QUASAR
QUAntum chemical and experimental Spectroscopy of Astrochemical Reactive isomers
Supervisor: Marie-Aline MARTIN-DRUMEL | Employer: Universté Paris-Saclay | 3i dimension: interdisciplinary;international 📥 QUASAR
Contact: marie-aline.martin@universite-paris-saclay.frAbstract: The project aims to uncover reactive isomers of astrophysical relevance by combining high-resolution laboratory spectroscopy with advanced quantum chemical calculations. This work incorporates high-level quantum chemical models to guide experimental detection and spectral assignment of reactive molecular species. The PhD fellow will conduct both the quantum calculations and laboratory spectroscopic characterization of selected isomeric families expected to be abundant in space but lacking experimental data. These new spectra will then support astronomical collaborators in targeted searches within existing radio to submillimeter wave surveys. By merging experimental and theoretical molecular science, the project will deliver essential spectroscopic data to improve astrochemical models, while offering the fellow comprehensive training in quantum chemistry and gas-phase molecular spectroscopy.
Project Objectives
The QUASAR PhD project fully meets the interdisciplinary and international requirements of the MSCA COFUND program. Its core scientific objective—detecting and characterizing reactive interstellar isomers—relies on the integration of two distinct yet complementary approaches: high-resolution rotational spectroscopy (experiment) and high-level quantum chemical calculations (theory). While both fall under molecular physics and physical chemistry, they represent different scientific cultures with their own methods and training paths. The interdisciplinarity in QUASAR thus stems from uniting experiment and theory to solve a frontier problem in astrochemistry. The international dimension is ensured through a mandatory 12-month secondment at the University of Bologna (Italy), under Prof. Cristina Puzzarini. The fellow will be trained in advanced quantum chemical methods (e.g. CCSD(T)/F12 via CFOUR) and exposed to experimental techniques including flash-vacuum pyrolysis and microwave spectroscopy. The Bologna host is affiliated with a Chemistry doctoral school, while the home institution, ISMO (Université Paris-Saclay), belongs to a Physics doctoral school (EDOM), reinforcing the project's interdisciplinary scope across institutional boundaries. Short research visits to other French or international partners may occur throughout the project, supporting methodological transfer and broadening the fellow's network across laboratory astrophysics, computational chemistry, and observational astronomy. Expected outcomes include: (i) a researcher trained in both theoretical and experimental molecular science; (ii) transfer of experimental know-how (e.g. flash pyrolysis) from Bologna to ISMO; and (iii) publicly available spectroscopic datasets and publications, reinforcing European excellence in laboratory astrophysics. The project aligns directly with the goals of LIGHT in Paris by promoting excellence, mobility, and cross-disciplinary training in the sciences of light.
Host Laboratory: ISMO 3i Host Laboratory: Department of Chemistry "Giacomo Ciamician", University of Bologna
Specific skills and requirements
Pre-requisite: TO BE UPDATED - REFER TO PDF
Advantageous: TO BE UPDATED - REFER TO PDF
Biographies
Thesis Director Short Bio: Marie-Aline Martin-Drumel is a French molecular physicist specializing in the spectroscopy of gas-phase molecules of astrophysical interest. She is a scientist at the French National Center for Scientific Research (CNRS) affiliated with the Institute of Molecular Sciences of Orsay (ISMO), Université Paris-Saclay since 2017. She earned her Ph.D. in physics, in 2019, from the Université Paris Sud under Philippe Bréchignac and Olivier Pirali. She performed three post-doctoral research stays at the Laboratory of Atmospheric Physical-Chemistry (LPCA), University of Littoral Cote d'Opale (group of Prof. Gaël Mouret), the I. Physikalisches Institut, University of Cologne (group of Prof. Stephan Schlemmer), and the Center for Astrophysics | Harvard & Smithsonian (group of Dr. Michael McCarthy). She is a recipient of the CNRS bronze medal (2021) and the PI of two ANR grants.
3i Co-supervisor Short Bio: Cristina Puzzarini is a Full Professor in Physical Chemistry at the Department of Chemistry 'Giacomo Ciamician', Università di Bologna. She holds an MSc (cum laude, 1993) and a PhD in Chemistry (1997) from the same institution. Since 2018 she has served as Full Professor, after earlier roles as Assistant and Associate Professor at Bologna. Her research focuses on quantum-chemical determination of structural, molecular and spectroscopic properties, high-resolution rotational spectroscopy, and astrochemistry. She currently serves as Chief Editor of the Astrochemistry section of Frontiers in Astronomy and Space Sciences. Her work spans theoretical and experimental methods to explore molecules of interest in the interstellar medium, combining quantum chemistry with laboratory spectroscopy to deliver precise molecular data for astronomical applications.
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