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A Computational Study of the Reaction Between N(2D) and Simple Aromatic Hydrocarbons

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Computational Science and Its Applications – ICCSA 2023 Workshops (ICCSA 2023)

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Abstract

In this contribution, we will present a computational study of the reactions involving N(2D) and simple aromatic hydrocarbons, like benzene or toluene. The aim is to determine the chemical reactivity of N(2D) with aromatic species after previous investigations with aliphatic molecules, in order to establish which level of calculation is necessary to get reliable results.

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Acknowledgments

The authors acknowledge the MUR (Italian Ministry of University and Research) for "PRIN 2017" funds, project "MAGIC DUST" (Prot. 2017PJ5XXX_002).

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Authors and Affiliations

  1. DICA, Università di Perugia, 06125, Perugia, Italy

    Marzio Rosi

  2. CNR-SCITEC, 06123, Perugia, Italy

    Marzio Rosi

  3. DCBB, Università di Perugia, 06123, Perugia, Italy

    Nadia Balucani, Piergiorgio Casavecchia, Noelia Faginas-Lago, Luca Mancini & Gianmarco Vanuzzo

  4. Master-Tec srl, 06128, Perugia, Italy

    Dimitrios Skouteris

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  1. Marzio Rosi
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  2. Nadia Balucani
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  3. Piergiorgio Casavecchia
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  4. Noelia Faginas-Lago
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  5. Luca Mancini
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  6. Dimitrios Skouteris
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  7. Gianmarco Vanuzzo
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Corresponding author

Correspondence to Marzio Rosi .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  3. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Basilicata, Potenza, Italy

    Francesco Scorza

  6. University of Massachusetts Medical School, Worcester, MA, USA

    Yeliz Karaca

  7. Polytechnic University of Bari, Bari, Italy

    Carmelo M. Torre

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Rosi, M. et al. (2023). A Computational Study of the Reaction Between N(2D) and Simple Aromatic Hydrocarbons. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2023 Workshops. ICCSA 2023. Lecture Notes in Computer Science, vol 14105. Springer, Cham. https://doi.org/10.1007/978-3-031-37108-0_46

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  • DOI: https://doi.org/10.1007/978-3-031-37108-0_46

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