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André Severo Pereira Gomes

27
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

50557

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

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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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
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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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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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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

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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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
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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

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

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
Communication dans un congrès hal-04559833v1

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
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

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

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