André Severo Pereira Gomes

33 %
Libre accès
181
Documents
Affiliation actuelle
  • Physico-Chimie Moléculaire Théorique (PCMT)

Présentation


Publications

104
69
40
13
4
3
1
1
82
59
21
19
17
13
13
11
10
10
9
9
8
8
8
7
7
7
6
6
6
6
5
5
5
5
5
5
4
4
4
4
4
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

Publications

Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides

Matteo de Santis , Edoardo Mosconi , Leonardo Pacifici , Valérie Vallet , André Severo Pereira Gomes et al.

Journal of Chemical Theory and Computation, 2026, 22 (5), pp.2282-2298. ⟨10.1021/acs.jctc.5c01980⟩

Article dans une revue hal-05528131v1

Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry

Wilken Aldair Misael , Lucia Amidani , Juliane März , Elena F. Bazarkina , Kristina O. Kvashnina et al.

Inorganic Chemistry, 2025, 64 (45), pp.22487-22502. ⟨10.1021/acs.inorgchem.5c04245⟩

Article dans une revue hal-05027528v1
Deposit thumbnail

A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory

Xiang Yuan , Loïc Halbert , Lucas Visscher , André Severo Pereira Gomes

Journal of Physical Chemistry A, 2025, 129 (50), pp.11695. ⟨10.1021/acs.jpca.5c04475⟩

Article dans une revue hal-05137563v2

Reactions of Np(VI) and Pu(VI) with Phenanthroline Result in Bending the [Np<sup>(VI)</sup>O<sub>2</sub>]<sup>2+</sup> Unit and a Reduced Pu(V) Species

Emily R. Mikeska , David D. Schnaars , Richard E. Wilson , André Severo Pereira Gomes , Valérie Vallet

Journal of the American Chemical Society, 2025, 147 (38), pp.34849-34861. ⟨10.1021/jacs.5c10795⟩

Article dans une revue hal-05130562v1

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 et al.

Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. ⟨10.1021/acs.jctc.3c00812⟩

Article dans une revue hal-04172087v1
Deposit thumbnail

Is the protactinium(V) mono-oxo bond weaker than what we thought?

Tamara Shaaban , Hanna Oher , Jean Aupiais , Julie Champion , André Severo Pereira Gomes et al.

Chemical Communications, 2024, 60, pp.14376-14379. ⟨10.1039/D4CC04522J⟩

Article dans une revue hal-04690060v1
Deposit thumbnail

Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

Kevin Focke , Matteo de Santis , Mario Wolter , Jessica Martinez B , Valérie Vallet et al.

The Journal of Chemical Physics, 2024, 160 (16), pp.162503. ⟨10.1063/5.0201701⟩

Article dans une revue hal-04431912v1
Deposit thumbnail

Core Excitations of Uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> 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
Deposit thumbnail

Theoretical study of the I<sup>+</sup> + I<sup>-</sup> 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
Deposit thumbnail

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, 2023, 123 (5–6), pp.e2246592. ⟨10.1080/00268976.2023.2246592⟩

Article dans une revue hal-04153441v1
Deposit thumbnail

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
Deposit thumbnail

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Xiang Yuan , André Severo Pereira Gomes

The Journal of Chemical Physics, 2022, 157, pp.074313. ⟨10.1063/5.0092620⟩

Article dans une revue hal-03618206v2
Deposit thumbnail

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
Deposit thumbnail

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 et al.

Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩

Article dans une revue hal-03847721v1
Deposit thumbnail

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
Deposit thumbnail

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 et al.

Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩

Article dans une revue hal-03666897v1
Deposit thumbnail

Final-state-resolved mutual neutralization in I+ - I− collisions

Mathias Poline , Xiang Yuan , Sylvain Badin , Mingchao Ji , Stefan Rosén et al.

Physical Review A, 2022, ⟨10.1103/PhysRevA.106.012812⟩

Article dans une revue hal-03768879v3
Deposit thumbnail

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Xiang Yuan , Lucas Visscher , André Severo Pereira Gomes

The Journal of Chemical Physics, 2022, 156, pp.224108. ⟨10.1063/5.0087243⟩

Article dans une revue hal-03553785v1
Deposit thumbnail

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 et al.

Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩

Article dans une revue hal-03170615v1
Deposit thumbnail

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
Deposit thumbnail

La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont et al.

