Andre Severo Pereira Gomes

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UMR 8523 - LABORATOIRE DE PHYSIQUE DES LASERS, ATOMES ET MOLECULES

Publications

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ISTCP2024 - 11th Triennial Congress of the International Society for Theoretical Chemical Physics, Oct 2024, Qingdao, China. <a target=\"_blank\" href=\"https://hal.science/hal-04740854v1\">⟨hal-04740854⟩</a>", "title_s":["Core and valence properties of heavy element species from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04740854", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"Chemical Communications, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CC04522J\">⟨10.1039/D4CC04522J⟩</a>", "citationFull_s":"Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, et al.. Is the protactinium(V) mono-oxo bond weaker than what we thought?. Chemical Communications, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D4CC04522J\">⟨10.1039/D4CC04522J⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04690060v1\">⟨hal-04690060⟩</a>", "title_s":["Is the protactinium(V) mono-oxo bond weaker than what we thought?"], "authFullName_s":["Tamara Shaaban","Hanna Oher","Jean Aupiais","Julie Champion","André Severo Pereira Gomes","Claire Le Naour","Melody Maloubier","Florent Réal","Eric Renault","Xavier Rocquefelte","Bruno Siberchicot","Valérie Vallet","Rémi Maurice"], "halId_s":"hal-04690060", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"Molecular Electronic Structure 2024, Sep 2024, Pescara, Italy", "citationFull_s":"André Severo Pereira Gomes. Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculations. Molecular Electronic Structure 2024, Sep 2024, Pescara, Italy. <a target=\"_blank\" href=\"https://hal.science/hal-04704217v1\">⟨hal-04704217⟩</a>", "title_s":["Ground and excited state properties of heavy (and not so heavy) element systems from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04704217", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"New Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States", "citationFull_s":"André Severo Pereira Gomes. Explorations of molecular (response) properties for heavy element systems. New Developments in Coupled-Cluster Theory, Jul 2024, Telluride (CO), United States. <a target=\"_blank\" href=\"https://hal.science/hal-04663550v1\">⟨hal-04663550⟩</a>", "title_s":["Explorations of molecular (response) properties for heavy element systems"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-04663550", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States", "citationFull_s":"Valérie Vallet, André Severo Pereira Gomes, Florent Réal. Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory. ICCC 2024 - 45th International Conference on Coordination Chemistry, Jul 2024, Fort Collins, CO, United States. <a target=\"_blank\" href=\"https://hal.science/hal-04559833v1\">⟨hal-04559833⟩</a>", "title_s":["Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory"], "authFullName_s":["Valérie Vallet","André Severo Pereira Gomes","Florent Réal"], "halId_s":"hal-04559833", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations. Rencontres ThéMoSiA-RCTF 2024, Jun 2024, Rouen, France. <a target=\"_blank\" href=\"https://hal.science/hal-04622626v1\">⟨hal-04622626⟩</a>", "title_s":["Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations"], "authFullName_s":["Loïc Halbert","Xiang Yuan","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04622626", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"The Journal of Chemical Physics, 2024, 160 (16), pp.162503. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0201701\">⟨10.1063/5.0201701⟩</a>", "citationFull_s":"Kevin Focke, Matteo de Santis, Mario Wolter, Jessica Martinez B, Valérie Vallet, et al.. Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages. The Journal of Chemical Physics, 2024, 160 (16), pp.162503. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0201701\">⟨10.1063/5.0201701⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04431912v1\">⟨hal-04431912⟩</a>", "title_s":["Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages"], "authFullName_s":["Kevin Focke","Matteo de Santis","Mario Wolter","Jessica Martinez B","Valérie Vallet","André Severo Pereira Gomes","Małgorzata Olejniczak","Christoph Jacob"], "halId_s":"hal-04431912", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"2024 MRS Spring Meeting, Apr 2024, Seattle, United States", "citationFull_s":"Valérie Vallet, Wilken Aldair Misael, Hanna Oher, Richard E. Wilson, André Severo Pereira Gomes. Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy. 2024 MRS Spring Meeting, Apr 2024, Seattle, United States. <a target=\"_blank\" href=\"https://hal.science/hal-04403977v1\">⟨hal-04403977⟩</a>", "title_s":["Electronic structure of uranyl complexes probed by valence and X-ray spectroscopy"], "authFullName_s":["Valérie Vallet","Wilken Aldair Misael","Hanna Oher","Richard E. Wilson","André Severo Pereira Gomes"], "halId_s":"hal-04403977", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"2024", "citationFull_s":"Jessica A. Martinez B., Matteo de Santis, Michele Pavanello, Valérie Vallet, André Severo Pereira Gomes. Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04431931v1\">⟨hal-04431931⟩</a>", "title_s":["Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding"], "authFullName_s":["Jessica A. Martinez B.","Matteo de Santis","Michele Pavanello","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04431931", "docType_s":"UNDEFINED", "producedDateY_i":2024 },{ "citationRef_s":"Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>", "citationFull_s":"Xiang Yuan, Loïc Halbert, Johann Valentin Pototschnig, Anastasios Papadopoulos, Sonia Coriani, et al.. Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures. Journal of Chemical Theory and Computation, 2024, 20 (2), pp.677-694. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c00812\">⟨10.1021/acs.jctc.3c00812⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04172087v1\">⟨hal-04172087⟩</a>", "title_s":["Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures"], "authFullName_s":["Xiang Yuan","Loïc Halbert","Johann Valentin Pototschnig","Anastasios Papadopoulos","Sonia Coriani","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-04172087", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"Yanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/B978-0-12-821978-2.00099-4\">⟨10.1016/B978-0-12-821978-2.00099-4⟩</a>", "citationFull_s":"Malgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes. Modeling environment effect on heavy-element compounds. Yanez, Manuel; Boyd, Russell J. Comprehensive Computational Chemistry, 3, Elsevier, pp.129-154, 2024, <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/B978-0-12-821978-2.00099-4\">⟨10.1016/B978-0-12-821978-2.00099-4⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04006238v1\">⟨hal-04006238⟩</a>", "title_s":["Modeling environment effect on heavy-element compounds"], "authFullName_s":["Malgorzata Olejniczak","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04006238", "docType_s":"COUV", "producedDateY_i":2024 },{ "citationRef_s":"Journal of Chemical Theory and Computation, 2023, 19 (24), pp.9248-9259. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c01011\">⟨10.1021/acs.jctc.3c01011⟩</a>", "citationFull_s":"Xiang Yuan, Loïc Halbert, Lucas Visscher, André Severo Pereira Gomes. Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory. Journal of Chemical Theory and Computation, 2023, 19 (24), pp.9248-9259. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.3c01011\">⟨10.1021/acs.jctc.3c01011⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04208348v1\">⟨hal-04208348⟩</a>", "title_s":["Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory"], "authFullName_s":["Xiang Yuan","Loïc Halbert","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-04208348", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece", "citationFull_s":"Wilken Aldair Misael, Valérie Vallet, André Severo Pereira Gomes. The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies. European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece. <a target=\"_blank\" href=\"https://hal.science/hal-04112889v1\">⟨hal-04112889⟩</a>", "title_s":["The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies"], "authFullName_s":["Wilken Aldair Misael","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-04112889", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"11th international conference on f elements, Aug 2023, Strasbourg, France", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, André Severo Pereira Gomes, Richard E. Wilson. Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method. 11th international conference on f elements, Aug 2023, Strasbourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-04085802v1\">⟨hal-04085802⟩</a>", "title_s":["Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method"], "authFullName_s":["Valérie Vallet","Hanna Oher","Florent Réal","André Severo Pereira Gomes","Richard E. Wilson"], "halId_s":"hal-04085802", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"Molecular Physics, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/00268976.2023.2246592\">⟨10.1080/00268976.2023.2246592⟩</a>", "citationFull_s":"Loïc Halbert, André Severo Pereira Gomes. The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems. Molecular Physics, In press, <a target=\"_blank\" href=\"https://dx.doi.org/10.1080/00268976.2023.2246592\">⟨10.1080/00268976.2023.2246592⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04153441v1\">⟨hal-04153441⟩</a>", "title_s":["The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems"], "authFullName_s":["Loïc Halbert","André Severo Pereira Gomes"], "halId_s":"hal-04153441", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"Inorganic Chemistry, 2023, 62, pp.11589-11601. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.3c01302\">⟨10.1021/acs.inorgchem.3c01302⟩</a>", "citationFull_s":"Wilken Aldair Misael, André Severo Pereira Gomes. Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations. Inorganic Chemistry, 2023, 62, pp.11589-11601. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.3c01302\">⟨10.1021/acs.inorgchem.3c01302⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03990050v1\">⟨hal-03990050⟩</a>", "title_s":["Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations"], "authFullName_s":["Wilken Aldair Misael","André Severo Pereira Gomes"], "halId_s":"hal-03990050", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"Inorganic Chemistry, 2023, 62, pp.9273−9284. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.3c00847\">⟨10.1021/acs.inorgchem.3c00847⟩</a>", "citationFull_s":"Hanna Oher, André Severo Pereira Gomes, Richard E. Wilson, David D. Schnaars, Valérie Vallet. How does bending the uranyl unit influence its spectroscopy and luminescence. Inorganic Chemistry, 2023, 62, pp.9273−9284. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.3c00847\">⟨10.1021/acs.inorgchem.3c00847⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04017334v1\">⟨hal-04017334⟩</a>", "title_s":["How does bending the uranyl unit influence its spectroscopy and luminescence"], "authFullName_s":["Hanna Oher","André Severo Pereira Gomes","Richard E. Wilson","David D. Schnaars","Valérie Vallet"], "halId_s":"hal-04017334", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"Physical Review A, 2023, 107, pp.022808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevA.107.022808\">⟨10.1103/PhysRevA.107.022808⟩</a>", "citationFull_s":"Sylvain Badin, Xiang Yuan, Pierre-Louis Bourgeois, André Severo Pereira Gomes, Nicolas Sisourat. Theoretical study of the I+ + I- mutual neutralization reaction. Physical Review A, 2023, 107, pp.022808. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevA.107.022808\">⟨10.1103/PhysRevA.107.022808⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03849357v1\">⟨hal-03849357⟩</a>", "title_s":["Theoretical study of the I+ + I- mutual neutralization reaction"], "authFullName_s":["Sylvain Badin","Xiang Yuan","Pierre-Louis Bourgeois","André Severo Pereira Gomes","Nicolas Sisourat"], "halId_s":"hal-03849357", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"Chemical Science, 2022, 13, pp.13748-13763. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2SC04302E\">⟨10.1039/D2SC04302E⟩</a>", "citationFull_s":"Nicholas Andreychuk, Balamurugan Vidjayacoumar, Jeffrey Price, Sophie Kervazo, Craig Peeples, et al.. Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity. Chemical Science, 2022, 13, pp.13748-13763. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/D2SC04302E\">⟨10.1039/D2SC04302E⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03847721v1\">⟨hal-03847721⟩</a>", "title_s":["Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity"], "authFullName_s":["Nicholas Andreychuk","Balamurugan Vidjayacoumar","Jeffrey Price","Sophie Kervazo","Craig Peeples","David Emslie","Valérie Vallet","André Severo Pereira Gomes","Florent Réal","Georg Schreckenbach","Paul Ayers","Ignacio Vargas-Baca","Hilary Jenkins","James Britten"], "halId_s":"hal-03847721", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Workshop of the GDR quantum gases, Oct 2022, Lille, France. <a target=\"_blank\" href=\"https://gaz-quantiques.sciencesconf.org\"></a>, 2022", "citationFull_s":"Xiang Yuan, Lucas Visscher, André Severo Pereira Gomes. Assessing MP2 frozen natural orbitals for relativistic electronic structure. Workshop of the GDR quantum gases, Oct 2022, Lille, France. <a target=\"_blank\" href=\"https://gaz-quantiques.sciencesconf.org\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03906582v1\">⟨hal-03906582⟩</a>", "title_s":["Assessing MP2 frozen natural orbitals for relativistic electronic structure"], "authFullName_s":["Xiang Yuan","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-03906582", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"Workshop of the GDR quantum gases, Oct 2022, Lille, France. <a target=\"_blank\" href=\"https://gaz-quantiques.sciencesconf.org\"></a>, 2022", "citationFull_s":"Matteo de Santis, Valérie Vallet, André Severo Pereira Gomes, Leonardo Belpassi, Loriano Storchi. Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework. Workshop of the GDR quantum gases, Oct 2022, Lille, France. <a target=\"_blank\" href=\"https://gaz-quantiques.sciencesconf.org\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03826007v1\">⟨hal-03826007⟩</a>", "title_s":["Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework"], "authFullName_s":["Matteo de Santis","Valérie Vallet","André Severo Pereira Gomes","Leonardo Belpassi","Loriano Storchi"], "halId_s":"hal-03826007", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"ATAS-AnXAS, Oct 2022, Grenoble, France", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species. ATAS-AnXAS, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://hal.science/hal-03817321v1\">⟨hal-03817321⟩</a>", "title_s":["Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species"], "authFullName_s":["Loïc Halbert","Xiang Yuan","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-03817321", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"ATAS-AnXAS Workshop, Oct 2022, Grenoble, France", "citationFull_s":"Valérie Vallet, Hanna Oher, Florent Réal, Thomas Vercouter, André Severo Pereira Gomes, et al.. Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method. ATAS-AnXAS Workshop, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://hal.science/hal-03701489v1\">⟨hal-03701489⟩</a>", "title_s":["Exploring luminescence properties of uranyl-based complexes by TRLFS and ab initio method"], "authFullName_s":["Valérie Vallet","Hanna Oher","Florent Réal","Thomas Vercouter","André Severo Pereira Gomes","Richard E. Wilson"], "halId_s":"hal-03701489", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"ATAS-AnXAS, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://www.esrf.fr/ATAS-AnXAS\"></a>, 2022", "citationFull_s":"Wilken Aldair Misael, André Severo Pereira Gomes. X-ray Absorption Spectra and Photoionization of Actinide Compounds with Relativistic Electronic Structure Approaches. ATAS-AnXAS, Oct 2022, Grenoble, France. <a target=\"_blank\" href=\"https://www.esrf.fr/ATAS-AnXAS\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03817330v1\">⟨hal-03817330⟩</a>", "title_s":["X-ray Absorption Spectra and Photoionization of Actinide Compounds with Relativistic Electronic Structure Approaches"], "authFullName_s":["Wilken Aldair Misael","André Severo Pereira Gomes"], "halId_s":"hal-03817330", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c00499\">⟨10.1021/acs.jctc.2c00499⟩</a>", "citationFull_s":"Matteo de Santis, Diego Sorbelli, Valérie Vallet, André Severo Pereira Gomes, Loriano Storchi, et al.. Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques. Journal of Chemical Theory and Computation, 2022, 18 (10), pp.5992-6009. