Schedule

Online sessions: Installation and tutorials

• Tuesday, 8 September: 10:00 - 12:00 (Installation, DCB)
• Thursday, 10 September: 09:00 - 12:00 (Python and Jupyter notebooks, DCB)

A zoom link will be sent to participants before 4 September 2026.

Monday 14 September

• 09.00 - 09.15: Welcome and introduction to the workshop (IEB)
• 09.15 - 10.30: Basis sets and density functional theory (PN)
• 10.30 - 11.00: Coffee break 
• 11.00 - 12.30: Density functional theory (continued, PN)
• 12.30 - 14.00: Lunch break 
• 14.00 - 15.30: Environment: QM/MM and CPCM (PN, IEB)
• 15.30 - 16.00: Coffee break 
• 16.00 - 17.00: Density analysis: charges, dipole moments, bond orbitals, and more (ML)

Tuesday 15 September

• 09.00 - 10.30: Thermochemistry:  reaction energies (MA)
• 10.30 - 11.00: Coffee break 
• 11.00 - 12.30: Thermochemistry: conformers (MA)
• 12.30 - 14.00: Lunch break 
• 14.00 - 15.30: Electrochemistry (MA)
• 15.30 - 16.00: Coffee break 
• 16.00 - 17.00: Molecular properties and stability (MA)

POSTER Session and DINNER

Wednesday 16 September

• 09.00 - 10.30: Coordinates, local expansion, special points on the PES (IEB)
• 10.30 - 11.00: Coffee break 
• 11.00 - 12.30: PES exploration: optimization and transition state search (IEB)
• 12.30 - 14.00: Lunch break 
• 14.00 - 15.30: Vibrational analysis and normal modes (IEB)
• 15.30 - 16.00: Coffee break 
• 16.00 - 17.00: Zero-point vibrational energy, enthalpy, and Gibbs free energy (MA)

Thursday 17 September

• 09.00 - 10.30: UV/vis spectroscopy and circular dichroism (PN)
• 10.30 - 11.00: Coffee break 
• 11.00 - 12.30: Visualization and analysis: NTOs, transition diagrams, and more (ML)
• 12.30 - 14.00: Lunch break 
• 14.00 - 15.30: Infrared and Raman spectroscopy (IEB)
• 15.30 - 19:00: Free time

19:00 WORKSHOP DINNER in the old town

Friday 18 September

• 09.00 - 10.30: Work on your own computational workflow
• 10.30 - 11.00: Coffee break 
• 11.00 - 12.30: Workflow (continued)
• 12.30 - 14.00: Lunch break 
• 14.00 - 16.00: Workflow (continued)
• Summary and farewell (+feedback qustionnaires, IEB)

Workflow topics – from reaction to spectra

1. For a selected reaction in solution (PCM solvation), find the TS, reaction rates and concentration changes, as well as the related spectral changes in the UV/vis absorption spectrum (led by MA).
2. For a selected racemization reaction, determine the expected spectral changes in the circular dichroism (CD) spectrum. Based on a given CD spectrum, identify the concentrations of S and R enantiomers (led by ML).