André Severo Pereira Gomes

137

Documents

Current affiliations

404926

Researcher identifiers

andre-severo-pereira-gomes
ResearcherId : E-1694-2012
0000-0002-5437-2251
Google Scholar : https://scholar.google.com/citations?user=OzTK7E4AAAAJ
IdRef : 200488236
ResearcherId : http://www.researcherid.com/rid/E-1694-2012
Arxiv : severopereiragomes_a_1

Presentation

Publications

	Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages Kevin Focke , Matteo de Santis , Mario Wolter , Jessica Martinez B , Valérie Vallet The Journal of Chemical Physics, 2024, 160 (16), pp.162503. ⟨10.1063/5.0201701⟩ Journal articles hal-04431912v1
	Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures Xiang Yuan , Loïc Halbert , Johann Valentin Pototschnig , Anastasios Papadopoulos , Sonia Coriani Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. ⟨10.1021/acs.jctc.3c00812⟩ Journal articles hal-04172087v1
	The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems Loïc Halbert , André Severo Pereira Gomes Molecular Physics, inPress, ⟨10.1080/00268976.2023.2246592⟩ Journal articles hal-04153441v1
	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-04208348v1
	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-04017334v1
	Theoretical study of the I⁺ + I^- mutual neutralization reaction Sylvain Badin , Xiang Yuan , Pierre-Louis Bourgeois , André Severo Pereira Gomes , Nicolas Sisourat Physical Review A, 2023, 107, pp.022808. ⟨10.1103/PhysRevA.107.022808⟩ Journal articles hal-03849357v1
	Core Excitations of Uranyl in Cs₂UO₂Cl₄ from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations Wilken Aldair Misael , André Severo Pereira Gomes Inorganic Chemistry, 2023, 62, pp.11589-11601. ⟨10.1021/acs.inorgchem.3c01302⟩ Journal articles hal-03990050v1
	Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques Matteo de Santis , Diego Sorbelli , Valérie Vallet , André Severo Pereira Gomes , Loriano Storchi Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. ⟨10.1021/acs.jctc.2c00499⟩ Journal articles hal-03666897v1
	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-03553785v1
	Final-state-resolved mutual neutralization in I+ - I− collisions Mathias Poline , Xiang Yuan , Sylvain Badin , Mingchao Ji , Stefan Rosén Physical Review A, 2022, ⟨10.1103/PhysRevA.106.012812⟩ Journal articles hal-03768879v3
	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-03452703v1
	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-03618206v2
	Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity Nicholas Andreychuk , Balamurugan Vidjayacoumar , Jeffrey Price , Sophie Kervazo , Craig Peeples Chemical Science, 2022, 13, pp.13748-13763. ⟨10.1039/D2SC04302E⟩ Journal articles hal-03847721v1
	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-03500186v2
	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-03321438v1
	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-03011292v1
	La radiochimie théorique comme composante essentielle de la radiochimie moléculaire Rémi Maurice , Eléonor Acher , Nicolas Galland , André Severo Pereira Gomes , Dominique Guillaumont L'Actualité Chimique, 2021, 460-461, pp.42-47 Journal articles hal-03172988v1
	Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures Johann V. Pototschnig , Anastasios Papadopoulos , Dmitry I. Lyakh , Michal Repisky , Loïc Halbert Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩ Journal articles hal-03170615v1
	Investigating solvent effects on the magnetic properties of molybdate ions (MoO₄^2-) 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-02413336v1
	Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions Matteo de Santis , Leonardo Belpassi , Christoph R. Jacob , André Severo Pereira Gomes , Francesco Tarantelli Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5695-5711. ⟨10.1021/acs.jctc.0c00603⟩ Journal articles hal-02864878v1
	The DIRAC code for relativistic molecular calculations Trond Saue , Radovan Bast , André Severo Pereira Gomes , Hans Jørgen Aagaard Jensen , Lucas Visscher The Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩ Journal articles hal-02481706v2
	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-02151801v1
	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 International Journal of Quantum Chemistry, 2019, 119 (1), pp.e25801. ⟨10.1002/qua.25801⟩ Journal articles hal-01892182v1
	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-02263579v1
	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-01913278v1
	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-01863470v1
	On the Multi-Reference Nature of Plutonium Oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂ Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩ Journal articles 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⟩ Journal articles hal-01442808v1
	Structural, dynamical, and transport properties of the hydrated halides: How do At^- bulk properties compare with those of the other halides, from F^- to I^-? Florent Réal , Andre Severo Pereira Gomes , Yansel Omar Guerrero Martínez , Nicolas Galland , Valérie Vallet The Journal of Chemical Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩ Journal articles hal-01294362v1
	Effective bond orders from two-step spin-orbit coupling approaches: The I₂, At₂ , IO⁺, and AtO⁺ case studies Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon The Journal of Chemical Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩ Journal articles 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 New Journal of Physics, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩ Journal articles hal-01153142v1
	Electronic structure investigation of the evanescent AtO⁺ ion Andre Severo Pereira Gomes , Florent Réal , Renzo Cimiraglia , Valérie Vallet , Celestino Angeli Physical Chemistry Chemical Physics, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩ Journal articles hal-01077517v1
	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-01211303v1
	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-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⟩ Journal articles hal-00873300v1
	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-00820865v1
	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-00820866v1
	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-00787138v1
	Analysis of parity violation in chiral molecules. Radovan Bast , Anton Koers , André Severo Pereira Gomes , Miroslav Iliaš , Lucas Visscher Physical Chemistry Chemical Physics, 2011, 13 (3), pp.864-876. ⟨10.1039/c0cp01483d⟩ Journal articles hal-00760960v1
	PyADF -- A scripting framework for multiscale quantum chemistry Christoph R. Jacob , S. Maya Beyhan , Rosa E. Bulo , André Severo Pereira Gomes , Andreas W. Götz Journal of Computational Chemistry, 2011, 32, pp.2328. ⟨10.1002/jcc.21810⟩ Journal articles hal-00820863v1
	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-00787143v1
	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-00820852v1
	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 hal-00820854v1
	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 The Journal of Chemical Physics, 2010, 133 (6), pp.064305. ⟨10.1063/1.3474571⟩ Journal articles hal-00760969v1
	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 Physical Chemistry Chemical Physics, 2010, 12 (31), pp.8792-803. ⟨10.1039/b925050f⟩ Journal articles hal-00760991v1
	Benchmarking Electronic Structure Calculations on the Bare UO₂²⁺ 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-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⟩ Journal articles hal-00820870v1
	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 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⟩ Journal articles hal-00820873v1
	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 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⟩ Journal articles 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⟩ Journal articles hal-00820872v1
	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 hal-00820885v1
	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-00820887v1
	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 hal-00820886v1

