Andre Severo Pereira Gomes

CHARGE DE RECHERCHE EPST
andre_severo_pereira_gomes.jpg

Andre Severo Pereira Gomes

CHARGE DE RECHERCHE EPST

Publications

Article dans des revues

  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Accurate Predictions of Volatile Plutonium Thermodynamic Properties. Inorganic Chemistry, American Chemical Society, 2019, ⟨10.1021/acs.inorgchem.9b02096⟩. ⟨hal-02151801⟩
  • Johannes Tölle, André Severo Pereira Gomes, Pablo Ramos, Michele Pavanello. 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, Wiley, 2019, 119 (1), pp.e25801. ⟨10.1002/qua.25801⟩. ⟨hal-01892182⟩
  • 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, American Physical Society, 2018, 121, pp.266001. ⟨10.1103/PhysRevLett.121.266001⟩. ⟨hal-01913278⟩
  • 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. Journal of Chemical Physics, American Institute of Physics, 2018, 149, pp.174113. ⟨10.1063/1.5053846⟩. ⟨hal-01863470⟩
  • Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes. On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.8400-8415. ⟨10.1039/C6CP08561J⟩. ⟨hal-01442808⟩
  • Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, André Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩. ⟨hal-01435717⟩
  • Florent Réal, Andre Severo Pereira Gomes, Yansel Omar Guerrero Martínez, Nicolas Galland, Valérie Vallet, et al.. 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-?. Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124513. ⟨10.1063/1.4944613⟩. ⟨hal-01294362⟩
  • Malika Denis, Morten S Nørby, Hans Jørgen Aa Jensen, Andre Severo Pereira Gomes, Malaya K Nayak, et al.. Theoretical study on ThF+, a prospective system in search of time-reversal violation. New Journal of Physics, Institute of Physics: Open Access Journals, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩. ⟨hal-01153142⟩
  • Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies. Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩. ⟨in2p3-01123856⟩
  • Paweł Tecmer, André Severo Pereira Gomes, Stefan Knecht, Lucas Visscher. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes. Journal of Chemical Physics, American Institute of Physics, 2014, 141 (4), ⟨10.1063/1.4891801⟩. ⟨hal-01211303⟩
  • Andre Severo Pereira Gomes, Florent Réal, Renzo Cimiraglia, Valérie Vallet, Celestino Angeli, et al.. Electronic structure investigation of the evanescent AtO+ ion. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.9238. ⟨10.1039/C3CP55294B⟩. ⟨hal-01077517⟩
  • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Solvatochromic shifts from coupled-cluster theory embedded in density functional theory.. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (10), pp.104106. ⟨10.1063/1.4820488⟩. ⟨hal-00873300⟩
  • Andre Severo Pereira Gomes, Christoph R Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (36), pp.15153-62. ⟨10.1039/c3cp52090k⟩. ⟨hal-00873298⟩
  • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (4), pp.044104. ⟨10.1063/1.3675845⟩. ⟨hal-00787138⟩
  • André Severo Pereira Gomes, Christoph Jacob. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems. Annual Reports Section C: Physical Chemistry, Royal Society of Chemistry, 2012, 108, pp.222. ⟨10.1039/C2PC90007F⟩. ⟨hal-00820865⟩
  • Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes, Lucas Visscher. The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices. Journal of Chemical Physics, American Institute of Physics, 2012, 137, pp.084308. ⟨10.1063/1.4742765⟩. ⟨hal-00820866⟩
  • Paweł Tecmer, Andre Severo Pereira Gomes, Ulf Ekström, Lucas Visscher. Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (13), pp.6249-59. ⟨10.1039/c0cp02534h⟩. ⟨hal-00787143⟩
  • Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, et al.. Analysis of parity violation in chiral molecules.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (3), pp.864-76. ⟨10.1039/c0cp01483d⟩. ⟨hal-00760960⟩
  • Christoph Jacob, S. Maya Beyhan, Rosa Bulo, André Severo Pereira Gomes, Andreas Götz, et al.. PyADF -- A scripting framework for multiscale quantum chemistry. Journal of Computational Chemistry, Wiley, 2011, 32, pp.2328. ⟨10.1002/jcc.21810⟩. ⟨hal-00820863⟩
  • Frederic de Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, et al.. Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12 (31), pp.8792-803. ⟨10.1039/b925050f⟩. ⟨hal-00760991⟩
  • Andre Severo Pereira Gomes, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, et al.. The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (6), pp.064305. ⟨10.1063/1.3474571⟩. ⟨hal-00760969⟩
  • Kenneth 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, Springer Verlag, 2010, 125, pp.97. ⟨10.1007/s00214-009-0717-7⟩. ⟨hal-00820854⟩
  • André Severo Pereira Gomes, Kenneth 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, Springer Verlag, 2010, 127, pp.369. ⟨10.1007/s00214-009-0725-7⟩. ⟨hal-00820852⟩
  • 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, American Chemical Society, 2009, 113, pp.12504---12511. ⟨10.1021/jp903758c⟩. ⟨hal-00410184⟩
  • 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, Royal Society of Chemistry, 2008, 10, pp.5353. ⟨10.1039/b805739g⟩. ⟨hal-00820870⟩
  • 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, Springer Verlag, 2006, 115, pp.398. ⟨10.1007/s00214-006-0120-6⟩. ⟨hal-00820881⟩
  • André Severo Pereira Gomes, Rogerio Custodio. Polynomial expansion of basis sets: Alternatives to fully optimized exponents. Journal of Molecular Structure: THEOCHEM, Elsevier, 2006, 760, pp.39. ⟨10.1016/j.theochem.2005.11.002⟩. ⟨hal-00820883⟩
  • André Severo Pereira Gomes, Andre Merzky, Lucas Visscher. A Framework for Execution of Computational Chemistry Codes in Grid Environments. Lecture Notes in Computer Science, Springer, 2006, 3993, pp.97. ⟨10.1007/11758532_15⟩. ⟨hal-00820880⟩
  • Rogerio Custodio, André Severo Pereira Gomes, Fabricio Sensato, Julio Trevas. Analysis of the segmented contraction of basis functions using density matrix theory. Journal of Computational Chemistry, Wiley, 2006, 27 (15), pp.1822. ⟨10.1002/jcc.20514⟩. ⟨hal-00820873⟩
  • 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+. Journal of Chemical Physics, American Institute of Physics, 2006, 125, pp.074301. ⟨10.1063/1.2244564⟩. ⟨hal-00820872⟩
  • André Severo Pereira Gomes, Lucas Visscher. The influence of core correlation on the spectroscopic constants of HAt. Chemical Physics Letters, Elsevier, 2004, 760, pp.1. ⟨10.1016/j.cplett.2004.09.132⟩. ⟨hal-00820885⟩
  • André Severo Pereira Gomes, Pedro Vazquez, Lucimara Martins. TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS.. Química Nova, Sociedade Brasileira de Química, 2002, 25, pp.465. ⟨10.1590/S0100-40422002000300020⟩. ⟨hal-00820887⟩
  • André Severo Pereira Gomes, Rogerio Custodio. Exact Gaussian expansions of Slater-type atomic orbitals. Journal of Computational Chemistry, Wiley, 2002, 23, pp.1007. ⟨10.1002/jcc.10090⟩. ⟨hal-00820886⟩