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c00499\">⟨10.1021/acs.jctc.2c00499⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03666897v1\">⟨hal-03666897⟩</a>", "title_s":["Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques"], "authFullName_s":["Matteo de Santis","Diego Sorbelli","Valérie Vallet","André Severo Pereira Gomes","Loriano Storchi","Leonardo Belpassi"], "halId_s":"hal-03666897", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. <a target=\"_blank\" href=\"https://www.rehe2020.it\"></a>, 2022", "citationFull_s":"Matteo de Santis, Valérie Vallet, André Severo Pereira Gomes, Leonardo Belpassi, Loriano Storchi. Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework. REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy. <a target=\"_blank\" href=\"https://www.rehe2020.it\"></a>, 2022. <a target=\"_blank\" href=\"https://hal.science/hal-03741701v1\">⟨hal-03741701⟩</a>", "title_s":["Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework"], "authFullName_s":["Matteo de Santis","Valérie Vallet","André Severo Pereira Gomes","Leonardo Belpassi","Loriano Storchi"], "halId_s":"hal-03741701", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"Plutonium Futures: The Science 2022, Sep 2022, Avignon, France", "citationFull_s":"Florent Réal, Valérie Vallet, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. Plutonium Futures: The Science 2022, Sep 2022, Avignon, France. <a target=\"_blank\" href=\"https://hal.science/hal-03630522v1\">⟨hal-03630522⟩</a>", "title_s":["Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species"], "authFullName_s":["Florent Réal","Valérie Vallet","André Severo Pereira Gomes","Sophie Kervazo","Mohamad Saab","François Virot","Yu Gong","John K. Gibson"], "halId_s":"hal-03630522", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy", "citationFull_s":"Loïc Halbert, Xiang Yuan, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. 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Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5695-5711. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.0c00603\">⟨10.1021/acs.jctc.0c00603⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02864878v1\">⟨hal-02864878⟩</a>", "title_s":["Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions"], "authFullName_s":["Matteo de Santis","Leonardo Belpassi","Christoph R. Jacob","André Severo Pereira Gomes","Francesco Tarantelli","Lucas Visscher","Loriano Storchi"], "halId_s":"hal-02864878", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland", "citationFull_s":"Céline Toubin, Antoine Roose, Césaire Fotsing-Kwetche, Denis Duflot, Richard Asamoah Opoku, et al.. Molecular level modeling of aerosol particles: inputs and limitations. European Virtual Workshop on Molecular Simulations of Atmospheric Systems, Virtual workshop, Jun 2020, Lausanne, Switzerland. <a target=\"_blank\" href=\"https://hal.science/hal-02964828v1\">⟨hal-02964828⟩</a>", "title_s":["Molecular level modeling of aerosol particles: inputs and limitations"], "authFullName_s":["Céline Toubin","Antoine Roose","Césaire Fotsing-Kwetche","Denis Duflot","Richard Asamoah Opoku","André Severo Pereira Gomes","Ozge Ozgurel","Florent Réal"], "halId_s":"hal-02964828", "docType_s":"COMM", "producedDateY_i":2020 },{ "citationRef_s":"The Journal of Chemical Physics, 2020, 152, pp.204104. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0004844\">⟨10.1063/5.0004844⟩</a>", "citationFull_s":"Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, et al.. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics, 2020, 152, pp.204104. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0004844\">⟨10.1063/5.0004844⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02481706v2\">⟨hal-02481706v2⟩</a>", "title_s":["The DIRAC code for relativistic molecular calculations"], "authFullName_s":["Trond Saue","Radovan Bast","André Severo Pereira Gomes","Hans Jørgen Aagaard Jensen","Lucas Visscher","Ignacio Agustin Aucar","Roberto Di Remigio","Kenneth G. Dyall","Ephraim Eliav","Elke Fasshauer","Timo Fleig","Loic Halbert","Erik Donovan Hedegård","Benjamin Helmich-Paris","Miroslav Iliaš","Christoph R. Jacob","Stefan Knecht","Jon K Laerdahl","Marta L. Vidal","Malaya K Nayak","Małgorzata Olejniczak","Jógvan Magnus Haugaard Olsen","Markus Pernpointner","Bruno Senjean","Avijit Shee","Ayaki Sunaga","Joost N. P. van Stralen"], "halId_s":"hal-02481706", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States", "citationFull_s":"Valérie Vallet, Florent Réal, André Severo Pereira Gomes, Sophie Kervazo, Mohamad Saab, et al.. Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species. International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials, Feb 2020, Santa Fe, United States. <a target=\"_blank\" href=\"https://hal.science/hal-02459463v1\">⟨hal-02459463⟩</a>", "title_s":["Challenges in relativistic electronic structure calculations of gas-phase reactivity and thermodynamics of actinide species"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes","Sophie Kervazo","Mohamad Saab","François Virot","Yu Gong","John K. Gibson"], "halId_s":"hal-02459463", "docType_s":"COMM", "producedDateY_i":2020 },{ "citationRef_s":"Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. <a target=\"_blank\" href=\"https://gdr-nbody-lille.sciencesconf.org/\"></a>, 2020", "citationFull_s":"Richard Asamoah Opoku, André Severo Pereira Gomes, Céline Toubin. Theoretical core spectroscopy of molecules interacting with ice surfaces. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. <a target=\"_blank\" href=\"https://gdr-nbody-lille.sciencesconf.org/\"></a>, 2020. <a target=\"_blank\" href=\"https://hal.science/hal-02477404v1\">⟨hal-02477404⟩</a>", "title_s":["Theoretical core spectroscopy of molecules interacting with ice surfaces"], "authFullName_s":["Richard Asamoah Opoku","André Severo Pereira Gomes","Céline Toubin"], "halId_s":"hal-02477404", "docType_s":"POSTER", "producedDateY_i":2020 },{ "citationRef_s":"Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. <a target=\"_blank\" href=\"https://gdr-nbody-lille.sciencesconf.org/\"></a>, 2020", "citationFull_s":"Loïc Halbert, Marta López Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes. 