	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-04559833v1
	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-04622626v1
	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-04403977v1
	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-04663550v1
	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-04112889v1
	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-04085802v1
	Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes Journées plénières 2022 du GDR EMIE, Jun 2022, Dunkerque, France Conference papers hal-03695090v1
	Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes ATAS-AnXAS Workshop, Oct 2022, Grenoble, France Conference papers hal-03701489v1
	Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes 29th Rare Earth Research Conference (RERC29), Jun 2022, Philadelphia, United States Conference papers hal-03630579v1
	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-03522802v1
	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-03906568v1
	Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method Valérie Vallet , Hanna Oher , Florent Réal , Thomas Vercouter , André Severo Pereira Gomes Actinide revisited 2022, Sep 2022, Dresden, Germany Conference papers hal-03630584v1
	Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensity Antoine Roose , Richard Asamoah Opoku , Anthony Boucly , Huanyu Yang , Lucia Lezzi iCACGP-IGAC joint International Atmospheric Chemistry conference, Sep 2022, Manchester, United Kingdom Conference papers hal-03741752v1
	Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species Florent Réal , Valérie Vallet , André Severo Pereira Gomes , Sophie Kervazo , Mohamad Saab Plutonium Futures: The Science 2022, Sep 2022, Avignon, France Conference papers hal-03630522v1
	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-03817321v1
	Incorporating many-body and environment effects on luminescence and core spectroscopies Matteo de Santis , Hanna Oher , Florent Réal , André Severo Pereira Gomes , Valérie Vallet GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France Conference papers 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 Conference papers hal-03715129v1
	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-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 Conference papers hal-03181505v1
	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-03517887v1
	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-03249735v1
	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-03452699v1
	Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species Valérie Vallet , Florent Réal , André Severo Pereira Gomes , Sophie Kervazo , Mohamad Saab International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States Conference papers hal-02459463v1
	2020 et les premiers pas du « Cluster de recherche » OVERSEE (mOdélisation innoVante dEs aéRoSols dE radionucléidEs » Valérie Vallet , Denis Duflot , Florent Réal , André Severo Pereira Gomes , Céline Toubin Journée scientifique IRePSE, Nov 2020, Lille, France Conference papers hal-03003208v1
	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-02434413v1
	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-02983707v1
	Molecular level modeling of aerosol particles: inputs and limitations Céline Toubin , Antoine Roose , Césaire Fotsing-Kwetche , Denis Duflot , Richard Asamoah Opoku European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland Conference papers hal-02964828v1
	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-02305367v1
	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-01980637v1
	Vision lilloise de la modélisation moléculaire de systèmes complexes environnés Florent Réal , Denis Duflot , André Severo Pereira Gomes , Daniel Peláez , Céline Toubin Rencontres Prospectives 2019 : "Modélisations multi-échelle", Jun 2019, Nantes, France Conference papers hal-02486854v1
	Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians Yassine Bouchafra , Loïc Halbert , Florent Réal , Valérie Vallet , François Virot ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway Conference papers hal-02157296v1
	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-02020843v1
	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-02166496v1
	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 Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France Conference papers hal-01802451v1
	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-02961202v1
	Solvent effects on NMR shielding of MoO₄^2- 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-01790488v1
	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-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 Conference papers hal-01922642v1
	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-03315753v1
	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-01790489v1
	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-01536232v1
	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-01546526v1
	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-01525288v1
	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-01580807v1
	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-02961175v1
	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-01472515v1
	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-01325793v1
	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-01471228v1
	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-01325787v1
	Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides Sophie Kervazo , Florent Réal , François Virot , Andre Severo Pereira Gomes , Małgorzata Olejniczak Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France Conference papers hal-01472513v1
	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-01265055v1
	The role of spin-orbit coupling on the chemical bonding in At₂ and AtO⁺: analysis via effective bond orders Rémi Maurice , Florent Réal , Andre Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon WATOC 2014, Oct 2014, Santiago de Chile, Chile Conference papers 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 Conference papers hal-02961018v1

