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.

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Exploring Molecular Systems at the Atomic Scale
Computational chemistry stands at the crossroads of chemistry and physics, offering a window into the atomic-scale behavior of molecules, their assemblies, and their transformations through reactions, dynamics, and light–matter interactions.
Recent advances in hardware and software have revolutionized our ability to model, simulate, and visualize chemical phenomena — from IR and UV spectra to complex reaction mechanisms. Yet, limited training in specialized tools still hinders broader adoption, highlighting the need for more accessible and interactive learning environments.
Jupyter Notebooks Tools
Jupyter Notebooks, integrated with platforms such as VeloxChem and Gromacs, create an intuitive and engaging space for exploring molecular behavior in real time. Participants gain hands-on experience visualizing electronic transitions, conformational dynamics, and other key processes as they unfold.
A Thematic School for Deep Learning
The thematic school format fosters both understanding and mastery of computational chemistry methods. 
Combining theory with intensive practice, participants progress step by step under direct expert guidance — learning not only how to use advanced tools, but why they work.
An Immersive and Collaborative Experience
Beyond traditional lectures, this immersive approach encourages participants to experiment interactively, ask real-time questions, and collaborate with peers facing similar challenges. By bringing together researchers from diverse disciplines, the program sparks interdisciplinary dialogue, strengthens computational skills, and builds a community ready to advance molecular science.