L'Actualité Chimique, 2021, 460-461, pp.42-47

Article dans une revue hal-03172988v1
Deposit thumbnail

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
Deposit thumbnail

The DIRAC code for relativistic molecular calculations

Trond Saue , Radovan Bast , André Severo Pereira Gomes , Hans Jørgen Aagaard Jensen , Lucas Visscher et al.

The Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩

Article dans une revue hal-02481706v2
Deposit thumbnail

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 et al.

Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5695-5711. ⟨10.1021/acs.jctc.0c00603⟩

Article dans une revue hal-02864878v1
Deposit thumbnail

Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2-</sup>) 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
Deposit thumbnail

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
Deposit thumbnail

Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water

André Severo Pereira Gomes , Johannes Tölle , Andre Severo , Pereira Gomes , Pablo Ramos et al.

International Journal of Quantum Chemistry, 2019, 119 (1), pp.e25801. ⟨10.1002/qua.25801⟩

Article dans une revue hal-01892182v1
Deposit thumbnail

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
Deposit thumbnail

Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states

Avijit Shee , Trond Saue , Lucas Visscher , André Severo Pereira Gomes

The Journal of Chemical Physics, 2018, 149, pp.174113. ⟨10.1063/1.5053846⟩

Article dans une revue hal-01863470v1
Deposit thumbnail

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory

Yassine Bouchafra , Avijit Shee , Florent Réal , Valérie Vallet , André Severo Pereira Gomes

Physical Review Letters, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩

Article dans une revue hal-01913278v1

On the Multi-Reference Nature of Plutonium Oxides: PuO<sub>2</sub><sup>2+</sup>, PuO<sub>2</sub>, PuO<sub>3</sub> and PuO<sub>2</sub>(OH)<sub>2</sub>

Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes et al.

Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩

Article dans une revue hal-01435717v1

On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework

Malgorzata Olejniczak , Radovan Bast , Andre Severo Pereira Gomes

Physical Chemistry Chemical Physics, 2017, 19, pp.8400-8415. ⟨10.1039/C6CP08561J⟩

Article dans une revue hal-01442808v1

Structural, dynamical, and transport properties of the hydrated halides: How do At<sup>-</sup> bulk properties compare with those of the other halides, from F<sup>-</sup> to I<sup>-</sup>?

Florent Réal , Andre Severo Pereira Gomes , Yansel Omar Guerrero Martínez , Nicolas Galland , Valérie Vallet et al.

The Journal of Chemical Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩

Article dans une revue hal-01294362v1
Deposit thumbnail

Effective bond orders from two-step spin-orbit coupling approaches: The I<sub>2</sub>, At<sub>2</sub> , IO<sup>+</sup>, and AtO<sup>+</sup> case studies

Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon et al.

The Journal of Chemical Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩

Article dans une revue in2p3-01123856v1

Theoretical study on ThF+, a prospective system in search of time-reversal violation

Malika Denis , Morten S Nørby , Hans Jørgen Aa Jensen , Andre Severo Pereira Gomes , Malaya K Nayak et al.

New Journal of Physics, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩

Article dans une revue hal-01153142v1

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

Paweł Tecmer , André Severo Pereira Gomes , Stefan Knecht , Lucas Visscher

The Journal of Chemical Physics, 2014, 141 (4), ⟨10.1063/1.4891801⟩

Article dans une revue hal-01211303v1

Electronic structure investigation of the evanescent AtO<sup>+</sup> ion

Andre Severo Pereira Gomes , Florent Réal , Renzo Cimiraglia , Valérie Vallet , Celestino Angeli et al.

Physical Chemistry Chemical Physics, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩

Article dans une revue hal-01077517v1

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.

Andre Severo Pereira Gomes , Christoph R Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

Physical Chemistry Chemical Physics, 2013, 15 (36), pp.15153-62. ⟨10.1039/c3cp52090k⟩

Article dans une revue hal-00873298v1

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory.

