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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes
Tamara Shaaban
,
C. Le Naour
,
Hanna Oher
,
Titouan Aubert
,
Pier Lorenzo Solari
et al.
54èmes Journées des Actinides, Mar 2025, Annecy, France
Conference papers
hal-05000861
v1
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Probing the electronic structure of uranyl complexes: a combined X-ray spectroscopic and quantum chemical approach
Wilken Aldair Misael
,
Juliane März
,
Elena F. Bazarkina
,
Kristina Kvashnina
,
Lucia Amidani
et al.
19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States
Conference papers
hal-04949430
v1
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Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations
Loïc Halbert
,
Xiang Yuan
,
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France
Conference papers
hal-04622626
v1
|
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Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory
Valérie Vallet
,
André Severo Pereira Gomes
,
Florent Réal
ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States
Conference papers
hal-04559833
v1
|
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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
Conference papers
hal-04403977
v1
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Explorations of molecular (response) properties for heavy element systems
André Severo Pereira Gomes
New Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States
Conference papers
hal-04663550
v1
|
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Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculations
André Severo Pereira Gomes
Molecular Electronic Structure 2024, Sep 2024, Pescara, Italy
Conference papers
hal-04704217
v1
|
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations
André Severo Pereira Gomes
Theory around XFELs, Nov 2024, Marseille, France
Conference papers
hal-04768655
v1
|
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations
André Severo Pereira Gomes
,
Xiang Yuan
,
Loïc Halbert
,
Florent Réal
,
Valérie Vallet
ISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China
Conference papers
hal-04740854
v1
|
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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
Conference papers
hal-04085802
v1
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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
Conference papers
hal-04112889
v1
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure
Xiang Yuan
,
André Severo Pereira Gomes
,
Lucas Visscher
GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Conference papers
hal-03522802
v1
|
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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
et al.
iCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom
Conference papers
hal-03741752
v1
|
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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
Conference papers
hal-03466080
v1
|
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Apports de la modélisation théorique à la radiochimie moléculaire
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
,
Michel Masella
,
François Virot
2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Conference papers
hal-03715129
v1
|
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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
Conference papers
hal-03817321
v1
|
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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
et al.
Plutonium Futures: The Science 2022, Sep 2022, Avignon, France
Conference papers
hal-03630522
v1
|
|
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
et al.
29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States
Conference papers
hal-03630579
v1
|
|
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
et al.
ATAS-AnXAS Workshop, Oct 2022, Grenoble, France
Conference papers
hal-03701489
v1
|
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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
et al.
Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France
Conference papers
hal-03695090
v1
|
|
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
Conference papers
hal-03906568
v1
|
|
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
et al.
Actinide revisited 2022, Sep 2022, Dresden, Germany
Conference papers
hal-03630584
v1
|
|
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
Conference papers
hal-03181505
v1
|
|
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
Conference papers
hal-03517887
v1
|
|
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
Conference papers
hal-03452699
v1
|
|
Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edge
Wilken Aldair Misael
,
André Severo Pereira Gomes
CONEXS Conference 2021: Emerging Trends in X-Ray Spectroscopy., Mar 2021, Didcot, United Kingdom
Conference papers
hal-03249735
v1
|
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Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches
André Severo Pereira Gomes
,
Valérie Vallet
,
Florent Réal
,
Lucas Visscher
,
Christoph R. Jacob
Topical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan
Conference papers
hal-03132192
v1
|
|
Molecular level modeling of aerosol particles: inputs and limitations
Céline Toubin
,
Antoine Roose
,
Césaire Fotsing-Kwetche
,
Denis Duflot
,
Richard Asamoah Opoku
et al.
European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland
Conference papers
hal-02964828
v1
|
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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
Conference papers
hal-02983707
v1
|
|
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
Conference papers
hal-02434413
v1
|
|
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
et al.
Journée scientifique IRePSE, Nov 2020, Lille, France
Conference papers
hal-03003208
v1
|
|
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
et al.
International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States
Conference papers
hal-02459463
v1
|
|
Vision lilloise de la modélisation moléculaire de systèmes complexes environnés
Florent Réal
,
Denis Duflot
,
André Severo Pereira Gomes
,
Daniel Peláez
,
Céline Toubin
et al.
Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France
Conference papers
hal-02486854
v1
|
|
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Yassine Bouchafra
,
Avijit Shee
,
Florent Réal
,
Valérie Vallet
,
André Severo Pereira Gomes
257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States
Conference papers
hal-01980637
v1
|
|
Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians
Yassine Bouchafra
,
Loïc Halbert
,
Florent Réal
,
Valérie Vallet
,
François Virot
et al.