Communication dans un congrès

  • 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. ⟨hal-02305367⟩
  • 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. ⟨hal-02157296⟩
  • 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. ⟨hal-02020843⟩
  • 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. ⟨hal-02166496⟩
  • 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. ⟨hal-01980637⟩
  • 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. ⟨hal-01922642⟩
  • 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, Villeneuve d'Ascq, France. ⟨hal-01904504⟩
  • 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. 10th International Conference on f-Elements (ICFE-10), Sep 2018, Lausanne, Switzerland. ⟨hal-01806858⟩
  • 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. ⟨hal-01811499⟩
  • 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. ⟨hal-01802451⟩
  • 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. ⟨hal-01790489⟩
  • 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. ⟨hal-01790488⟩
  • 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. AVS 64th International Symposium, Oct 2017, Tampa, United States. ⟨hal-01579915⟩
  • Avijit Shee, Trond Saue, Lucas Visscher, André Severo Pereira Gomes. Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods. 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01580807⟩
  • 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. REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. ⟨hal-01546526⟩
  • André Severo Pereira Gomes. Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework. XLIII Congrès des Chimistes Théoriciens d'Expression Latine, Jul 2017, Paris, France. ⟨hal-01546529⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Valérie Vallet. Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. ⟨hal-01536232⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Méthodes multi-références relativistes pour analyser les propriétés des systèmes fortement corrélés: oxydes de plutonium. Réunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France. ⟨hal-01525288⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides. The 47èmes Journées des Actinides, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland. ⟨hal-01486183⟩
  • Sophie Kervazo, Florent Réal, François Virot, Andre Severo Pereira Gomes, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides. Quatrième réunion annuelle du GDR ThéMS, Laboratoire PhLAM, UMR 8523 CNRS, Université de Lille, Dec 2016, Lille, France. ⟨hal-01472513⟩
  • Andre Severo Pereira Gomes. Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective. Physicochemical Colloquium, Technische Universität Braunschweig, Nov 2016, Braunschweig, Germany. ⟨hal-01472515⟩
  • André Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast. Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic Framework. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. ⟨hal-01471228⟩
  • André Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast. Progress on FDE second-order magnetic properties. 19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. ⟨hal-01325787⟩
  • Avijit Shee, André Severo Pereira Gomes, Lucas Visscher, Trond Saue. Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties. 19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. ⟨hal-01325793⟩
  • Valérie Vallet, Małgorzata Olejniczak, Florent Réal, André Severo Pereira Gomes. Accessing Properties of Large Actinide systems with Frozen-Density Embedding. Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States. ⟨hal-01265055⟩
  • Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. The role of spin-orbit coupling on the chemical bonding in At2 and AtO+: analysis via effective bond orders. WATOC 2014, Oct 2014, Santiago de Chile, Chile. ⟨hal-01218767⟩

