Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials-Reference-Cited by-同舟云学术

Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials

Published:2017 Issue:3 Volume:19 Page:1884-1895
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hernández-Rojas J.¹²³^ORCID,Calvo F.⁴⁵⁶⁷,Niblett S.⁸⁹¹⁰¹¹^ORCID,Wales D. J.⁸⁹¹⁰¹¹

Affiliation:

1. Departamento de Física and IUdEA

2. Universidad de La Laguna

3. Spain

4. Laboratoire Interdisciplinaire de Physique

5. Université Grenoble Alpes and CNRS

6. 38402 St Martin d’Hères

7. France

8. Department of Chemistry

9. University of Cambridge

10. Cambridge CB2 1EW

11. UK

Abstract

Coarse-grained models developed for polycyclic aromatic hydrocarbons based on the Paramonov–Yaliraki potential have been employed to investigate the finite temperature thermodynamics, out-of-equilibrium dynamics, energy landscapes, and rearrangement pathways of the coronene octamer.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP07671H

Reference71 articles.

1. Interstellar Polycyclic Aromatic Hydrocarbon Molecules

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3. The Diffuse Interstellar Bands

4. Polycyclic aromatic hydrocarbons and the unidentified infrared emission bands - Auto exhaust along the Milky Way

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