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Conference papers
hal-02157296
v1
|
|
Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties
Valérie Vallet
,
Sophie Kervazo
,
Florent Réal
,
André Severo Pereira Gomes
,
François Virot
Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France
Conference papers
hal-02166496
v1
|
|
Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée
Valérie Vallet
,
Florent Réal
,
André Severo Pereira Gomes
25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France
Conference papers
hal-02020843
v1
|
|
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
Conference papers
hal-02305367
v1
|
|
Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding
Loïc Halbert
,
Małgorzata Olejniczak
,
Valérie Vallet
,
Andre Severo Pereira Gomes
1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Conference papers
hal-01790488
v1
|
|
Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations
Florent Réal
,
Valérie Vallet
,
Yassine Bouchafra
,
André Severo Pereira Gomes
Journée de la solvatation, Oct 2018, Lille, France
Conference papers
hal-03315753
v1
|
|
Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding
Yassine Bouchafra
,
Avijit Shee
,
Florent Réal
,
Valérie Vallet
,
Andre Severo Pereira Gomes
1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France
Conference papers
hal-01790489
v1
|
|
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Sophie Kervazo
,
Florent Réal
,
François Virot
,
André Severo Pereira Gomes
,
Valérie Vallet
10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland
Conference papers
hal-02961202
v1
|
|
Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Sophie Kervazo
,
Florent Réal
,
François Virot
,
Stefan Knecht
,
Andre Severo Pereira Gomes
et al.
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France
Conference papers
hal-01802451
v1
|
|
Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods
Avijit Shee
,
Trond Saue
,
Lucas Visscher
,
André Severo Pereira Gomes
MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France
Conference papers
hal-01811499
v1
|
|
Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches
André Severo Pereira Gomes
Réunion RMN Grand Bassin Parisien, Nov 2018, Villeneuve d'Ascq, France
Conference papers
hal-01922642
v1
|
|
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
Sophie Kervazo
,
Florent Réal
,
François Virot
,
André Severo Pereira Gomes
,
Valérie Vallet
AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States
Conference papers
hal-02961175
v1
|
|
Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium
Sophie Kervazo
,
Florent Réal
,
François Virot
,
André Severo Pereira Gomes
,
Valérie Vallet
Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France
Conference papers
hal-01525288
v1
|
|
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
Sophie Kervazo
,
Florent Réal
,
François Virot
,
André Severo Pereira Gomes
,
Valérie Vallet
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Conference papers
hal-01546526
v1
|
|
Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides
Sophie Kervazo
,
Florent Réal
,
André Severo Pereira Gomes
,
François Virot
,
Valérie Vallet
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France
Conference papers
hal-01536232
v1
|
|
Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods
Avijit Shee
,
Trond Saue
,
Lucas Visscher
,
André Severo Pereira Gomes
12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Conference papers
hal-01580807
v1
|
|
Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides
Sophie Kervazo
,
Florent Réal
,
François Virot
,
Andre Severo Pereira Gomes
,
Małgorzata Olejniczak
et al.
Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France
Conference papers
hal-01472513
v1
|
|
Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic Framework
André Severo Pereira Gomes
,
Małgorzata Olejniczak
,
Radovan Bast
ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States
Conference papers
hal-01471228
v1
|
|
Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective
Andre Severo Pereira Gomes
Physicochemical Colloquium, Technische Universität Braunschweig, Nov 2016, Braunschweig, Germany
Conference papers
hal-01472515
v1
|
|
Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties
Avijit Shee
,
André Severo Pereira Gomes
,
Lucas Visscher
,
Trond Saue
19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark
Conference papers
hal-01325793
v1
|
|
Progress on FDE second-order magnetic properties
André Severo Pereira Gomes
,
Małgorzata Olejniczak
,
Radovan Bast
19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark
Conference papers
hal-01325787
v1
|
|
Accessing Properties of Large Actinide systems with Frozen-Density Embedding
Valérie Vallet
,
Małgorzata Olejniczak
,
Florent Réal
,
André Severo Pereira Gomes
Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States
Conference papers
hal-01265055
v1
|
|
The role of spin-orbit coupling on the chemical bonding in At<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond orders
Rémi Maurice
,
Florent Réal
,
Andre Severo Pereira Gomes
,
Valérie Vallet
,
Gilles F Montavon
et al.
WATOC 2014, Oct 2014, Santiago de Chile, Chile
Conference papers
hal-01218767
v1
|
|
Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems
André Severo Pereira Gomes
,
Valérie Vallet
,
Christoph R Jacob
,
Florent Réal
,
Lucas Visscher
Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France
Conference papers
hal-02961018
v1
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