Quantum Chemistry with Jupyter Notebooks : eChem workshop in Marseille 2026
17-22 mai 2026
The workshop will take place at the "Espace Pouillon" on the St Charles campus of Aix-Marseille University. - Marseille (France)
Computational chemistry, positioned at the interface of chemistry and physics, enables the atomic-scale study of molecular systems, their assemblies, and their evolution through reactions, dynamics, and wave–molecule interactions. Advances in hardware and software facilitate the modeling, simulation, and visualization of chemical phenomena and spectra (IR, UV), offering deeper insight into complex processes. Yet, limited training in specialized software restricts broader use, underscoring the importance of making computational tools more accessible for students and researchers. Jupyter Notebooks, especially those integrating VeloxChem/Gromacs, provide a pedagogically effective environment for interactive, real-time graphical exploration of fundamental concepts. The training aims to provide participants with modern tools that enhance their studies through real-time visualization of phenomena such as electronic transitions and conformational spaces. A thematic school format is particularly suited for deep learning and dissemination of computational chemistry methods, emphasizing immediate visualization of results. By combining theoretical instruction with intensive practical sessions, participants progressively master complex tools with direct expert guidance. This immersive structure ensures effective skill development, as learners have sufficient time to understand concepts and apply them interactively. Beyond traditional demonstrations, the school enables participants to directly manipulate software, ask real-time questions, and exchange with peers facing similar challenges. It also fosters interdisciplinary dialogue by bringing together researchers from diverse backgrounds around shared methodologies. Ultimately, by strengthening the training of researchers and doctoral students, the school contributes to building a community of users and stimulating new collaborations.
Discipline scientifique :
Lieu de la conférence