
André Severo Pereira Gomes
144
Documents
Affiliation actuelle
- Physico-Chimie Moléculaire Théorique (PCMT)
Identifiants chercheurs
Présentation
Publications
99
60
34
8
3
1
1
1
Publications
Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes54èmes Journées des Actinides, Mar 2025, Annecy, France
Communication dans un congrès
hal-05000861
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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
Communication dans un congrès
hal-04949430
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Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculationsTheory around XFELs, Nov 2024, Marseille, France
Communication dans un congrès
hal-04768655
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Explorations of molecular (response) properties for heavy element systemsNew Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States
Communication dans un congrès
hal-04663550
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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
Communication dans un congrès
hal-04704217
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Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy2024 MRS Spring Meeting, Apr 2024, Seattle, United States
Communication dans un congrès
hal-04403977
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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
Communication dans un congrès
hal-04740854
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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
Communication dans un congrès
hal-04622626
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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
Communication dans un congrès
hal-04559833
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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
Communication dans un congrès
hal-04085802
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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
Communication dans un congrès
hal-04112889
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Incorporating many-body and environment effects on luminescence and core spectroscopiesGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Communication dans un congrès
hal-03466080
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Apports de la modélisation théorique à la radiochimie moléculaire2es Rencontres Rayonnement Radio-Chimie, Aug 2022, Nice, France
Communication dans un congrès
hal-03715129
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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
Communication dans un congrès
hal-03817321
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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
Communication dans un congrès
hal-03741752
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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
Communication dans un congrès
hal-03630522
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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
Communication dans un congrès
hal-03630579
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Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio methodATAS-AnXAS Workshop, Oct 2022, Grenoble, France
Communication dans un congrès
hal-03701489
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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
Communication dans un congrès
hal-03695090
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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
Communication dans un congrès
hal-03906568
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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
Communication dans un congrès
hal-03630584
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structureGDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France
Communication dans un congrès
hal-03522802
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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
Communication dans un congrès
hal-03517887
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculationsWebinar..a way to REHE2022, Nov 2021, Online, Italy
Communication dans un congrès
hal-03452699
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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
Communication dans un congrès
hal-03249735
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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
Communication dans un congrès
hal-03132192
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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
Communication dans un congrès
hal-03181505
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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
Communication dans un congrès
hal-02964828
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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
Communication dans un congrès
hal-02983707
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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
Communication dans un congrès
hal-02434413
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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
Communication dans un congrès
hal-03003208
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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
Communication dans un congrès
hal-02459463
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Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic PropertiesComputation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France
Communication dans un congrès
hal-02166496
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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
Communication dans un congrès
hal-02157296
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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
Communication dans un congrès
hal-02020843
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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
Communication dans un congrès
hal-02305367
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Vision lilloise de la modélisation moléculaire de systèmes complexes environnésRencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France
Communication dans un congrès
hal-02486854
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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
Communication dans un congrès
hal-01980637
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Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulationsJournée de la solvatation, Oct 2018, Lille, France
Communication dans un congrès
hal-03315753
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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
Communication dans un congrès
hal-01790489
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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
Communication dans un congrès
hal-01802451
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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
Communication dans un congrès
hal-02961202
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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
Communication dans un congrès
hal-01811499
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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
Communication dans un congrès
hal-01922642
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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
Communication dans un congrès
hal-01790488
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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
Communication dans un congrès
hal-02961175
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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
Communication dans un congrès
hal-01525288
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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
Communication dans un congrès
hal-01546526
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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
Communication dans un congrès
hal-01536232
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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
Communication dans un congrès
hal-01580807
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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
Communication dans un congrès
hal-01472513
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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
Communication dans un congrès
hal-01471228
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Spectroscopy of heavy elements species in the condensed phase: a theoretical perspectivePhysicochemical Colloquium, Technische Universität Braunschweig, Nov 2016, Braunschweig, Germany
Communication dans un congrès
hal-01472515
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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
Communication dans un congrès
hal-01325793
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Progress on FDE second-order magnetic properties19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark
Communication dans un congrès
hal-01325787
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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
Communication dans un congrès
hal-01265055
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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
Communication dans un congrès
hal-01218767
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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
Communication dans un congrès
hal-02961018
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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⟩
Chapitre d'ouvrage
hal-04006238
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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⟩
Chapitre d'ouvrage
hal-01218658
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Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry2025
Pré-publication, Document de travail
hal-05027528
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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
Pré-publication, Document de travail
hal-04838833
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Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding2024
Pré-publication, Document de travail
hal-04431931
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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
HDR
tel-01960393
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