André Severo Pereira Gomes
- Physico-Chimie Moléculaire Théorique (PCMT)
Présentation
Publications
Publications
Electronic Structure of Protactinium(V) and Uranyl Complexes from High-Resolution X-ray Spectroscopy and Relativistic Theory12th International Conference on f-Elements (ICfE-12), Department of Chemistry, The University of Manchester, Sep 2026, Manchester, United Kingdom |
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Predictive X-ray spectroscopy of actinide complexes: from HERFD-XANES to RIXS maps via relativistic quantum chemistry3rd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Los Alamos National Laboratory (LANL) – Center for Nonlinear Studies, Mar 2026, Seattle, United States |
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Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral SignaturesRCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) ComplexesJournées de l’association CenTRA, Jun 2025, Lille, France |
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Core excitations in linear and bent uranyl complexesJournées de l’association CenTRA, Jun 2025, Lille, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes54èmes Journées des Actinides, Mar 2025, Annecy, France |
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Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) ComplexesRCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France |
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Coupled cluster molecular response properties for heavy element systemsInterdisciplinarity conference on many-body theory - Third general congress of the NBODY research network, Jun 2025, Nancy, France |
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Unveiling Actinide Electronic Structure with HERFD-XANES and Quantum Chemistry: From Uranyl to Protactinium Complexes19th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2025, La Nouvelle Orléans, United States |
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Coupled cluster molecular response properties for heavy element systems27th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXVII), Jul 2025, Paris, France |
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Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy2024 MRS Spring Meeting, Apr 2024, Seattle, United States |
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Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculationsMolecular Electronic Structure 2024, Sep 2024, Pescara, Italy |
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculationsTheory around XFELs, Nov 2024, Marseille, France |
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Explorations of molecular (response) properties for heavy element systemsNew Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States |
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculationsISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China |
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Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculationsRencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France |
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Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual LaboratoryICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States |
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method11th international conference on f elements, Aug 2023, Strasbourg, France |
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The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopiesEuropean Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece |
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States |
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Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensityiCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom |
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Incorporating many-body and environment effects on luminescence and core spectroscopiesGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France |
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Apports de la modélisation théorique à la radiochimie moléculaire2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France |
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element speciesATAS-AnXAS, Oct 2022, Grenoble, France |
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide speciesPlutonium Futures: The Science 2022, Sep 2022, Avignon, France |
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio methodATAS-AnXAS Workshop, Oct 2022, Grenoble, France |
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Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio methodJournées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France |
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Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element speciesREHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy |
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio methodActinide revisited 2022, Sep 2022, Dresden, Germany |
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structureGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France |
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Theoretical core spectroscopy of molecules interacting with ice surfacesPacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2021, Honolulu, United States |
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculationsWebinar..a way to REHE2022, Nov 2021, Online, Italy |
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Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edgeCONEXS Conference 2021: Emerging Trends in X-Ray Spectroscopy., Mar 2021, Didcot, United Kingdom |
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Electronic structure of actinide systems from relativistic correlated and quantum embedding approachesTopical meeting on Condensed-Matter Chemistry on Actinides: The Kumatori meeting 2021, Feb 2021, Kyoto, Japan |
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Investigation of the behavior of tropospheric relevant compounds at the interface gas/organic acid aerosols: An ONIOM QM/MM studyEGU General Assembly 2021, Apr 2021, Online, France |
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Relativistic equation of motion coupled cluster theoryPremière réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France |
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Molecular level modeling of aerosol particles: inputs and limitationsEuropean Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland |
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Determining core electron binding energies with four-component based EOM-CCSD approachesTorun's Astrochemistry, theoretical Spectroscopy and Quantum chemistry group Minisymposium, Oct 2020, Torún, Poland |
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2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs »Journée scientifique IRePSE, Nov 2020, Lille, France |
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Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide speciesInternational Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States |
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Relativistic equation of motion coupled cluster based on four-compoment HamiltoniansISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway |
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Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic PropertiesComputation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France |
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Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France |
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Caractérisation des Radioéléments par Modélisation MoléculaireCOLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France |
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Vision lilloise de la modélisation moléculaire de systèmes complexes environnésRencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France |
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States |
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Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland |
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Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structureStrasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France |
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Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France |
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulationsJournée de la solvatation, Oct 2018, Lille, France |
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Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methodsMESM2018 Molecular Electronic Structure, Aug 2018, Metz, France |
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Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approachesRéunion RMN Grand Bassin Parisien, Nov 2018, Villeneuve d'Ascq, France |
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Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France |
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Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutoniumRéunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France |
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Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide moleculesREHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany |
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Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide moleculesAVS 64th International Symposium, Oct 2017, Tampa, Florida, United States |
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Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxidesJTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France |
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Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany |
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Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic FrameworkISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States |
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Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxidesQuatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France |
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Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark |
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Spectroscopy of heavy elements species in the condensed phase: a theoretical perspectivePhysicochemical Colloquium, Technische Universität Braunschweig, Nov 2016, Braunschweig, Germany |
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Progress on FDE second-order magnetic properties19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark |
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Accessing Properties of Large Actinide systems with Frozen-Density EmbeddingPacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States |
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The role of spin-orbit coupling on the chemical bonding in At<sub>2</sub> and AtO<sup>+</sup>: analysis via effective bond ordersWATOC 2014, Oct 2014, Santiago de Chile, Chile |
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Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systemsRéunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France |
Modeling environment effect on heavy-element compoundsYanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, ⟨10.1016/B978-0-12-821978-2.00099-4⟩ |
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Applied Computational Actinide ChemistryMichael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩ |
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Report on the second Toulouse Tensor Workshop2026 |
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Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub>2024 |
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Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding2024 |
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On the calculation of molecular properties of heavy element systems with ab initio approaches: from gas-phase to complex systemsTheoretical and/or physical chemistry. Universite de Lille, 2016 |