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L’IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems) is a federation of four laboratories (LCAR, LCPQ, LPCNO, LPT), in physics and fundamental chemistry whose research activities are supported both by the Université Paul Sabatier, the CNRS and INSA
Publications of 4 research laboratories
- Hal-LCAR. - Laboratory Collisions Clusters Reactivity, from 1990 until todays
- Hal-LCPQ. - Quantum Chemistry and Physics Laboratory, from 2007 until todays
- Hal-LPCNO. - Physics and Chemistry of Nano Objects Laboratory, from 2006 until todays
- Hal-LPT.- Theoretical Physics Laboratory, from 2003 until todays
Main advantages and functioning of Hal
Main advantages
- Long-term archiving, sustainability of the deposits
- Better visibility of the scientific productivity
- Open access, accessible everywhere
- Possibility of establishing lists of publications
Functioning
- The deposit of a document requires the agreement of its authors, and it must respect editor policy.
- If no agreement has been spent, deposit only the bibliographical note
- Beware ! Once a document is put online, it cannot be withdrawn. New versions may be added.
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To deposit a document
- Submit a new document
- If you submit for the first time Register
- Thesis must be deposited there: TEL (online thesis)
- Documentation Hal
- contact : documentation@irsamc.ups-tlse.fr
Last submission
[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
(24/11/2020)
Aiming at completing the sets of FCI-quality transition energies that we recently developed (
[hal-02530503] All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core
(24/11/2020)
[...]
[hal-03001653] Absolute measurements of the double differential electronic emission cross-sections of isolated pyrene molecule (C16H10) in interaction with keV protons
(23/11/2020)
Electronic emission of isolated Pyrene molecule induced by 50 to 125 keV protons has been investigated. The corresponding absolute double differential cross-sections (DDCS) have been measured at 35° from the incident proton beam axis. These complete measurements were compared to the simulations of emitted electrons spectra using a Semi-Classical Trajectory Monte-Carlo approach (SCTMC). The simulated SCTMC cross-sections show a reasonably good agreement with the measured ones.
[hal-03019022] Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations
(23/11/2020)
It is well established that amylose folds in a helix conformation in presence of lipids. Structural features of such molecular complexes are often analysed using 13C NMR spectroscopy. The large size of amylose used to make such analysis doesn't allow to unambiguously correlate structure of polymers and spectroscopic signals. We present structural analysis of small sized amyloses complexed to palmitic acid using classical molecular dynamics. 15 glucoses residues are necessary for the amylose to fold around the palmitic acid in a well-established helix conformation. Simulating 13C NMR spectra using quantum chemical DFT approach, we demonstrate that these spectra are affected by amylose size and specific intramolecular hydrogen bonds. By mean of theoretical NMR spectra of a 19-residues amylose, we precise the attribution of each characteristic resonances. One chemical shift that is usually attributed to a specific carbon may be related to the existence of different inter or intramolecular hydrogen bonds.
[hal-03017838] VUV photo processing of large cationic PAHs in astrophysical conditions: coupling a VUV source to the PIRENEA setup
(24/11/2020)
Studying the interaction of polycyclic aromatic hydrocarbons (PAHs) with UV and VUV light is crucial for the understanding of the physical and chemical evolution of the interstellar medium. Photo-processing by VUV irradiation leads to variation of the hydrogenation and ionization states of PAHs [1] and plays an important role in the heating of the gas [2]. Recent laboratory studies have shown that the VUV photoexcitation of large PAHs rather induces further ionization than fragmentation [3,4] and, more surprisingly, it can also induce non-statistical dissociation [5]. We have recently coupled a VUV source based on a Xe-Ar tripling cell to the PIRENEA (Piège à Ions pour la Recherche et l’Etude de Nouvelles Espèces Astrochimiques) setup which consists of a cryogenic (35 K) ion cyclotron resonance cell that is especially well suited to investigate ionization and dissociation on long timescales [1,5]. The produced VUV photons (10.5 eV) are sufficiently energetic to trigger dissociation in small/medium-size PAHs [6] and ionization in large PAH cations [4]. We present first measurements of VUV processing of several PAHs in a cryogenic and collisionless environment which is appropriate for interstellar conditions.