Sebastian Höfener , Andre Severo Pereira Gomes , Lucas Visscher

The Journal of Chemical Physics, 2013, 139 (10), pp.104106. ⟨10.1063/1.4820488⟩

Article dans une revue hal-00873300v1
Deposit thumbnail

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

Sebastian Höfener , Andre Severo Pereira Gomes , Lucas Visscher

The Journal of Chemical Physics, 2012, 136 (4), pp.044104. ⟨10.1063/1.3675845⟩

Article dans une revue hal-00787138v1

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

Paweł Tecmer , Henk van Lingen , André Severo Pereira Gomes , Lucas Visscher

The Journal of Chemical Physics, 2012, 137, pp.084308. ⟨10.1063/1.4742765⟩

Article dans une revue hal-00820866v1

Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems

André Severo Pereira Gomes , Christoph R. Jacob

Annual Reports Section C: Physical Chemistry, 2012, 108, pp.222. ⟨10.1039/C2PC90007F⟩

Article dans une revue hal-00820865v1

PyADF -- A scripting framework for multiscale quantum chemistry

Christoph R. Jacob , S. Maya Beyhan , Rosa E. Bulo , André Severo Pereira Gomes , Andreas W. Götz et al.

Journal of Computational Chemistry, 2011, 32, pp.2328. ⟨10.1002/jcc.21810⟩

Article dans une revue hal-00820863v1
Deposit thumbnail

Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.

Paweł Tecmer , Andre Severo Pereira Gomes , Ulf Ekström , Lucas Visscher

Physical Chemistry Chemical Physics, 2011, 13 (13), pp.6249-59. ⟨10.1039/c0cp02534h⟩

Article dans une revue hal-00787143v1
Deposit thumbnail

Analysis of parity violation in chiral molecules.

Radovan Bast , Anton Koers , André Severo Pereira Gomes , Miroslav Iliaš , Lucas Visscher et al.

Physical Chemistry Chemical Physics, 2011, 13 (3), pp.864-876. ⟨10.1039/c0cp01483d⟩

Article dans une revue hal-00760960v1

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.

Frederic de Montigny , Radovan Bast , Andre Severo Pereira Gomes , Guillaume Pilet , Nicolas Vanthuyne et al.

Physical Chemistry Chemical Physics, 2010, 12 (31), pp.8792-803. ⟨10.1039/b925050f⟩

Article dans une revue istex hal-00760991v1
Deposit thumbnail

The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.

Andre Severo Pereira Gomes , Lucas Visscher , Hélène Bolvin , Trond Saue , Stefan Knecht et al.

The Journal of Chemical Physics, 2010, 133 (6), pp.064305. ⟨10.1063/1.3474571⟩

Article dans une revue hal-00760969v1

Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.

Kenneth G. Dyall , André Severo Pereira Gomes

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 125, pp.97. ⟨10.1007/s00214-009-0717-7⟩

Article dans une revue istex hal-00820854v1

Relativistic double-zeta, triple-zeta end quadruple zeta basis sets for the lanthanide elements La-Lu

André Severo Pereira Gomes , Kenneth G. Dyall , Lucas Visscher

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 127, pp.369. ⟨10.1007/s00214-009-0725-7⟩

Article dans une revue hal-00820852v1

Benchmarking Electronic Structure Calculations on the Bare UO<sub>2</sub><sup>2+</sup> ion: How Different are Single and Multireference Electron Correlation Methods?

Florent Réal , Andre Severo Pereira Gomes , Lucas Visscher , Valérie Vallet , Ephraim Eliav

Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩

Article dans une revue hal-00410184v1

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

André Severo Pereira Gomes , C.R. Jacob , Lucas Visscher

Physical Chemistry Chemical Physics, 2008, 10, pp.5353. ⟨10.1039/b805739g⟩

Article dans une revue istex hal-00820870v1

Polynomial expansion of basis sets: Alternatives to fully optimized exponents

André Severo Pereira Gomes , Rogerio Custodio

Journal of Molecular Structure: THEOCHEM, 2006, 760, pp.39. ⟨10.1016/j.theochem.2005.11.002⟩

Article dans une revue istex hal-00820883v1

A Framework for Execution of Computational Chemistry Codes in Grid Environments

André Severo Pereira Gomes , Andre Merzky , Lucas Visscher

Lecture Notes in Computer Science, 2006, 3993, pp.97. ⟨10.1007/11758532_15⟩

Article dans une revue hal-00820880v1

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+

Ivan Infante , André Severo Pereira Gomes , Lucas Visscher

The Journal of Chemical Physics, 2006, 125, pp.074301. ⟨10.1063/1.2244564⟩

Article dans une revue hal-00820872v1

Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe

André Severo Pereira Gomes , Rogerio Custodio , Lucas Visscher

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2006, 115, pp.398. ⟨10.1007/s00214-006-0120-6⟩

