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Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

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Computational Science and Its Applications – ICCSA 2012 (ICCSA 2012)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7333))

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Abstract

A Grid enabled implementation of the first two blocks of an ab initio simulator of molecular systems is described by considering as a benchmark case the N2(\({}^1{\Sigma}_g^+\)) + N2(\({}^1{\Sigma}_g^+\)) system. Following the related workflow and thanks to the use of the Grid, first a potential energy surface allowing the N atom reactive exchange has been generated by performing high level ab initio (MP2 and Coupled Cluster) calculations for a large number of geometries, then a global fit of the ab initio points has been performed.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Perugia, via Elce di Sotto, 8, 06123, Perugia, Italy

    Marco Verdicchio, Leonardo Pacifici & Antonio Laganà

Authors
  1. Marco Verdicchio
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  2. Leonardo Pacifici
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  3. Antonio Laganà
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Editor information

Editors and Affiliations

  1. Laboratory of Urban and Territorial Systems, University of Basilicata, 10, Viale dell’Ateneo Lucano, 85100, Potenza, Italy

    Beniamino Murgante

  2. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli 1, 06123, Perugia, Italy

    Osvaldo Gervasi

  3. Department of Cyber Security Science, Federal University of Technology, Gidan Kwano Campus, Minna, Nigeria

    Sanjay Misra

  4. Faculty of Engineering, Department of Electronics Engineering and Telecommunications, State University of Rio de Janeiro, Rua Sao Francisco Xavier, 524, 50. andar, sala 5145-F, Maracana, 20, 550-013, Rio de Janeiro, RJ, Brazil

    Nadia Nedjah

  5. Department of Production and Systems, University of Minho, Campus de Gualtar, 4710-057, Braga, Portugal

    Ana Maria A. C. Rocha

  6. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, Higashi-ku, 813-8503, Fukuoka, Japan

    Bernady O. Apduhan

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Verdicchio, M., Pacifici, L., Laganà, A. (2012). Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2012. ICCSA 2012. Lecture Notes in Computer Science, vol 7333. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31125-3_29

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  • DOI: https://doi.org/10.1007/978-3-642-31125-3_29

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-31124-6

  • Online ISBN: 978-3-642-31125-3

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