Nombre de documents

48

CV de Andre Severo Pereira Gomes


Article dans une revue29 documents

  • Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, Andre Severo Pereira Gomes, et al.. On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2017, <10.1039/C6CP05429C>. <hal-01435717>
  • Małgorzata Olejniczak, Andre Severo Pereira Gomes, Radovan Bast. On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework. ArXiv e-prints, 2017. <hal-01442808>
  • 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-?. The Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124513. <10.1063/1.4944613>. <hal-01294362>
  • Rémi Maurice, Florent Réal, André 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>
  • Malika Denis, Morten S Nørby, Hans Jørgen Aa Jensen, André 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>
  • 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>
  • André 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>
  • Paweł Tecmer, Henk Van Lingen, Andre 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>
  • Sebastian Höfener, André 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>
  • Andre Severo Pereira Gomes, Christoph Jacob. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems. Annual Reports Section C (Physical Chemistry), 2012, 108, pp.222. <10.1039/C2PC90007F>. <hal-00820865>
  • Christoph Jacob, S. Maya Beyhan, Rosa Bulo, Andre 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>
  • 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>
  • Paweł Tecmer, André 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>
  • André 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>
  • 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>
  • Kenneth Dyall, Andre 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>
  • Andre 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>
  • Andre 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>
  • Ivan Infante, Andre 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>
  • Andre 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, Andre 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>
  • Andre 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>
  • Andre 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>
  • Andre 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>
  • Andre 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>
  • Andre 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 congrès4 documents

  • Andre Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast. Progress on FDE second-order magnetic properties. 19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. 2016, <http://www.diracprogram.org/doku.php?id=meeting2016>. <hal-01325787>
  • Avijit Shee, Andre 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. 2016, <http://www.diracprogram.org/doku.php?id=meeting2016>. <hal-01325793>
  • Valérie Vallet, Małgorzata Olejniczak, Florent Réal, Andre 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. 2015. <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. 2014. <hal-01218767>

Poster14 documents

  • 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, <http://icr-amu.cnrs.fr/tct/esbs2016/>. <hal-01391147>
  • Sophie Kervazo, Florent Réal, Andre 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, <http://istcp-2016.org>. <hal-01352696>
  • 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>
  • 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>
  • 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>
  • 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>
  • 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, <http://www.mqm2013.ethz.ch/Welcome>. <hal-01273525>
  • 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, <http://www.mqm2013.ethz.ch/Welcome>. <hal-01077537>
  • 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-01077534>
  • 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, <http://www.ipc.kit.edu/stc2012/>. <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, <http://www.colorado.edu/chemistry/icqc2012/>. <hal-01273515>
  • 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, <http://www.mines-nantes.fr/fr/Actualites/Accueil/4-et-5-octobre-Les-XIIIemes-Journees-Nationales-de-Radiochimie>. <hal-01273504>
  • Andre Severo Pereira Gomes, Christoph Jacob, 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, <http://www.ipc.kit.edu/stc2012/>. <hal-01273509>

Chapitre d'ouvrage1 document

  • 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>