Zobrazeno 1 - 10
of 84
pro vyhledávání: '"Aude, Simon"'
Autor:
Rémi Bérard, Kremena Makasheva, Karine Demyk, Aude Simon, Dianailys Nuñez Reyes, Fabrizio Mastrorocco, Hassan Sabbah, Christine Joblin
Publikováno v:
Frontiers in Astronomy and Space Sciences, Vol 8 (2021)
Laboratory experiments are essential in exploring the mechanisms involved in stardust formation. One key question is how a metal is incorporated into dust for an environment rich in elements involved in stardust formation (C, H, O, Si). To address ex
Externí odkaz:
https://doaj.org/article/aa8f978869e14a37a11e11ec7051f1af
Autor:
Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Leo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon, Mathias Rapacioli
Publikováno v:
Advances in Physics: X, Vol 5, Iss 1 (2020)
The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodolo
Externí odkaz:
https://doaj.org/article/469a4c6bf9014d51a619a2500a228e59
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2023, 158 (11), pp.114308. ⟨10.1063/5.0139482⟩
Journal of Chemical Physics, 2023, 158 (11), pp.114308. ⟨10.1063/5.0139482⟩
International audience; Although clusters made of polycyclic aromatic hydrocarbon and water monomers are relevant objects in both atmospheric and astrophysical science, little is known about their energetic and structural properties. In this work, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84c76ec8b077b05586f3615771c4f9dd
https://hal.science/hal-04037323/document
https://hal.science/hal-04037323/document
Publikováno v:
Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, 2023, ⟨10.1051/0004-6361/202245472⟩
Astronomy and Astrophysics-A&A, 2023, ⟨10.1051/0004-6361/202245472⟩
Context. The assignment of the mid-infrared (mid-IR) emission features and plateaus observed in C-rich and H-rich regions of the interstellar medium (ISM) is still debated. Such mid-IR assignments must also be related to their contribution to the ext
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc8ad5ea07a00311be695f43f55c12a9
https://hal.science/hal-03954169
https://hal.science/hal-03954169
Autor:
Daniël Benjamin Rap, Aude Simon, Kim Steenbakkers, Johanna G.M. Schrauwen, Britta Redlich, Sandra Brünken
Publikováno v:
Faraday Discussions.
The cationic fragmentation products in the dissociative ionization of pyridine and benzonitrile have been studied by infrared action spectroscopy in a cryogenic ion trap instrument at the Free-Electron Lasers for...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2aba7b569f4059e1a9a685679218844f
https://doi.org/10.1039/d3fd00015j
https://doi.org/10.1039/d3fd00015j
Autor:
Shreyak, Banhatti, Daniël B, Rap, Aude, Simon, Heloïse, Leboucher, Gabi, Wenzel, Christine, Joblin, Britta, Redlich, Stephan, Schlemmer, Sandra, Brünken
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(44)
Polycyclic aromatic hydrocarbons (PAHs) are thought to be a major constituent of astrophysical environments, being the carriers of the ubiquitous aromatic infrared bands (AIBs) observed in the spectra of galactic and extra-galactic sources that are i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7b5e1e2070c668238b03e026b000a92a
https://pubmed.ncbi.nlm.nih.gov/36326610
https://pubmed.ncbi.nlm.nih.gov/36326610
Publikováno v:
Photochem
Photochem, 2022, 2 (2), pp.237-262. ⟨10.3390/photochem2020018⟩
Photochem; Volume 2; Issue 2; Pages: 237-262
Photochem, 2022, 2 (2), pp.237-262. ⟨10.3390/photochem2020018⟩
Photochem; Volume 2; Issue 2; Pages: 237-262
The interaction of polycyclic aromatic hydrocarbons (PAHs) with water is of paramount importance in atmospheric and astrophysical contexts. We report here a combined theoretical and experimental study of corannulene-water interactions in low temperat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d29de1a3c1aef38243c712f27149f3a
https://hal.science/hal-03689280/document
https://hal.science/hal-03689280/document
Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges
Autor:
Jesus Cerda Calatayud, Jérôme Cuny, Aude Simon, Narjes Ansari, Mathias Rapacioli, Ali Hassanali
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩
Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩
Theoretical description of liquids, especially liquid water, is an ongoing subject with important implications in various domains such as homogeneous catalysis; solvation of molecular, ionic, and biomolecular species; and reactivity. Various formalis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::429a4a701a3cc1afd20791136daada2f
https://doi.org/10.1021/acs.jpcb.0c04167
https://doi.org/10.1021/acs.jpcb.0c04167
Publikováno v:
The journal of physical chemistry. A. 125(25)
Carbon clusters exhibit a broad diversity of topologies and shapes, encompassing fullerene-like cages, graphene-like flakes, and more disordered pretzel-like and branched structures. Here, we examine computationally their infrared spectra in relation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59e00f936bb49b1e542895bc96232ac9
https://pubmed.ncbi.nlm.nih.gov/34138562
https://pubmed.ncbi.nlm.nih.gov/34138562
Autor:
Paula, Pla, Clément, Dubosq, Mathias, Rapacioli, Evgeny, Posenitskiy, Manuel, Alcamí, Aude, Simon
Publikováno v:
The journal of physical chemistry. A.
This work aims at exploring the potential energy surfaces of C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d17ebc14dd3405ec60f9b671771a07e3
https://pubmed.ncbi.nlm.nih.gov/34132096
https://pubmed.ncbi.nlm.nih.gov/34132096