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. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. <a target=\"_blank\" href=\"https://gdr-nbody-lille.sciencesconf.org/\"></a>, 2020. <a target=\"_blank\" href=\"https://hal.science/hal-02477385v1\">⟨hal-02477385⟩</a>", "title_s":["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"], "authFullName_s":["Loïc Halbert","Marta López Vidal","Avijit Shee","Sonia Coriani","André Severo Pereira Gomes"], "halId_s":"hal-02477385", "docType_s":"POSTER", "producedDateY_i":2020 },{ "citationRef_s":"Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France", "citationFull_s":"André Severo Pereira Gomes, Valérie Vallet, Florent Réal, Loïc Halbert. Relativistic equation of motion coupled cluster theory. Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique, Jan 2020, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-02434413v1\">⟨hal-02434413⟩</a>", "title_s":["Relativistic equation of motion coupled cluster theory"], "authFullName_s":["André Severo Pereira Gomes","Valérie Vallet","Florent Réal","Loïc Halbert"], "halId_s":"hal-02434413", "docType_s":"COMM", "producedDateY_i":2020 },{ "citationRef_s":"International Journal of Quantum Chemistry, 2019, e26133, <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/qua.26133\">⟨10.1002/qua.26133⟩</a>", "citationFull_s":"Małgorzata Olejniczak, André Severo Pereira Gomes, Julien Tierny. A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations. International Journal of Quantum Chemistry, 2019, e26133, <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/qua.26133\">⟨10.1002/qua.26133⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02263579v1\">⟨hal-02263579⟩</a>", "title_s":["A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations"], "authFullName_s":["Małgorzata Olejniczak","André Severo Pereira Gomes","Julien Tierny"], "halId_s":"hal-02263579", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Inorganic Chemistry, 2019, 58, pp.14507-14521. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b02096\">⟨10.1021/acs.inorgchem.9b02096⟩</a>", "citationFull_s":"Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Accurate Predictions of Volatile Plutonium Thermodynamic Properties. Inorganic Chemistry, 2019, 58, pp.14507-14521. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.inorgchem.9b02096\">⟨10.1021/acs.inorgchem.9b02096⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02151801v1\">⟨hal-02151801⟩</a>", "title_s":["Accurate Predictions of Volatile Plutonium Thermodynamic Properties"], "authFullName_s":["Sophie Kervazo","Florent Réal","André Severo Pereira Gomes","François Virot","Valérie Vallet"], "halId_s":"hal-02151801", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France", "citationFull_s":"Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Caractérisation des Radioéléments par Modélisation Moléculaire. COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, CNRS MITI, Oct 2019, Paris, France. <a target=\"_blank\" href=\"https://hal.science/hal-02305367v1\">⟨hal-02305367⟩</a>", "title_s":["Caractérisation des Radioéléments par Modélisation Moléculaire"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes"], "halId_s":"hal-02305367", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France", "citationFull_s":"Valérie Vallet, Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot. Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties. Computation and Understanding in Quantum Molecular Science, Sep 2019, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-02166496v1\">⟨hal-02166496⟩</a>", "title_s":["Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties"], "authFullName_s":["Valérie Vallet","Sophie Kervazo","Florent Réal","André Severo Pereira Gomes","François Virot"], "halId_s":"hal-02166496", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway", "citationFull_s":"Yassine Bouchafra, Loïc Halbert, Florent Réal, Valérie Vallet, François Virot, et al.. Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians. ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. <a target=\"_blank\" href=\"https://hal.science/hal-02157296v1\">⟨hal-02157296⟩</a>", "title_s":["Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians","Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO2 molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).References1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513"], "authFullName_s":["Yassine Bouchafra","Loïc Halbert","Florent Réal","Valérie Vallet","François Virot","Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-02157296", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France", "citationFull_s":"Valérie Vallet, Florent Réal, André Severo Pereira Gomes. Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée. 25ème Congrès Général de la Société Française de Physique, Jul 2019, Nantes, France. <a target=\"_blank\" href=\"https://hal.science/hal-02020843v1\">⟨hal-02020843⟩</a>", "title_s":["Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée"], "authFullName_s":["Valérie Vallet","Florent Réal","André Severo Pereira Gomes"], "halId_s":"hal-02020843", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Rencontres Prospectives 2019 : \"Modélisations multi-échelle\", Jun 2019, Nantes, France", "citationFull_s":"Florent Réal, Denis Duflot, André Severo Pereira Gomes, Daniel Peláez, Céline Toubin, et al.. Vision lilloise de la modélisation moléculaire de systèmes complexes environnés. Rencontres Prospectives 2019 : \"Modélisations multi-échelle\", Jun 2019, Nantes, France. <a target=\"_blank\" href=\"https://hal.science/hal-02486854v1\">⟨hal-02486854⟩</a>", "title_s":["Vision lilloise de la modélisation moléculaire de systèmes complexes environnés"], "authFullName_s":["Florent Réal","Denis Duflot","André Severo Pereira Gomes","Daniel Peláez","Céline Toubin","Valérie Vallet"], "halId_s":"hal-02486854", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States", "citationFull_s":"Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. 