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A Bond-Bond Portable Approach to Intermolecular Interactions: Simulations for N-methylacetamide and Carbon Dioxide Dimers

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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

In this paper we present two applications of a recently developed method for obtaining analytical potential energy surfaces describing the intermolecular interaction of pairs of molecules made up of three or more atoms. The method is based on an empirical formulation of the intermolecular terms of the potential based on the idea that pairwise interaction terms, usually appearing in the many-body expansion of the potential energy, must be referred to pairs of interacting centers (group of atoms and/or bonds) of the molecular monomers, rather than, as traditionally done, to atomic centers. Such representation is incorporated in a grid empowered molecular simulator and coupled with dynamical calculations to evaluate observable properties of a simple CO2 dimer and a more complex chemical system (the N-methylacetamide dimer).

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Universita’ di Perugia, Perugia, Italy

    Andrea Lombardi, Noelia Faginas Lago, Antonio Laganà & Fernando Pirani

  2. Department of Civil and Environmental Engineering, Universita’ di Perugia, Perugia, Italy

    Stefano Falcinelli

Authors
  1. Andrea Lombardi
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  2. Noelia Faginas Lago
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  3. Antonio Laganà
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  4. Fernando Pirani
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  5. Stefano Falcinelli
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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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Lombardi, A., Lago, N.F., Laganà, A., Pirani, F., Falcinelli, S. (2012). A Bond-Bond Portable Approach to Intermolecular Interactions: Simulations for N-methylacetamide and Carbon Dioxide Dimers. 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_30

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  • DOI: https://doi.org/10.1007/978-3-642-31125-3_30

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-31124-6

  • Online ISBN: 978-3-642-31125-3

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