CCEC 2026 – Toruń VeloxChem Workshop

14 – 18 September 2026

The goal of this workshop is to introduce computational methods that allow to:

• Predict real chemistry,
• Automatically identify transitions states for complex systems,
• Compute spectra of molecules in complex environments.

Workshop overview

Topics covered

Online (the week before the workshop)

• Installation
• Introduction to Python and Jupyter notebooks

Basic methods

• Basis sets
• DFT
• Environment: PCM and QM/MM

Regular thermochemistry

• Reaction energies
• Conformers
• Electrochemistry
• Molecular properties: partial charges, spin densities, orbitals
• Stability: Hydrogen bond dissociation energies

Exploring potential energy surfaces

• Stationary points (minima, transition states)
• Geometry optimization
• Zero-point vibrational enthalpy, Gibbs free energy

Spectroscopy

• UV/vis absorption, circular dichroism
• IR absorption, Raman spectroscopy
• Visualization (natural transition orbitals, transition diagrams, normal modes)

Workflows

• From reactants and products to reaction rates, concentration changes, and fingerprints in UV/vis or CD spectra

Registration – Open

There are 50 spots available for the workshop, filled on a first come first served basis. More information about the registration can be found here. Payment instructions and account number will be sent in a separate e-mail after the confirmed registration. After registration you will be able to also submit an abstract for a poster presentation.

REGISTER HERE

Contact us

For more information you can contact us at ccec@umk.pl.

Organizers

• Iulia Emilia Brumboiu
• Anna Kaczmarek-Kędziera
• Mårten Ahlquist
• Patrick Norman