Article dans une revue istex hal-00820881v1

Analysis of the segmented contraction of basis functions using density matrix theory

Rogerio Custodio , André Severo Pereira Gomes , Fabricio R. Sensato , Julio Murilo dos Santos Trevas

Journal of Computational Chemistry, 2006, 27 (15), pp.1822. ⟨10.1002/jcc.20514⟩

Article dans une revue istex hal-00820873v1

The influence of core correlation on the spectroscopic constants of HAt

André Severo Pereira Gomes , Lucas Visscher

Chemical Physics Letters, 2004, 760, pp.1. ⟨10.1016/j.cplett.2004.09.132⟩

Article dans une revue istex hal-00820885v1

Exact Gaussian expansions of Slater-type atomic orbitals

André Severo Pereira Gomes , Rogerio Custodio

Journal of Computational Chemistry, 2002, 23, pp.1007. ⟨10.1002/jcc.10090⟩

Article dans une revue istex hal-00820886v1

TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS.

André Severo Pereira Gomes , Pedro A. M. Vazquez , Lucimara R. Martins

Química Nova, 2002, 25, pp.465. ⟨10.1590/S0100-40422002000300020⟩

Article dans une revue hal-00820887v1

Electronic Structure of Protactinium(V) and Uranyl Complexes from High-Resolution X-ray Spectroscopy and Relativistic Theory

Valérie Vallet , Tamara Shaaban , Robert Polly , Florent Réal , André Severo Pereira Gomes et al.

12th International Conference on f-Elements (ICfE-12), Department of Chemistry, The University of Manchester, Sep 2026, Manchester, United Kingdom

Communication dans un congrès hal-05538014v1

Predictive X-ray spectroscopy of actinide complexes: from HERFD-XANES to RIXS maps via relativistic quantum chemistry

Valérie Vallet , Tamara Shaaban , Robert Polly , Florent Réal , André Severo Pereira Gomes et al.

3rd International Workshop on Theory Frontiers in Actinide Science: Chemistry & Materials, Los Alamos National Laboratory (LANL) – Center for Nonlinear Studies, Mar 2026, Seattle, United States

Communication dans un congrès hal-05537974v1

Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: Volatility, 5f/6d Orbital Contributions, and Spectral Signatures

Valérie Vallet , André Severo Pereira Gomes , Florent Réal

RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France

Communication dans un congrès hal-05218012v1

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.

Journées de l’association CenTRA, Jun 2025, Lille, France

Communication dans un congrès hal-05090795v1

Core excitations in linear and bent uranyl complexes

André Severo Pereira Gomes , Wilken Aldair Misael , Valérie Vallet

Journées de l’association CenTRA, Jun 2025, Lille, France

Communication dans un congrès hal-05107215v1

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

Communication dans un congrès hal-05000861v1

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.

RCP2025 : Rencontres de Chimie Physique 2025, Sep 2025, Aussois, France

Communication dans un congrès hal-05090797v1

Coupled cluster molecular response properties for heavy element systems

André Severo Pereira Gomes , Loïc Halbert , Xiang Yuan

Interdisciplinarity conference on many-body theory - Third general congress of the NBODY research network, Jun 2025, Nancy, France

Communication dans un congrès hal-05243469v1

Unveiling Actinide Electronic Structure with HERFD-XANES and Quantum Chemistry: From Uranyl to Protactinium Complexes

Valérie Vallet , Florent Réal , André Severo Pereira Gomes , Tamara Shaaban , Wilken Aldair Misael 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

Communication dans un congrès hal-04949430v1

Coupled cluster molecular response properties for heavy element systems

Xiang Yuan , Maxime Le , Loïc Halbert , André Severo Pereira Gomes

27th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXVII), Jul 2025, Paris, France

Communication dans un congrès hal-05243473v1

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

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

Communication dans un congrès hal-04704217v1

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

Communication dans un congrès hal-04768655v1

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

Communication dans un congrès hal-04663550v1

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

Communication dans un congrès hal-04740854v1

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

Communication dans un congrès hal-04622626v1

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

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

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

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 et al.

iCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom

Communication dans un congrès hal-03741752v1

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

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

Communication dans un congrès hal-03715129v1

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

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

Communication dans un congrès hal-03630522v1

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

Communication dans un congrès hal-03701489v1

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

Communication dans un congrès hal-03695090v1

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 et al.

