André Severo Pereira Gomes

143
Documents
Current affiliation
  • Physico-Chimie Moléculaire Théorique (PCMT)

Presentation

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

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Publications

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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⟩
Journal articles hal-04690060 v1
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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⟩
Journal articles hal-04431912 v1

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⟩
Journal articles hal-04172087 v1
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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⟩
Journal articles hal-03990050 v1
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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⟩
Journal articles hal-03849357 v1

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, In press, ⟨10.1080/00268976.2023.2246592⟩
Journal articles hal-04153441 v1
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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⟩
Journal articles hal-04017334 v1
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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⟩
Journal articles hal-04208348 v1
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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⟩
Journal articles hal-03553785 v1
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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⟩
Journal articles hal-03452703 v1
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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 et al.
Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩
Journal articles hal-03847721 v1
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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
The Journal of Chemical Physics, 2022, 157, pp.074313. ⟨10.1063/5.0092620⟩
Journal articles hal-03618206 v2
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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⟩
Journal articles hal-03500186 v2
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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 et al.
Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩
Journal articles hal-03666897 v1
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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⟩
Journal articles hal-03768879 v3
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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 et al.
Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Journal articles hal-03170615 v1
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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⟩
Journal articles hal-03011292 v1
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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 et al.
L'Actualité Chimique, 2021, 460-461, pp.42-47
Journal articles hal-03172988 v1
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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⟩
Journal articles hal-03321438 v1
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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 et al.
The Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal articles hal-02481706 v2
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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 et al.
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5695-5711. ⟨10.1021/acs.jctc.0c00603⟩
Journal articles hal-02864878 v1
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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⟩
Journal articles hal-02413336 v1
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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⟩
Journal articles hal-02151801 v1
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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⟩
Journal articles hal-01892182 v1
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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⟩
Journal articles hal-02263579 v1
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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⟩
Journal articles hal-01913278 v1
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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⟩
Journal articles hal-01863470 v1

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⟩
Journal articles hal-01442808 v1

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⟩
Journal articles hal-01435717 v1

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⟩
Journal articles hal-01294362 v1

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⟩
Journal articles hal-01153142 v1
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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⟩
Journal articles in2p3-01123856 v1

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⟩
Journal articles hal-01211303 v1

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⟩
Journal articles hal-01077517 v1

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⟩
Journal articles hal-00873298 v1

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⟩
Journal articles hal-00873300 v1
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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⟩
Journal articles hal-00787138 v1

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⟩
Journal articles hal-00820865 v1

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⟩
Journal articles hal-00820866 v1
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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⟩
Journal articles hal-00787143 v1

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⟩
Journal articles hal-00820863 v1
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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⟩
Journal articles hal-00760960 v1

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⟩
Journal articles hal-00820852 v1

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⟩
Journal articles istex hal-00760991 v1
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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⟩
Journal articles hal-00760969 v1

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⟩
Journal articles istex hal-00820854 v1

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⟩
Journal articles hal-00410184 v1

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⟩
Journal articles istex hal-00820870 v1

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⟩
Journal articles hal-00820880 v1

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⟩
Journal articles istex hal-00820883 v1

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⟩
Journal articles hal-00820872 v1

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⟩
Journal articles istex hal-00820881 v1

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⟩
Journal articles istex hal-00820873 v1

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⟩
Journal articles istex hal-00820885 v1

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⟩
Journal articles hal-00820887 v1

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⟩
Journal articles istex hal-00820886 v1

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
Conference papers hal-05000861 v1

Probing the electronic structure of uranyl complexes: a combined X-ray spectroscopic and quantum chemical approach

Wilken Aldair Misael , Juliane März , Elena F. Bazarkina , Kristina Kvashnina , Lucia Amidani 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
Conference papers hal-04949430 v1

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
Conference papers hal-04622626 v1

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
Conference papers hal-04559833 v1

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
Conference papers hal-04403977 v1

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
Conference papers hal-04663550 v1

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
Conference papers hal-04704217 v1

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
Conference papers hal-04768655 v1

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
Conference papers hal-04740854 v1

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
Conference papers hal-04085802 v1

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
Conference papers hal-04112889 v1

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
Conference papers hal-03522802 v1

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
Conference papers hal-03741752 v1

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
Conference papers hal-03466080 v1

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
Conference papers hal-03715129 v1

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
Conference papers hal-03817321 v1

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
Conference papers hal-03630522 v1

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
Conference papers hal-03630579 v1

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
Conference papers hal-03701489 v1

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
Conference papers hal-03695090 v1

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
Conference papers hal-03906568 v1

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
Conference papers hal-03630584 v1

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
Conference papers hal-03181505 v1

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
Conference papers hal-03517887 v1

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
Conference papers hal-03452699 v1

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
Conference papers hal-03249735 v1

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
Conference papers hal-03132192 v1

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
Conference papers hal-02964828 v1

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
Conference papers hal-02983707 v1

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
Conference papers hal-02434413 v1

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
Conference papers hal-03003208 v1

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
Conference papers hal-02459463 v1

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
Conference papers hal-02486854 v1

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
Conference papers hal-01980637 v1

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
Conference papers hal-02157296 v1

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
Conference papers hal-02166496 v1

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
Conference papers hal-02020843 v1

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
Conference papers hal-02305367 v1

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
Conference papers hal-01790488 v1

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
Conference papers hal-03315753 v1

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
Conference papers hal-01790489 v1

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
Conference papers hal-02961202 v1

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
Conference papers hal-01802451 v1

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
Conference papers hal-01811499 v1

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
Conference papers hal-01922642 v1

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
Conference papers hal-02961175 v1

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
Conference papers hal-01525288 v1

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
Conference papers hal-01546526 v1

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
Conference papers hal-01536232 v1

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
Conference papers hal-01580807 v1

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
Conference papers hal-01472513 v1

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
Conference papers hal-01471228 v1

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
Conference papers hal-01472515 v1

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
Conference papers hal-01325793 v1

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
Conference papers hal-01325787 v1

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
Conference papers hal-01265055 v1

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
Conference papers hal-01218767 v1

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
Conference papers hal-02961018 v1

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
Conference poster hal-03906582 v1

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
Conference poster hal-03741701 v1

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
Conference poster hal-03826007 v1

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
Conference poster hal-03817330 v1
Image document

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
Conference poster hal-03341123 v1

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
Conference poster hal-02477404 v1

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
Conference poster hal-02477385 v1

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
Conference poster hal-03010080 v1

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
Conference poster hal-01536234 v1

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
Conference poster hal-01546523 v1

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
Conference poster hal-01494185 v1

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
Conference poster hal-01391147 v1

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
Conference poster hal-01352696 v1

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
Conference poster in2p3-01154147 v1

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
Conference poster hal-01265136 v1

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
Conference poster hal-01653983 v1

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
Conference poster hal-01265142 v1

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
Conference poster hal-01273525 v1

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
Conference poster hal-01077537 v1

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
Conference poster hal-01653974 v1

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
Conference poster hal-01273509 v1

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
Conference poster hal-01273512 v1

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
Conference poster hal-01273504 v1

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
Conference poster hal-01273515 v1

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⟩
Book sections hal-04006238 v1

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⟩
Book sections hal-01218658 v1