257th American Chemical Society National Meeting, American Chemical Society, Jan 2019, Orlando, United States. <a target=\"_blank\" href=\"https://hal.science/hal-01980637v1\">⟨hal-01980637⟩</a>", "title_s":["Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations"], "authFullName_s":["Yassine Bouchafra","Avijit Shee","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-01980637", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"International Journal of Quantum Chemistry, 2019, 119 (1), pp.e25801. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/qua.25801\">⟨10.1002/qua.25801⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Johannes Tölle, Andre Severo, Pereira Gomes, Pablo Ramos, et al.. Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water. International Journal of Quantum Chemistry, 2019, 119 (1), pp.e25801. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/qua.25801\">⟨10.1002/qua.25801⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01892182v1\">⟨hal-01892182⟩</a>", "title_s":["Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water"], "authFullName_s":["André Severo Pereira Gomes","Johannes Tölle","Andre Severo","Pereira Gomes","Pablo Ramos","Michele Pavanello"], "halId_s":"hal-01892182", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Physical Review Letters, 2018, 121, pp.266001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.121.266001\">⟨10.1103/PhysRevLett.121.266001⟩</a>", "citationFull_s":"Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, André Severo Pereira Gomes. Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory. Physical Review Letters, 2018, 121, pp.266001. <a target=\"_blank\" href=\"https://dx.doi.org/10.1103/PhysRevLett.121.266001\">⟨10.1103/PhysRevLett.121.266001⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01913278v1\">⟨hal-01913278⟩</a>", "title_s":["Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory"], "authFullName_s":["Yassine Bouchafra","Avijit Shee","Florent Réal","Valérie Vallet","André Severo Pereira Gomes"], "halId_s":"hal-01913278", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"Réunion RMN Grand Bassin Parisien, Nov 2018, Villeneuve d'Ascq, France", "citationFull_s":"André Severo Pereira Gomes. Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches. Réunion RMN Grand Bassin Parisien, Nov 2018, Villeneuve d'Ascq, France. <a target=\"_blank\" href=\"https://hal.science/hal-01922642v1\">⟨hal-01922642⟩</a>", "title_s":["Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches"], "authFullName_s":["André Severo Pereira Gomes"], "halId_s":"hal-01922642", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"The Journal of Chemical Physics, 2018, 149, pp.174113. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5053846\">⟨10.1063/1.5053846⟩</a>", "citationFull_s":"Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. 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. The Journal of Chemical Physics, 2018, 149, pp.174113. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.5053846\">⟨10.1063/1.5053846⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01863470v1\">⟨hal-01863470⟩</a>", "title_s":["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"], "authFullName_s":["Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-01863470", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"Journée de la solvatation, Oct 2018, Lille, France", "citationFull_s":"Florent Réal, Valérie Vallet, Yassine Bouchafra, André Severo Pereira Gomes. Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations. Journée de la solvatation, Oct 2018, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-03315753v1\">⟨hal-03315753⟩</a>", "title_s":["Exploring the dynamic and thermodynamic properties of halides through molecular dynamics simulations"], "authFullName_s":["Florent Réal","Valérie Vallet","Yassine Bouchafra","André Severo Pereira Gomes"], "halId_s":"hal-03315753", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland", "citationFull_s":"Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. <a target=\"_blank\" href=\"https://hal.science/hal-02961202v1\">⟨hal-02961202⟩</a>", "title_s":["Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure"], "authFullName_s":["Sophie Kervazo","Florent Réal","François Virot","André Severo Pereira Gomes","Valérie Vallet"], "halId_s":"hal-02961202", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France", "citationFull_s":"Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods. MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. <a target=\"_blank\" href=\"https://hal.science/hal-01811499v1\">⟨hal-01811499⟩</a>", "title_s":["Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods"], "authFullName_s":["Avijit Shee","Trond Saue","Lucas Visscher","André Severo Pereira Gomes"], "halId_s":"hal-01811499", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France", "citationFull_s":"Sophie Kervazo, Florent Réal, François Virot, Stefan Knecht, Andre Severo Pereira Gomes, et al.. Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure. Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, Jun 2018, Strasbourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-01802451v1\">⟨hal-01802451⟩</a>", "title_s":["Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure"], "authFullName_s":["Sophie Kervazo","Florent Réal","François Virot","Stefan Knecht","Andre Severo Pereira Gomes","Valérie Vallet"], "halId_s":"hal-01802451", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France", "citationFull_s":"Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, Andre Severo Pereira Gomes. Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. <a target=\"_blank\" href=\"https://hal.science/hal-01790488v1\">⟨hal-01790488⟩</a>", "title_s":["Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding"], "authFullName_s":["Loïc Halbert","Małgorzata Olejniczak","Valérie Vallet","Andre Severo Pereira Gomes"], "halId_s":"hal-01790488", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France", "citationFull_s":"Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet, Andre Severo Pereira Gomes. Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding. 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France. <a target=\"_blank\" href=\"https://hal.science/hal-01790489v1\">⟨hal-01790489⟩</a>", "title_s":["Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding"], "authFullName_s":["Yassine Bouchafra","Avijit Shee","Florent Réal","Valérie Vallet","Andre Severo Pereira Gomes"], "halId_s":"hal-01790489", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"AVS 64th International Symposium, Oct 2017, Tampa, Florida, United States", "citationFull_s":"Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules. 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Dyall, Lucas Visscher. Relativistic double-zeta, triple-zeta end quadruple zeta basis sets for the lanthanide elements La-Lu. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 127, pp.369. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-009-0725-7\">⟨10.1007/s00214-009-0725-7⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820852v1\">⟨hal-00820852⟩</a>", "title_s":["Relativistic double-zeta, triple-zeta end quadruple zeta basis sets for the lanthanide elements La-Lu"], "authFullName_s":["André Severo Pereira Gomes","Kenneth G. Dyall","Lucas Visscher"], "halId_s":"hal-00820852", "docType_s":"ART", "producedDateY_i":2010 },{ "citationRef_s":"Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 125, pp.97. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-009-0717-7\">⟨10.1007/s00214-009-0717-7⟩</a>", "citationFull_s":"Kenneth G. Dyall, André Severo Pereira Gomes. Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 125, pp.97. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-009-0717-7\">⟨10.1007/s00214-009-0717-7⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820854v1\">⟨hal-00820854⟩</a>", "title_s":["Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg."], "authFullName_s":["Kenneth G. Dyall","André Severo Pereira Gomes"], "halId_s":"hal-00820854", "docType_s":"ART", "producedDateY_i":2010 },{ "citationRef_s":"Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France", "citationFull_s":"André Severo Pereira Gomes, Valérie Vallet, Christoph R Jacob, Florent Réal, Lucas Visscher. Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems. Réunion du GDR2758 ``Agrégation, fragmentation et thermodynamique de systèmes moléculaires complexes isolés'', Nov 2009, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-02961018v1\">⟨hal-02961018⟩</a>", "title_s":["Molecules in condensed phase, the ab initio way: using embedding methods to calculate local properties of large-scale systems"], "authFullName_s":["André Severo Pereira Gomes","Valérie Vallet","Christoph R Jacob","Florent Réal","Lucas Visscher"], "halId_s":"hal-02961018", "docType_s":"COMM", "producedDateY_i":2009 },{ "citationRef_s":"Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp903758c\">⟨10.1021/jp903758c⟩</a>", "citationFull_s":"Florent Réal, Andre Severo Pereira Gomes, Lucas Visscher, Valérie Vallet, Ephraim Eliav. Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?. Journal of Physical Chemistry A, 2009, 113, pp.12504---12511. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp903758c\">⟨10.1021/jp903758c⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00410184v1\">⟨hal-00410184⟩</a>", "title_s":["Benchmarking Electronic Structure Calculations on the Bare UO22+ ion: How Different are Single and Multireference Electron Correlation Methods?"], "authFullName_s":["Florent Réal","Andre Severo Pereira Gomes","Lucas Visscher","Valérie Vallet","Ephraim Eliav"], "halId_s":"hal-00410184", "docType_s":"ART", "producedDateY_i":2009 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2008, 10, pp.5353. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/b805739g\">⟨10.1039/b805739g⟩</a>", "citationFull_s":"André Severo Pereira Gomes, C.R. Jacob, Lucas Visscher. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. Physical Chemistry Chemical Physics, 2008, 10, pp.5353. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/b805739g\">⟨10.1039/b805739g⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820870v1\">⟨hal-00820870⟩</a>", "title_s":["Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory"], "authFullName_s":["André Severo Pereira Gomes","C.R. Jacob","Lucas Visscher"], "halId_s":"hal-00820870", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"Lecture Notes in Computer Science, 2006, 3993, pp.97. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/11758532_15\">⟨10.1007/11758532_15⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Andre Merzky, Lucas Visscher. A Framework for Execution of Computational Chemistry Codes in Grid Environments. Lecture Notes in Computer Science, 2006, 3993, pp.97. