Welcome to the Computational PhotoChemistry Group GitHub repository. We are a research group focused on light-induced phenomena in molecules and materials, using the tools of theoretical and digital chemistry.

At the intersection of light and matter, we explore how molecules behave when excited by photons.
Our research aims to unravel fundamental mechanisms in:

• Photoinduced Electron and energy transfer processes
• Photoisomerization
• Photochemical reaction dynamics

By leveraging methods of theoretical chemistry (e.g., electronic structure theory, nonadiabatic dynamics) and digital chemistry (e.g., machine learning, data-driven modeling, cheminformatics), we decode complex photochemical behavior with atomistic detail.

Our mission is to advance understanding and control of photoinduced processes by:

• Developing and applying advanced computational models
• Integrating digital and data-centric methods in chemical research
• Supporting experimental photochemistry through predictive simulations
• Enabling rational design of light-driven systems with improved efficiency and sustainability

This repository hosts code, data, and digital tools developed by our group.
It reflects our commitment to open science and interdisciplinary collaboration in the fields of computational and digital chemistry applied to photochemical systems.

For more information, 🔗 visit our websites: