Finite-temperature stability of hydrocarbons: Fullerenes vs flakes

Autor: Ariel Francis Perez-Mellor, Pascal Parneix, Florent Calvo, Cyril Falvo

Publikováno v: The Journal of Chemical Physics. 157:171102

The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon. Using parallel tempering Monte Carlo simulations e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c08b1a5dd8cf2f9138d795d90e34686
https://doi.org/10.1063/5.0122561

Extracting vibrational anharmonicities from short driven molecular dynamics trajectories

Autor: Loïse Attal, Florent Calvo, Pascal Parneix, Cyril Falvo, Romain Maupin

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (4), ⟨10.1007/s00214-021-02740-1⟩

Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution, we show how driven molecular dynamics trajectories can be used to extract anharmonicit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bdab35f221cd759ec7673b00eb2cff1
https://doi.org/10.1007/s00214-021-02740-1

Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump

Autor: Aude Simon, Emmanuel Dartois, Cyril Falvo, Clément Dubosq, Thomas Pino, Florent Calvo, Mathias Rapacioli

Publikováno v: Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2020, 634, pp.A62. ⟨10.1051/0004-6361/201937090⟩

Context. The UV bump observed in the interstellar medium extinction curve of galaxies has been assigned to π → π⋆ transitions within the sp2 conjugated network of carbon grains. These grains are commonly thought to be graphitic particles or pol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2148bb2d753476879bc9b5280c0d3e97
https://hal.archives-ouvertes.fr/hal-02419276/file/UV_Cn_rev_article-2.pdf

Mapping the structural diversity of C60 carbon clusters and their infrared spectra

Autor: Aude Simon, Pascal Parneix, Mathias Rapacioli, Cyril Falvo, Florent Calvo, Thomas Pino, Clément Dubosq

Publikováno v: Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2019, 625, pp.L11. ⟨10.1051/0004-6361/201834943⟩

The current debate about the nature of the carbonaceous material carrying the infrared (IR) emission spectra of planetary and proto-planetary nebulae, including the broad plateaus, calls for further studies on the interplay between structure and spec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a7b397c8eef2bd592a809c067b94920

Publisher's Note: 'Anharmonic vibrational spectroscopy of polycyclic aromatic hydrocarbons (PAHs)' [J. Chem. Phys. 149, 144102 (2018)]

Autor: Patrick Cassam-Chenaï, Cyril Falvo, Giacomo Mulas, Christine Joblin

Publikováno v: The Journal of chemical physics. 149(18)

While powerful techniques exist to accurately account for anharmonicity in vibrational molecular spectroscopy, they are computationally very expensive and cannot be routinely employed for large species and/or at non-zero vibrational temperatures. Mot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08e26e6846fa9208f5fa6956e70a8873
https://pubmed.ncbi.nlm.nih.gov/30316271