Week of Computational Chemistry and Machine Learning for Chemical Physics and related matters

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CY Cergy Paris Université (Neuville) on June 08-12, 2026

Following the success of the Workshop on computational chemistry and machine learning for chemical physics organized in 2025, the laboratory will host a full week dedicated to computational chemistry and machine learning for chemical physics and related matters.

This week will take place from the 8th to the 12th of June 2026, and will be split in two parts. The first part of the week will take the form of a 2 day-long conference, regrouping researchers in these fields, while the second half of the week will be dedicated to practicals, given by experts, and scientific collaborations for those interested.

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.

Invited Speakers:

Duncan Bossion, University of Rennes
Tanja Lamberts, Leiden University
German Molpeceres, Institute of Fundamental Physics, Madrid
Gunnar Nyman, University Of Gothenburg
Rita Prosmiti, Institute of Fundamental Physics, Madrid
Alejandro Rivero Santamaria, University of Lilles

Schedule:

The schedule communicated now is an early preview of the actual schedule and is subject to evolve. Please check back later for the accurate schedule

Monday, 8th of June, afternoon: Scientific sessions
Tuesday, 9th of June, entire day: Scientific sessions
Wednesday, 10th of June, morning: Scientific sessions
Thursday, 11th of June, entire day: Practicals
Friday, 12th of June, entire day: Practicals

Scientific Organizing Committee:

François Dulieu
Florian Gallier
Dimitrios Kotzinos
Michel Lorin
Sebastien Peralta
Guy Trambly De Laissardière
Llinersy Uranga Pina
Sameera WMC

Location:

Maison internationale de la recherche, Neuville campus
Adress: 1 Rue Descartes, 95000 Neuville-sur-Oise, France

Practical Sessions: (Placeholder, may be subject to changes)

During the last two days of the week, tutorial sessions covering computational chemical calculations and machine learning will be held at CY Cergy Paris Université (Neuville). These sessions (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.