	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-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 Conference poster hal-03906582v1
	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-03826007v1
	Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework Matteo de Santis , Valérie Vallet , André Severo Pereira Gomes , Leonardo Belpassi , Loriano Storchi REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. , 2022 Conference poster hal-03741701v1
	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-03341123v1
	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-03010080v1
	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-02477385v1
	Theoretical core spectroscopy of molecules interacting with ice surfaces Richard Asamoah Opoku , André Severo Pereira Gomes , Céline Toubin Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. , 2020 Conference poster hal-02477404v1
	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-01494185v1
	Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th) Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , Paul W. Ayers , Valérie Vallet REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. , 2017 Conference poster hal-01546523v1
	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-01536234v1
	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-01391147v1
	Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides Sophie Kervazo , Florent Réal , André Severo Pereira Gomes , François Virot , Małgorzata Olejniczak ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. , 2016 Conference poster hal-01352696v1
	Effective bond orders from spin-orbit configuration interaction approaches Rémi Maurice , Florent Réal , André Severo Pereira Gomes , Valérie Vallet , Gilles F Montavon New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pékin, China Conference poster in2p3-01154147v1
	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-01265136v1
	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 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. , 2014 Conference poster 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 Conference poster hal-01265142v1
	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-01653974v1
	Electronic structure investigation of the evanescent AtO⁺ ion Andre Severo Pereira Gomes , Florent Réal , Nicolas Galland , Valérie Vallet 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. , 2013 Conference poster hal-01077537v1
	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-01273525v1
	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-01273515v1
	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-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 Conference poster 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 Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. , 2012 Conference poster hal-01273504v1

