the interface gas/organic acid aerosols: An ONIOM QM/MM study
Antoine Roose
,
Denis Duflot
,
Césaire Fotsing-Kwetche
,
Céline Toubin
,
André Severo Pereira Gomes
EGU General Assembly 2021, Apr 2021, Online, France
Communication dans un congrès
hal-03181505v1
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Xiang Yuan
,
Lucas Visscher
,
André Severo Pereira Gomes
Webinar..a way to REHE2022, Nov 2021, Online, Italy
Communication dans un congrès
hal-03452699v1
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Relativistic equation of motion coupled cluster theory
André Severo Pereira Gomes
,
Valérie Vallet
,
Florent Réal
,
Loïc Halbert
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France
Communication dans un congrès
hal-02434413v1
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2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »
Valérie Vallet
,
Denis Duflot
,
Florent Réal
,
André Severo Pereira Gomes
,
Céline Toubin
Journée scientifique IRePSE, Nov 2020, Lille, France
Communication dans un congrès
hal-03003208v1
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Determining core electron binding energies with four-component based EOM-CCSD approaches
André Severo Pereira Gomes
Torun's Astrochemistry, theoretical Spectroscopy and Quantum chemistry group Minisymposium, Oct 2020, Torún, Poland
Communication dans un congrès
hal-02983707v1
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
,
Sophie Kervazo
,
Mohamad Saab
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Communication dans un congrès
hal-02459463v1
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Caractérisation des Radioéléments par Modélisation Moléculaire
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France
Communication dans un congrès
hal-02305367v1
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