Electronic Structure and Excited States of the Collision Reaction O(

Autor: Francesco, Talotta, Sabine, Morisset, Nathalie, Rougeau, David, Lauvergnat, Federica, Agostini

Publikováno v: The journal of physical chemistry. A. 125(28)

We present a study of the O(

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0f31931ab4298ea524ab1e661a80c328
https://pubmed.ncbi.nlm.nih.gov/34259520

Internal Conversion and Intersystem Crossing with the Exact Factorization

Autor: Nathalie Rougeau, David Lauvergnat, Federica Agostini, Sabine Morisset, Francesco Talotta

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (8), pp.4833-4848. ⟨10.1021/acs.jctc.0c00493⟩

International audience; We present a detailed derivation of the generalized coupled-trajectory mixed quantum classical (G-CT-MQC) algorithm based on the exact factorization equations. The ultimate goal is to propose an algorithm that can be employed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a35b98cf2b4fc62a70540bbbdfe3eb68
https://hal.archives-ouvertes.fr/hal-02948250

Reactivity of coronene with O-atoms, a possible route to ketene in the interstellar medium

Autor: Stéphanie Cazaux, Nathalie Rougeau, Leon Boshman, François Dulieu, Dominique Teillet-Billy, Abdi-Salam Ibrahim Mohamed, S. Baouche, Sabine Morisset

Publikováno v: Molecular Astrophysics
Molecular Astrophysics, Elsevier, 2019, pp.100054. ⟨10.1016/j.molap.2019.100054⟩
Molecular astrophysics, 17:100054. Elsevier

PAHs are one of the important components of the carbonaceous matter of the Universe. They are not detected in the darkest regions of the Interstellar Medium and one possible reason could be their chemical transformation through gas phase reactions In

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5db4fbcc701f7a246cc30802fa62e27e
https://doi.org/10.1016/j.molap.2019.100054

The sequence to hydrogenate coronene cations: A journey guided by magic numbers

Autor: G. Reitsma, Dominique Teillet-Billy, Stéphanie Cazaux, Leon Boschman, Nathalie Rougeau, Sabine Morisset, Ronnie Hoekstra, Marco Spaans, Thomas Schlathölter

Publikováno v: Scientific Reports
Scientific Reports, Nature Publishing Group, 2016, 6 (1), ⟨10.1038/srep19835⟩
Scientific Reports, 6:19835. Nature Publishing Group

The understanding of hydrogen attachment to carbonaceous surfaces is essential to a wide variety of research fields and technologies such as hydrogen storage for transportation, precise localization of hydrogen in electronic devices and the formation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::761989cc06068c4bd514e63fa973ac17
https://hal.archives-ouvertes.fr/hal-02100705

On the PES for the interaction of an H atom with an H chemisorbate on a graphenic platelet

Autor: V. Sidis, Dominique Teillet-Billy, Nathalie Rougeau

Publikováno v: Physical chemistry chemical physics : PCCP. 13(39)

Motivated by the problem of H(2) formation in diffuse clouds of the interstellar medium (ISM), we study the effect of including van der Waals-type corrections in DFT calculations on the entrance PES of the Eley-Rideal reaction H(b) + H(a)-GR → H(b)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2187ad9aa559541034fa617e089d856
https://pubmed.ncbi.nlm.nih.gov/21892489