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Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures

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Computational Science and Its Applications – ICCSA 2017 (ICCSA 2017)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 10406))

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Abstract

The Grid Empowered Molecular Simulator GEMS enabling fully ab initio virtual experiments through rigorous theoretical and computational procedures has been upgraded with a novel scheme for automated generation of three-atom potential energy surfaces. The scheme is based on a space-reduced formulation of the so-called bond-order variables allowing for a balanced representation of the attractive and repulsive regions of a diatom configuration space. The deployment and use of the resulting upgraded machinery on distributed and cloud computing infrastructures is also discussed.

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Notes

  1. 1.

    A Fortran computer program for constructing SRBO grids is available at http://www.srampino.com/code.html#Pestk or upon request to info@srampino.com.

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Acknowledgments

The authors acknowledge financial support from EGI Inspire contract 261323, MIUR PRIN grant 2008 KJX4 SN_003, ESA ESTEC 21790/08/NL/HE and ITN-EJD-642294_TCCM. Thanks are also due to CINECA and COMPCHEM for computer time allocation, and to Mirko Mariotti, Giuseppe Vitillaro, Manuel Ciangottini and Daniele Spiga for technical support and helpful discussions.

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Authors and Affiliations

  1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 05126, Pisa, Italy

    Sergio Rampino

  2. Dipartimento di Farmacia, Università degli Studi ‘G. D’Annunzio’, Via dei Vestini 31, 66100, Chieti, Italy

    Loriano Storchi

  3. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy

    Antonio Laganà

Authors
  1. Sergio Rampino
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  2. Loriano Storchi
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  3. Antonio Laganà
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Corresponding author

Correspondence to Sergio Rampino .

Editor information

Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Trieste, Trieste, Italy

    Giuseppe Borruso

  5. Polytechnic University of Bari, Bari, Italy

    Carmelo M. Torre

  6. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  7. Monash University, Clayton, Victoria, Australia

    David Taniar

  8. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  9. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  10. University of Trieste, Trieste, Italy

    Alfredo Cuzzocrea

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Rampino, S., Storchi, L., Laganà, A. (2017). Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2017. ICCSA 2017. Lecture Notes in Computer Science(), vol 10406. Springer, Cham. https://doi.org/10.1007/978-3-319-62398-6_5

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  • DOI: https://doi.org/10.1007/978-3-319-62398-6_5

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