Actinide revisited 2022, Sep 2022, Dresden, Germany

Communication dans un congrès hal-03630584v1

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

Communication dans un congrès hal-03522802v1

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

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 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

Communication dans un congrès hal-03249735v1

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

Communication dans un congrès hal-03132192v1

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

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

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

Communication dans un congrès hal-02964828v1

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

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

Communication dans un congrès hal-03003208v1

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

Communication dans un congrès hal-02459463v1

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

Communication dans un congrès hal-02157296v1

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

Communication dans un congrès hal-02166496v1

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

Communication dans un congrès hal-02020843v1

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

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

Communication dans un congrès hal-02486854v1

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

Communication dans un congrès hal-01980637v1

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

Communication dans un congrès hal-02961202v1

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

Communication dans un congrès hal-01802451v1

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

Communication dans un congrès hal-01790489v1

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

Communication dans un congrès hal-03315753v1

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

Communication dans un congrès hal-01811499v1

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

Communication dans un congrès hal-01922642v1

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

Communication dans un congrès hal-01790488v1

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

Communication dans un congrès hal-01525288v1

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

Communication dans un congrès hal-01546526v1

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

Communication dans un congrès hal-02961175v1

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

Communication dans un congrès hal-01536232v1

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

Communication dans un congrès hal-01580807v1

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

Communication dans un congrès hal-01471228v1

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

Communication dans un congrès hal-01472513v1

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

Communication dans un congrès hal-01325793v1

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

Communication dans un congrès hal-01472515v1

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

Communication dans un congrès hal-01325787v1

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

Communication dans un congrès hal-01265055v1

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

Communication dans un congrès hal-01218767v1

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

Communication dans un congrès hal-02961018v1

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

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

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

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
Deposit thumbnail

Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case

Wilken Aldair Misael , André Severo Pereira Gomes

57th Symposium on Theoretical Chemistry - Universität Würzburg, Sep 2021, Würzburg, Germany

Poster de conférence hal-03341123v1

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

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

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

La méthode equation of motion coupled cluster relativiste à 4 composantes pour la détermination d’énergies et propriétés de premier ordre pour les états excités et ionisés : mise en œuvre et premières applications

Andre Severo Pereira Gomes

JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. , 2017

Poster de conférence hal-01536234v1

Probing the unusual &pi;-arene coordination of An-alkyl complexes (An = U, Th)

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , Paul W. Ayers , Valérie Vallet et al.

REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. , 2017

Poster de conférence hal-01546523v1

Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet

International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. , 2017

Poster de conférence hal-01494185v1

Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides

Florent Réal , Sophie Kervazo , François Virot , Andre Severo Pereira Gomes , Valérie Vallet

Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. , 2016

Poster de conférence hal-01391147v1

Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides

Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot , Małgorzata Olejniczak et al.

ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. , 2016

Poster de conférence hal-01352696v1

Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework

Małgorzata Olejniczak , Andre Severo Pereira Gomes , Radovan Bast

16th International Conference on Density Functional Theory and its Applications, Aug 2015, Debrecen, Hungary. , 2015

Poster de conférence hal-01265136v1

Effective bond orders from spin-orbit configuration interaction approaches

Rémi Maurice , Florent Réal , André Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon et al.

New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China

Poster de conférence in2p3-01154147v1

Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase

Andre Severo Pereira Gomes , Florent Réal , Valérie Vallet , Nicolas Galland , Celestino Angeli et al.

11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. , 2014

Poster de conférence hal-01653983v1

Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes

Małgorzata Olejniczak , François Virot , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet

46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. , 2014

Poster de conférence hal-01265142v1

Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory

Sebastian Höfener , Andre Severo Pereira Gomes , Lucas Visscher

7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013

Poster de conférence hal-01273525v1

Electronic structure investigation of the evanescent AtO<sup>+</sup> ion

Andre Severo Pereira Gomes , Florent Réal , Nicolas Galland , Valérie Vallet

7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013

Poster de conférence hal-01077537v1

Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding

Andre Severo Pereira Gomes , Christoph R. Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013

Poster de conférence hal-01653974v1

Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding

Andre Severo Pereira Gomes , Christoph R. Jacob , Florent Réal , Lucas Visscher , Valérie Vallet

48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. , 2012

Poster de conférence hal-01273509v1

Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory

Sebastian Höfener , Andre Severo Pereira Gomes , Lucas Visscher

48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. , 2012

Poster de conférence hal-01273512v1

Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-)

Julie Champion , M. Le Ferrec , Gilles F Montavon , Florent Réal , Tarah Ayed et al.

Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. , 2012

Poster de conférence hal-01273504v1

Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory

Sebastian Höfener , Andre Severo Pereira Gomes , Lucas Visscher

14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. , 2012

Poster de conférence hal-01273515v1

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

Applied Computational Actinide Chemistry

Andre Severo Pereira Gomes , Florent Réal , Bernd Schimmelpfennig , Ulf Wahlgren , Valérie Vallet

Michael 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-01218658v1

Dataset: 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

Dataset 10.5281/zenodo.5729960

Dataset: Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic strucure calculations

Xiang Yuan , André Severo Pereira Gomes

Dataset 10.5281/zenodo.6376250

Investigating solvent effects on the magnetic properties of molybdate ions (MoO₄2−) with relativistic embedding

Lo c Halbert , Małgorzata Olejniczak , Valérie Vallet , André Severo Pereira Gomes

Dataset 10.22541/au.157652426.68597601

Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations

Richard Asamoah Opoku , Céline Toubin , André Severo Pereira Gomes

Dataset 10.5281/zenodo.5729761

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

Loïc Halbert , André Severo Pereira Gomes

Dataset 10.5281/zenodo.8094645

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

Yassine , Avijit Shee , Florent Réal , Valérie Vallet , André Severo Pereira Gomes

Dataset 10.5281/zenodo.1477004

Accurate Predictions of Volatile Plutonium Thermodynamic Properties: Dataset

Sophie Kervazo , Florent Réal , François Virot , André Severo Pereira Gomes , Valérie Vallet

Dataset 10.5281/zenodo.3380352

Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Dataset

Avijit Shee , Trond Saue , Lucas Visscher , André Severo Pereira Gomes

Dataset 10.5281/zenodo.1320320

Dataset: Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations

Johann Valentin Pototschnig , Kenneth G. Dyall , Lucas Visscher , André Severo Pereira Gomes

Dataset 10.5281/zenodo.5121372

Data related to "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 et al.

Dataset 10.5281/zenodo.6343894

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

Małgorzata Olejniczak , André Severo Pereira Gomes , Julien Tierny

Dataset 10.5281/zenodo.3358787

Dataset: 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

Dataset 10.5281/zenodo.8341323

Dataset: Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding

Jessica A. Martinez B. , Matteo De Santis , Michele Pavanello , Valérie Vallet , André Severo Pereira Gomes

Dataset 10.5281/zenodo.10570082

Dataset: Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding

Jessica A. Martinez B. , Matteo De Santis , Michele Pavanello , Valérie Vallet , André Severo Pereira Gomes

Dataset 10.5281/zenodo.10570083

Dataset: Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Xiang Yuan , Lucas Visscher , André Severo Pereira Gomes

Dataset 10.5281/zenodo.5939521

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

Loïc Halbert , Marta L. Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes

Dataset 10.5281/zenodo.4116367

Dataset: 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 , Αναστάσιος Παπαδόπουλος , Sonia Coriani et al.

Dataset 10.5281/zenodo.8136133

Data related to "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 et al.

Dataset 10.5281/zenodo.6343893

Dataset: Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations

Wilken Aldair Misael , André Severo Pereira Gomes

Dataset 10.5281/zenodo.7632749

Dataset: Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

Johann Valentin Pototschnig , Anastasios Papadopoulos , Dmitry I. Lyakh , Michal Repiský , Loïc Halbert et al.

Dataset 10.5281/zenodo.4589358

Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations

Opoku Richard Asamoah , Toubin Céline , André Severo Pereira Gomes

Dataset 10.5281/zenodo.5729760

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

Loïc Halbert , Marta L. Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes

Dataset 10.5281/zenodo.4642458

Actinyl chlorides in a crystal environment : embedding models based on frozen density embedding

André Severo Pereira Gomes

Dataset 10.5281/zenodo.4726919

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

Loïc Halbert , Marta L. Vidal , Avijit Shee , Sonia Coriani , André Severo Pereira Gomes

Dataset 10.5281/zenodo.4118190

On The Calculation Of Second-Order Magnetic Properties Using Subsystem Approaches In The Relativistic Framework - Accompanying Figures

Małgorzata Olejniczak , Radovan Bast , André Severo Pereira Gomes

Dataset 10.5281/zenodo.179667