Workshop on Computational Chemistry and Machine Learning for Chemical Physics

Share this page

CY Cergy Paris Université (Neuville) on June 12-13, 2025

Workshop Objectives:

Bring together researchers and students interested in computational chemistry and physics.
Present a series of invited talks from experts in the field, covering theoretical foundations, recent developments, and case studies.
Demonstrate the role of computational simulations in bridging theory and experiment.
Introduce emerging trends, including machine learning and AI-driven approaches in computational chemistry and physics.
Foster collaborations and knowledge exchange.
Discuss how to impulse a dynamic in this field at CYU and associated partners.
A tutorial session on Quantum Chemical Computations.

Schedule:

Thursday 12 June, 9h30 - 12h: Tutorial 1
Thursday 12 June, 14h - 17h: Scientific session
- Invited speakers to date: F. Gallier (Biocis), E. Masnada (LPPI), S. Perralta (LPPI), G. Trambly (LPTM), WMC Sameera (Chalmers Univ.)
- F. Dulieu (LIRA) & D. Kotzinos (ETIS) for discussion
Friday 13 June, 9h30 - 12h: Tutorial 2
Friday 13 June, 14h - 17h: Tutorial 3

Scientific committee:

WMC Sameera and F. Dulieu

Location:

On the Neuville Campus (Online tutorials can be proposed).
The Thursday afternoon scientific session will be held in room H008 of the MIR (Maison Internationale de la Recherche).
Meals will be taken at the LIRA laboratory.

Scientific session program (Thursday 12 June, in person, Room H008)

14h00	Welcome, round table, and objectives of the session	François Dulieu
14h10	Computational Chemistry: a helping tool for (bio)organic chemists?	Florian Gallier
14h40	Case studies by DFT applied to photostimulable Surfaces	Sébastien Peralta
15h10	From Cosmic Dust to Molecules: Computational Approaches to Rationalize Interstellar Chemical Complexity	WMC Sameera
15h40	Coffee break
16h00	Machine Learning as a tool in astrochemistry	François Dulieu
16h20	Discussion : next steps?	D. Kotzinos, G. Trambly and all participants
16h50	Concluding remarks

Practical Sessions:

As part of the workshop, a tutorial session on Quantum Chemical Computations will be held at CY Cergy Paris Université (Neuville). This session (in person or online) will cover key computational chemistry techniques through hands-on training for beginners:

Setting up and running electronic structure calculations
Optimizing molecular geometries and analyzing vibrational spectra
Computing reaction pathways
Modeling spectroscopic properties
Multiscale methods

ORCA 6.0.1 electronic structure program will be used for the practical sessions.

Before the tutorial sessions begin, all participants are required to download and install the ORCA 6.0.1 program on their personal computers.

For detailed instructions, please refer to the following link: https://www.faccts.de/docs/orca/6.0/tutorials/first_steps/install.html
In addition, please install the Avogadro software (https://two.avogadro.cc/install/index.html), which will serve as the graphical interface for building and visualizing molecular structures.
Participants are expected to have the software installed and be ready to run calculations.
Only registered participants will receive ZOOM links to join the meetings, along with invitations to the Slack platform for instructions and information sharing.