	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-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⟩ Book sections hal-01218658v1

	Is the protactinium(V) mono-oxo bond weaker than what we thought? Tamara Shaaban , Hanna Oher , Jean Aupiais , Julie Champion , André Severo Pereira Gomes 2024 Preprints, Working Papers, ... hal-04690060v1
	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 2024 Preprints, Working Papers, ... hal-04431931v1

	On the calculation of molecular properties of heavy element systems with ab initio approaches: from gas-phase to complex systems André Severo Pereira Gomes Theoretical and/or physical chemistry. Universite de Lille, 2016 Habilitation à diriger des recherches tel-01960393v1

André Severo Pereira Gomes

Presentation

Publications

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

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

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

Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory

How does bending the uranyl unit influence its spectroscopy and luminescence

Theoretical study of the I+ + I- mutual neutralization reaction

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

Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

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

Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches

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

Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations

Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations

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

La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

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

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

Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

The DIRAC code for relativistic molecular calculations

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

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

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

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

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

On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

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

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

Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies

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

Electronic structure investigation of the evanescent AtO+ ion

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

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

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

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

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

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

Analysis of parity violation in chiral molecules.

PyADF -- A scripting framework for multiscale quantum chemistry

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

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

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

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

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

Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?

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

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

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

Polynomial expansion of basis sets: Alternatives to fully optimized exponents

A Framework for Execution of Computational Chemistry Codes in Grid Environments

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

The influence of core correlation on the spectroscopic constants of HAt

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

Exact Gaussian expansions of Slater-type atomic orbitals

Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory

Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations

Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy

Explorations of molecular (response) properties for heavy element systems

The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies

Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Exploring excited state potential energy profile and luminescence properties of f-element complexes by TRLFS and ab initio method

Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method

Surface spectroscopic analysis of aqueous phase iodine oxides : Electron binding energy and surface propensity

Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Incorporating many-body and environment effects on luminescence and core spectroscopies

Apports de la modélisation théorique à la radiochimie moléculaire

Electronic structure of actinide systems from relativistic correlated and quantum embedding approaches

Investigation of the behavior of tropospheric relevant compounds at the interface gas/organic acid aerosols: An ONIOM QM/MM study

Theoretical core spectroscopy of molecules interacting with ice surfaces

Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edge

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Theoretical study of the I⁺ + I^- mutual neutralization reaction

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

Investigating solvent effects on the magnetic properties of molybdate ions (MoO₄^2-) with relativistic embedding

On the Multi-Reference Nature of Plutonium Oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂

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

Effective bond orders from two-step spin-orbit coupling approaches: The I₂, At₂ , IO⁺, and AtO⁺ case studies

Electronic structure investigation of the evanescent AtO⁺ ion

Benchmarking Electronic Structure Calculations on the Bare UO₂²⁺ ion: How Different are Single and Multireference Electron Correlation Methods?

Solvent effects on NMR shielding of MoO₄^2- via relativistic Frozen Density Embedding

The role of spin-orbit coupling on the chemical bonding in At₂ and AtO⁺: analysis via effective bond orders

Electronic structure investigation of the evanescent AtO⁺ ion