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/11758532_15\">⟨10.1007/11758532_15⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820880v1\">⟨hal-00820880⟩</a>", "title_s":["A Framework for Execution of Computational Chemistry Codes in Grid Environments"], "authFullName_s":["André Severo Pereira Gomes","Andre Merzky","Lucas Visscher"], "halId_s":"hal-00820880", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Journal of Molecular Structure: THEOCHEM, 2006, 760, pp.39. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.theochem.2005.11.002\">⟨10.1016/j.theochem.2005.11.002⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Rogerio Custodio. Polynomial expansion of basis sets: Alternatives to fully optimized exponents. Journal of Molecular Structure: THEOCHEM, 2006, 760, pp.39. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.theochem.2005.11.002\">⟨10.1016/j.theochem.2005.11.002⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820883v1\">⟨hal-00820883⟩</a>", "title_s":["Polynomial expansion of basis sets: Alternatives to fully optimized exponents"], "authFullName_s":["André Severo Pereira Gomes","Rogerio Custodio"], "halId_s":"hal-00820883", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"The Journal of Chemical Physics, 2006, 125, pp.074301. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2244564\">⟨10.1063/1.2244564⟩</a>", "citationFull_s":"Ivan Infante, André Severo Pereira Gomes, Lucas Visscher. 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 Journal of Chemical Physics, 2006, 125, pp.074301. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/1.2244564\">⟨10.1063/1.2244564⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820872v1\">⟨hal-00820872⟩</a>", "title_s":["On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+"], "authFullName_s":["Ivan Infante","André Severo Pereira Gomes","Lucas Visscher"], "halId_s":"hal-00820872", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2006, 115, pp.398. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-006-0120-6\">⟨10.1007/s00214-006-0120-6⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Rogerio Custodio, Lucas Visscher. Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2006, 115, pp.398. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s00214-006-0120-6\">⟨10.1007/s00214-006-0120-6⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820881v1\">⟨hal-00820881⟩</a>", "title_s":["Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe"], "authFullName_s":["André Severo Pereira Gomes","Rogerio Custodio","Lucas Visscher"], "halId_s":"hal-00820881", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Journal of Computational Chemistry, 2006, 27 (15), pp.1822. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.20514\">⟨10.1002/jcc.20514⟩</a>", "citationFull_s":"Rogerio Custodio, André Severo Pereira Gomes, Fabricio R. Sensato, Julio Murilo dos Santos Trevas. Analysis of the segmented contraction of basis functions using density matrix theory. Journal of Computational Chemistry, 2006, 27 (15), pp.1822. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.20514\">⟨10.1002/jcc.20514⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820873v1\">⟨hal-00820873⟩</a>", "title_s":["Analysis of the segmented contraction of basis functions using density matrix theory"], "authFullName_s":["Rogerio Custodio","André Severo Pereira Gomes","Fabricio R. Sensato","Julio Murilo dos Santos Trevas"], "halId_s":"hal-00820873", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Chemical Physics Letters, 2004, 760, pp.1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cplett.2004.09.132\">⟨10.1016/j.cplett.2004.09.132⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Lucas Visscher. The influence of core correlation on the spectroscopic constants of HAt. Chemical Physics Letters, 2004, 760, pp.1. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cplett.2004.09.132\">⟨10.1016/j.cplett.2004.09.132⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820885v1\">⟨hal-00820885⟩</a>", "title_s":["The influence of core correlation on the spectroscopic constants of HAt"], "authFullName_s":["André Severo Pereira Gomes","Lucas Visscher"], "halId_s":"hal-00820885", "docType_s":"ART", "producedDateY_i":2004 },{ "citationRef_s":"Química Nova, 2002, 25, pp.465. <a target=\"_blank\" href=\"https://dx.doi.org/10.1590/S0100-40422002000300020\">⟨10.1590/S0100-40422002000300020⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Pedro A. M. Vazquez, Lucimara R. Martins. TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS.. Química Nova, 2002, 25, pp.465. <a target=\"_blank\" href=\"https://dx.doi.org/10.1590/S0100-40422002000300020\">⟨10.1590/S0100-40422002000300020⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820887v1\">⟨hal-00820887⟩</a>", "title_s":["TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS."], "authFullName_s":["André Severo Pereira Gomes","Pedro A. M. Vazquez","Lucimara R. Martins"], "halId_s":"hal-00820887", "docType_s":"ART", "producedDateY_i":2002 },{ "citationRef_s":"Journal of Computational Chemistry, 2002, 23, pp.1007. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.10090\">⟨10.1002/jcc.10090⟩</a>", "citationFull_s":"André Severo Pereira Gomes, Rogerio Custodio. Exact Gaussian expansions of Slater-type atomic orbitals. Journal of Computational Chemistry, 2002, 23, pp.1007. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.10090\">⟨10.1002/jcc.10090⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00820886v1\">⟨hal-00820886⟩</a>", "title_s":["Exact Gaussian expansions of Slater-type atomic orbitals"], "authFullName_s":["André Severo Pereira Gomes","Rogerio Custodio"], "halId_s":"hal-00820886", "docType_s":"ART", "producedDateY_i":2002 }] } }

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