Directed network topological indices for van der Waals complexes based on coupled cluster interaction energies

  1. Cristian R Munteanu 1
  2. Vanessa Aguiar-Pulido 2
  3. José Andrés Serantes 3
  4. Julian Dorado 1
  5. Humbert G. Díaz 4
  6. Alejandro Pazos 1
  7. Berta Fernández 5
  1. 1 Universidade da Coruña
    info

    Universidade da Coruña

    La Coruña, España

    ROR https://ror.org/01qckj285

  2. 2 University of Miami
    info

    University of Miami

    Coral Gables, Estados Unidos

    ROR https://ror.org/02dgjyy92

  3. 3 ndra Software Labs, A Coruña, Spain
  4. 4 Ikerbasque, Fundación Vasca para la Ciencia
    info

    Ikerbasque, Fundación Vasca para la Ciencia

    Bilbao, España

    ROR https://ror.org/01cc3fy72

  5. 5 Universidade de Santiago de Compostela
    info

    Universidade de Santiago de Compostela

    Santiago de Compostela, España

    ROR https://ror.org/030eybx10

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Book:
Topological Indices for Medicinal Chemistry, Biology, Parasitology, and Social Networks

Publisher: Research Signpost

ISBN: 978-81-7895-489-9

Year of publication: 2010

Pages: 35-52

Type: Book chapter

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Abstract

The theoretical study of van der Waals interactions by transforming the ab initio Coupled Cluster interaction energies of Ne-Ar, N2-Ar, acetylene-Ar, cyclopropane-Ar and fluorobenzene-Ar in complex networks is proposed. The topics include the general topology, the local structure (triadic census), the node degree distribution, and the shortest van der Waals dissociation paths. In addition, each real network is compared with a Barabasi–Albert network, a Kleinberg small world network, a 2D lattice network, an Erdos–Renyi network, and an Epsstein power law network. These results can originate future studies on van der Waals complex creation and stability, or on evaluation models for physical properties.