Workshop on Computational Chemistry and Machine Learning for Chemical Physics

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

Location:

On the Neuville Campus (Online tutorials can be proposed). The room will depend on the number of participants.
 

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.
 

Registration:

Registration is free but required.

Register for the workshop
List of participants