Poster

  • 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. MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. 2018. ⟨hal-01811503⟩
  • 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. PPES2018 Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 2018. ⟨hal-01811502⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, Paul W. Ayers, Valérie Vallet, et al.. Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th) . REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017. ⟨hal-01546523⟩
  • Andre Severo Pereira Gomes. 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. JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Jun 2017, Paris, France. 2017. ⟨hal-01536234⟩
  • Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet. Probing the properties of gaseous radioelements oxides through modeling: The Plutonium Case. International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Mar 2017, Lille, France. 2017. ⟨hal-01494185⟩
  • Florent Réal, Sophie Kervazo, François Virot, Andre Severo Pereira Gomes, Valérie Vallet. Investigation of the spectroscopic and thermodynamics properties of gaseous plutonium oxides. Workshop Excited States Simulations: Bridging Scales, Nov 2016, Marseille, France. 2016. ⟨hal-01391147⟩
  • Sophie Kervazo, Florent Réal, André Severo Pereira Gomes, François Virot, Małgorzata Olejniczak, et al.. Relativistic correlated calculations of the thermodynamic properties of gaseous plutonium oxides. ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. 2016. ⟨hal-01352696⟩
  • Małgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes. Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework. 16th International Conference on Density Functional Theory and its Applications, Aug 2015, Debrecen, Hungary. 2015. ⟨hal-01653989⟩
  • Małgorzata Olejniczak, Andre Severo Pereira Gomes, Radovan Bast. Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework . 16th International Conference on Density Functional Theory and its Applications, Aug 2015, Debrecen, Hungary. 2015. ⟨hal-01265136⟩
  • Małgorzata Olejniczak, Andre Severo Pereira Gomes. Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework. Congrès 2015 de la Société Chimique de France, Jul 2015, Lille, France. 2015. ⟨hal-01265140⟩
  • Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from spin-orbit configuration interaction approaches. New Frontiers of Relativistic Quantum Chemistry, Jun 2015, Pekin, China. 2015. ⟨hal-01218757⟩
  • Andre Severo Pereira Gomes, Florent Réal, Valérie Vallet, Nicolas Galland, Celestino Angeli, et al.. Getting to know the enigmatic astatine: towards the theoretical modeling of astatine-contaning species in condensed phase. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. 2014. ⟨hal-01653983⟩
  • Małgorzata Olejniczak, Andre Severo Pereira Gomes. Calculation of nuclear magnetic resonance shielding tensor using frozen density embedding in the relativistic framework. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014), Sep 2014, Smolenice, Slovakia. 2014. ⟨hal-01265141⟩
  • Małgorzata Olejniczak, François Virot, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet. Theoretical modelling of optical and thermodynamical properties of actinide (U, Np, Pu,...) complexes. 46th Conference of the European Group on Atomic Systems, Jul 2014, Lille, France. 2014. ⟨hal-01265142⟩
  • Andre Severo Pereira Gomes, Florent Réal, Nicolas Galland, Valérie Vallet. Electronic structure investigation of the evanescent AtO+ ion. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01077537⟩
  • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01273525⟩
  • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 7th Molecular Quantum Mechanics, Jun 2013, Lugano, Switzerland. 2013. ⟨hal-01653974⟩
  • Julie Champion, M. Le Ferrec, Gilles Montavon, Florent Réal, Tarah Ayed, et al.. Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-). Les XIIIèmes Journées Nationales de Radiochimie, Oct 2012, Nantes, France. 2012. ⟨hal-01273504⟩
  • Andre Severo Pereira Gomes, Christoph Jacob, Florent Réal, Lucas Visscher, Valérie Vallet. Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273509⟩
  • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 48th Symposium on Theoretical Chemistry (STC 2012), Sep 2012, Karlsruhe, Germany. 2012. ⟨hal-01273512⟩
  • Sebastian Höfener, Andre Severo Pereira Gomes, Lucas Visscher. Towards an efficient ab-initio description of environment effects: Solvatochromic shifts from coupled-cluster theory embedded in density-functional theory. 14th ICQC (International Conference of Quantum Chemistry), Jun 2012, Boulder, United States. 2012. ⟨hal-01273515⟩

Chapitre d'ouvrage

  • Andre Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren, Valérie Vallet. Applied Computational Actinide Chemistry. Michael Dolg. Computational Methods in Lanthanide and Actinide Chemistry, John Wiley and Sons, pp.269-298, 2015, 9781118688304. ⟨10.1002/9781118688304.ch11⟩. ⟨hal-01218658⟩

Pré-publication, Document de travail

  • Małgorzata Olejniczak, André Severo Pereira Gomes, Julien Tierny. A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations. 2019. ⟨hal-02263579⟩

HDR

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