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Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates

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Computational Science and Its Applications – ICCSA 2019 (ICCSA 2019)

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Abstract

The role of chirality in molecular collisions, in connection to chiral discrimination, lacks a striking experimental demonstration. This is due to difficulties in setting up apparatuses allowing for a strict control of the spatial distribution and alignment of the molecules and to lack of adequate theoretical and computational approaches to design experiments, anticipate results and interpret data. Here we illustrate a theoretical approach to the description of chiral effects in collisions to search for a stereo-directional origin of chiral discrimination.

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Acknowledgments

The authors acknowledge financial support from MIUR PRIN 2010-2011 (contract 2010ERFKXL\(\_\)002) and from “Fondazione Cassa di Risparmio di Perugia (Codice Progetto: 2015.0331.021 Ricerca Scientifica e Tecnologica)”. They also acknowledge the Italian Ministry for Education, University and Research, MIUR, for financial supporting through SIR 2014 “Scientific Independence for young Researchers” (RBSI14U3VF). Thanks are due to the Dipartimento di Chimica, Biologia e Biotecnologie dell’Università di Perugia (FRB, Fondo per la Ricerca di Base 2017) and to the MIUR and the University of Perugia for the financial support of the AMIS project through the program “Dipartimenti di Eccellenza”. A. L. acknowledges financial support from MIUR PRIN 2015 (contract 2015F59J3R\(\_\)002). A.L. thanks the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma, for allocated computing time.

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy

    Andrea Lombardi, Federico Palazzetti & Vincenzo Aquilanti

  2. Consortium for Computational Molecular and Materials Sciences (CMS)², Via Elce di Sotto, 8, 06123, Perugia, Italy

    Andrea Lombardi

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  1. Andrea Lombardi
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  2. Federico Palazzetti
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  3. Vincenzo Aquilanti
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Correspondence to Andrea Lombardi .

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Editors and Affiliations

  1. Covenant University, Ota, Nigeria

    Sanjay Misra

  2. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  3. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Saint Petersburg State University, Saint Petersburg, Russia

    Vladimir Korkhov

  6. Polytechnic University of Bari, Bari, Italy

    Carmelo Torre

  7. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  8. Monash University, Clayton, VIC, Australia

    David Taniar

  9. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  10. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

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Lombardi, A., Palazzetti, F., Aquilanti, V. (2019). Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11624. Springer, Cham. https://doi.org/10.1007/978-3-030-24311-1_30

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