Main topics

Online sessions

On Wednesday, May 13th, two zoom sessions are organized to get prepared for the school Visio eee-eche-mmm

Quantum Chemistry session (9-12 am)

Martin VEROT will give a lecture on the basic concepts of quantum chemistry and Hartree-Fock/DFT theories. Attendees are expected to have knowledge on these topics; this session is intended to refresh their knowledge.

Jupyter Notebooks Trouble Shooting session (1pm)

Mathieu LINARES will answer attendees' questions, so our laptops will be ready to use on Monday 18th, at 9am.

Introduction to Jupyter Notebooks (Patrick Norman)

This session provides a hands-on introduction to Jupyter notebooks in the context of quantum chemistry. Participants will create their own notebook and write a few lines of code to run their first quantum chemistry calculations using VeloxChem. The notebook interface will be used to display computational results and visualize molecular structures interactively. 

Electronic Correlation (Patrick Norman)

This session is dedicated to electronic correlation in quantum chemistry and spans two half-day modules. It introduces the theoretical foundations of Hartree–Fock, Density Functional Theory, and Multi-Configuration Self-Consistent Field methods. Emphasis is placed on understanding the role of electron correlation and the strengths and limitations of each approach. 

Potential Energy Surface (Iulia Brumboiu, Mathieu Linares, Miquel Huix-Rotllant)

This session focuses on potential energy surfaces (PES) and their role in molecular modeling. Topics include geometry optimization, vibrational spectroscopy, classical force fields, and QM/MM embedding, with an introduction to their parametrization from quantum chemical calculations or neural network potentials. Applications to conformational searches and the determination of free energies will be discussed.

Aromaticity (Yannick Carissan)

This session is dedicated to aromaticity and its theoretical and computational characterization. Participants will learn how to compute magnetic criteria such as Nucleus Independent Chemical Shifts (NICS) and compute and visualize isotropic magnetic shielding (IMS) maps. Applications to planar and non-planar polycyclic aromatic compounds will be discussed. 

Spectroscopy (Mathieu Linares)

This session focuses on the computation of electronic UV–Vis spectra using quantum chemical methods. It introduces the calculation of absorption spectra and the determination of spectra averaged over molecular conformations. Applications to flexible molecular systems and the interpretation of spectral features will be discussed.