Program

The summer school will start on Sunday 29/9 and will close on the evening of Friday 4/10.
A preliminary program is provided below.

SUNDAY 29/9
12:00 - 13:30Registration and Snacks
13:30 - 14:00Welcome by the organizers
14:00 - 15:30Introduction to Computational Chemistry (G. Bistoni & D. Pantazis)
15:30 - 16:00Coffee Break
16:00 - 18:30Introduction to ORCA & ORCA practical (F. Wennmohs)
18:30 - 21:00Dinner and welcome reception
MONDAY 30/9
09:00 - 10:30Ligand Field Theory (S. DeBeer)
10:30 - 11:00Coffee Break
11:00 - 12:30Optical Spectroscopy (F. Neese)
12:30 - 14:00Lunch
14:00 - 16:30Practical: Optical spectroscopy & LFT (D. Manganas)
16:30 - 17:00Coffee Break
17:00 - 18:30Magnetochemistry (T. Glaser)
18:30 - 19:30Dinner
TUESDAY 1/10
09:00 - 10:30Vibrational Spectroscopy (M. van Gastel)
10:30 - 11:00Coffee Break
11:00 - 12:30EPR Spectroscopy (F.Neese)
12:30 - 14:00Lunch
14:00 - 14:45High-frequency EPR for transition metal ions (A. Schnegg)
15:00 - 17:00Practical: Vibrational spectroscopy (M. van Gastel)
17:00 - 19:00Practical: Simulation of EPR spectra (A. Schnegg & E. Bill)
18:30 - 19:30Dinner and Poster Session
WEDNESDAY 2/10
09:00 - 09:45Crystallography (T. Weyhermüller)
10:00 - 10:45Magnetic Circular Dichroism Spectroscopy (F. Neese)
10:45 - 11:00Coffee break
11:00 - 12:30X-ray Spectroscopy (S. DeBeer)
12:30 - 14:00Lunch
14:00 - 16:30Practical: X-ray Spectroscopy
16:30 - 18:30Practical: Magnetochemistry (V. G. Chilkuri & E. Bill)
18:30 - 19:30Dinner
THURSDAY 3/10
09:00 - 10:30Reactivity (S. Ye & R. Björnsson)
10:30 - 11:00Coffee break
11:00 - 12:30Mössbauer Spectroscopy & Practical (E. Bill)
12:30 - 14:00Lunch
14:00 - 16:00Practical: EPR calculations (D. Pantazis)
16:30 - 18:30Practical: Reactivity (S. Ye & R. Björnsson)
18:30 - 19:30Dinner
FRIDAY 4/10
09:00 - 13:00Special Interest Lectures (more information coming soon)
13:00 - 14:00Lunch
14:00 - 16:00"Clinic" and/or Special Interest Lectures
16:30 - 17:30Closing Keynote Lecture (S. DeBeer)
18:00 - 21:00Farewell Dinner / BBQ

Topics

  • Introduction to Computational Chemistry
  • Introduction to the ORCA Program System
  • Ligand Field Theory
  • Optical Spectroscopy
  • Vibrational Spectroscopy
  • Magnetochemistry
  • Electron Paramagnetic Resonance Spectroscopy
  • X-ray Spectroscopy
  • Magnetic Circular Dichroism Spectroscopy
  • Mössbauer Spectroscopy
  • Reactivity
  • Crystallography

A series of Special Interest Lecture will also be offered on advanced topics of experimental techniques and computational methods.