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André Severo Pereira Gomes

53
Documents
Affiliations actuelles
  • 404926
Identifiants chercheurs

Présentation

Chargé de Recherche @ CNRS Member of the team "Physico-Chimie Moleculaire Theorique (PCMT)" at the "Physique des Lasers, Atomes et Molecules" Laboratory (PhLAM, CNRS UMR 8523, Universite de Lille).

Publications

50317

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures

Xiang Yuan , Loïc Halbert , Johann Valentin Pototschnig , Anastasios Papadopoulos , Sonia Coriani
Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. ⟨10.1021/acs.jctc.3c00812⟩
Article dans une revue hal-04172087v1
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Theoretical study of the I+ + I- mutual neutralization reaction

Sylvain Badin , Xiang Yuan , Pierre-Louis Bourgeois , André Severo Pereira Gomes , Nicolas Sisourat
Physical Review A, 2023, 107, pp.022808. ⟨10.1103/PhysRevA.107.022808⟩
Article dans une revue hal-03849357v1

Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations

Wilken Aldair Misael , André Severo Pereira Gomes
Inorganic Chemistry, 2023, 62, pp.11589-11601. ⟨10.1021/acs.inorgchem.3c01302⟩
Article dans une revue hal-03990050v1
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Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory

Xiang Yuan , Loïc Halbert , Lucas Visscher , André Severo Pereira Gomes
Journal of Chemical Theory and Computation, 2023, 19 (24), pp.9248-9259. ⟨10.1021/acs.jctc.3c01011⟩
Article dans une revue hal-04208348v1

The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems

Loïc Halbert , André Severo Pereira Gomes
Molecular Physics, inPress, ⟨10.1080/00268976.2023.2246592⟩
Article dans une revue hal-04153441v1
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How does bending the uranyl unit influence its spectroscopy and luminescence

Hanna Oher , André Severo Pereira Gomes , Richard E. Wilson , David D. Schnaars , Valérie Vallet
Inorganic Chemistry, 2023, 62, pp.9273−9284. ⟨10.1021/acs.inorgchem.3c00847⟩
Article dans une revue hal-04017334v1
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Final-state-resolved mutual neutralization in I+ - I− collisions

Mathias Poline , Xiang Yuan , Sylvain Badin , Mingchao Ji , Stefan Rosén
Physical Review A, 2022, ⟨10.1103/PhysRevA.106.012812⟩
Article dans une revue hal-03768879v3
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Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes
Frontiers in Chemistry, 2022, ⟨10.3389/fchem.2022.823246⟩
Article dans une revue hal-03452703v1
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Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Xiang Yuan , André Severo Pereira Gomes
Journal of Chemical Physics, 2022, 157, pp.074313. ⟨10.1063/5.0092620⟩
Article dans une revue hal-03618206v2
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Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

Nicholas Andreychuk , Balamurugan Vidjayacoumar , Jeffrey Price , Sophie Kervazo , Craig Peeples
Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩
Article dans une revue hal-03847721v1
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Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations

Richard A Opoku , Céline Toubin , André Severo Pereira Gomes
Physical Chemistry Chemical Physics, 2022, 24, pp.14390-14407. ⟨10.1039/D1CP05836C⟩
Article dans une revue hal-03500186v2
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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Xiang Yuan , Lucas Visscher , André Severo Pereira Gomes
Journal of Chemical Physics, 2022, 156, pp.224108. ⟨10.1063/5.0087243⟩
Article dans une revue hal-03553785v1
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Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques

Matteo de Santis , Diego Sorbelli , Valérie Vallet , André Severo Pereira Gomes , Loriano Storchi
Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩
Article dans une revue hal-03666897v1

Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian

Loïc Halbert , Marta López Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes
Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3583-3598. ⟨10.1021/acs.jctc.0c01203⟩
Article dans une revue hal-03011292v1
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La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont
L'Actualité Chimique, 2021, 460-461, pp.42-47
Article dans une revue hal-03172988v1
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Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

Johann V. Pototschnig , Anastasios Papadopoulos , Dmitry I. Lyakh , Michal Repisky , Loïc Halbert
Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Article dans une revue hal-03170615v1
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Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations

Johann V. Pototschnig , Kenneth G. Dyall , Lucas Visscher , André Severo Pereira Gomes
Physical Chemistry Chemical Physics, 2021, 23, pp.22330-22343. ⟨10.1039/D1CP03701C⟩
Article dans une revue hal-03321438v1

Cover Image, Volume 120, Issue 21

Loïc Halbert , Małgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes
International Journal of Quantum Chemistry, 2020, 120 (21), ⟨10.1002/qua.26496⟩
Article dans une revue hal-03137139v1
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The DIRAC code for relativistic molecular calculations

Trond Saue , Radovan Bast , André Severo Pereira Gomes , Hans Jørgen Aagaard Jensen , Lucas Visscher
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Article dans une revue hal-02481706v2
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Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

Matteo de Santis , Leonardo Belpassi , Christoph R. Jacob , André Severo Pereira Gomes , Francesco Tarantelli
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5695-5711. ⟨10.1021/acs.jctc.0c00603⟩
Article dans une revue hal-02864878v1
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Investigating solvent effects on the magnetic properties of molybdate ions (MoO42-) with relativistic embedding

Loïc Halbert , Małgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes
International Journal of Quantum Chemistry, 2020, pp.e26207. ⟨10.1002/qua.26207⟩
Article dans une revue hal-02413336v1

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot , Valérie Vallet
Inorganic Chemistry, 2019, 58, pp.14507-14521. ⟨10.1021/acs.inorgchem.9b02096⟩
Article dans une revue hal-02151801v1

A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations

Małgorzata Olejniczak , André Severo Pereira Gomes , Julien Tierny
International Journal of Quantum Chemistry, 2019, e26133, ⟨10.1002/qua.26133⟩
Article dans une revue hal-02263579v1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes , Leonardo Belpassi , Loriano Storchi
Workshop of the GDR quantum gases, Oct 2022, Lille, France. , 2022
Poster de conférence hal-03826007v1

Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework

Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes , Leonardo Belpassi , Loriano Storchi
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. , 2022
Poster de conférence hal-03741701v1

Assessing MP2 frozen natural orbitals for relativistic electronic structure

Xiang Yuan , Lucas Visscher , André Severo Pereira Gomes
Workshop of the GDR quantum gases, Oct 2022, Lille, France. , 2022
Poster de conférence hal-03906582v1

X-ray Absorption Spectra and Photoionization of Actinide Compounds with Relativistic Electronic Structure Approaches

Wilken Aldair Misael , André Severo Pereira Gomes
ATAS-AnXAS, Oct 2022, Grenoble, France. , 2022
Poster de conférence hal-03817330v1

Exploration of the Core Valence Separation approximation to obtain the ionization potentials of the core electrons by the EOM-CCSD method according to a 4-component relativistic approach

Loïc Halbert , Marta López Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. , 2020
Poster de conférence hal-02477385v1

Theoretical core spectroscopy of molecules interacting with ice surfaces

Richard Asamoah Opoku , André Severo Pereira Gomes , Céline Toubin
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. , 2020
Poster de conférence hal-02477404v1

Development of Theoretical Tools for Modeling Core and Valence Spectroscopies and their Applications to Species of Atmospheric Interest

Loïc Halbert , Marta López Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Nov 2020, Visioconférence, France. , 2020
Poster de conférence hal-03010080v1

Modeling environment effect on heavy-element compounds

Malgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes
Yanez, 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-04006238v1