Molecular Excited States (MolEx) Workshop

Nicolaus Copernicus University in Toruń, 09/06/2025-13/06/2025

General description:

Growing interest in the developments of the devices and techniques using light for the biomedical and technological applications such as photovoltaics, OLED, photodynamic therapy or bioimaging requires the precise control of the photophysical behaviour of the molecular components of these systems and the abilities to predict the pathways of photochemical reactions. Thus, the MolEx workshop is devoted to the theoretical modeling of the excited states of chemical molecules. It aims in providing a vivid picture of the available approaches and tools for the description of the photophysical and photochemical processes starting from the high-level static ab initio calculations via the molecular dynamics simulations in excited state to the application of machine-learning tools for acceleration of the simulations.

Covered topics:

• static ab initio calculations for electronic excited states: DFT and WFT approaches including the multiconfigurational treatment, calculation of the energy and exploration of the potential energy surface in excited electronic states;

• excited state mixed quantum-classical dynamics;

• introduction to machine-learning models with particular focus on the excited state calculations
  
  

Target group:

• PhD students, master students, academic staff from the fields of chemistry, physics, natural sciences etc.;

• required basic knowledge on organic chemistry, physical chemistry, computational chemistry;

• programming skills not required

Both scientific part of the workshop and the social events are planned to induce the networking and exchange of ideas between the participants and the tutors. Thus also the tutors and lecurers will take part in the whole workshop to share their expertise, but at the same time to improve their skills. Practical hands-on sessions will use mainly free software to allow participants to create and customize a comfortable working environment for conducting their own calculations.