Summer School 2017
Electronic Structure and Spectroscopy of Transition Metal Complexes
September 3rd - September 9th 2017

Modern research in transition metal chemistry relies extensively on the use of high-level electronic structure theory and advanced spectroscopic methods. The ability to leverage the combination of molecular theory and spectroscopy is essential for driving cutting-edge research in all fields of transition metal science, ranging from inorganic chemistry to biochemistry and from catalysis to energy research. The goal of this summer school is to provide young scientists with the fundamental knowledge and practical skills to incorporate this powerful combination in their own research.

The school is addressed to graduate students, post-doctoral scientists, and senior researchers with either experimental (synthetic/spectroscopic) or theoretical background, who are interested in the deep connections between molecular electronic structure, magnetism, spectroscopy, and reactivity of transition metal complexes. The participants will have the opportunity to obtain knowledge and develop skills in the use of theory and computational chemistry to understand and predict spectroscopic properties of open-shell systems, enriching their view on how modern electronic structure methods are employed in transition metal research.


The summer school will combine lectures by top scientists on theoretical and computational chemistry, ligand field theory, magnetism, and various types of spectroscopy (UV/Vis, IR/Raman, XAS/XES, EPR, MCD, Mössbauer, etc), with practical sessions consisting of tutorials and hands-on computational exercises. The participants will be trained in the use of the ORCA quantum chemistry program.

A variety of optional special interest lectures will be offered to participants interested on advanced topics of spectroscopy, electronic structure theory, and quantum chemistry. A poster session will give the opportunity to discuss current research with the lecturers and other participants of the summer school.

To download ORCA you have to register in the ORCA-Forum.

Keynote Lecture

Karl Wieghardt


Dimitrios A. Pantazis, Serena DeBeer and Eckhard Bill

Keynote lectures

Karl Wieghardt

Course lectures

Frank Neese
MPI for Chemical Energy Conversion


Thorsten Glaser
University of Bielefeld


Serena DeBeer
MPI for Chemical Energy Conversion


Dimitrios A. Pantazis
MPI for Chemical Energy Conversion


Alexander Schnegg
Helmholtz Zentrum Berlin


Christophe Farès
MPI für Kohlenforschung


Eckhard Bill
MPI for Chemical Energy Conversion


Maurice van Gastel
MPI for Chemical Energy Conversion


Frank Wennmohs
MPI for Chemical Energy Conversion


Shengfa Ye
MPI for Chemical Energy Conversion


Dima Bykov
MPI for Chemical Energy Conversion

Thomas Weyhermüller
MPI for Chemical Energy Conversion


Mihail Atanasov
MPI for Chemical Energy Conversion


Dimitrios Manganas
MPI for Chemical Energy Conversion


Ben Van Kuiken
MPI for Chemical Energy Conversion


Christine Schulz
MPI for Chemical Energy Conversion


 The Science Park Gelsenkirchen is located at the heart of the main traffic network of the Ruhr Valley between motorways A40 and A42. It is also on the main Dortmund - Essen - Cologne rail network. The International Airport in Düsseldorf can be reached in 30 minutes by car or train. If you arrive by train you can take tram no. 302 from Gelsenkirchen mainline station to the Science Park. Alight at the "Wissenschaftspark" stop. Or if you prefer to come by foot, it's less than a 10 minutes walk from the mainline station to the Science Park.

Summer School Program – Updated on 23.6.2017

12:00 - 14:00 Registration
14:00 - 14:30 Welcome by the organizers
14:30 - 17:30 Introduction to ORCA (Frank Wennmohs) & ORCA practical
17:30 - 18:00 Coffee break
18:00 - 19:00 Opening Keynote lecture (Karl Wieghardt)
19:00 - 21:00 Dinner and welcome reception
09:00 - 10:30 Introduction to Computational Chemistry (Dimitrios Pantazis & Dima Bykov)
10:30 - 11:00 Coffee break
11:00 - 12:30 Ligand Field Theory (Serena DeBeer)
12:30 - 14:00 Lunch
14:00 - 15:30 Optical Spectroscopy (Frank Neese)
16:00 - 18:30 Practical Sessions
18:30 - 19:30 Dinner
09:00 - 10:30 Magnetochemistry (Thorsten Glaser)
10:30 - 11:00 Coffee break
11:00 - 12:30 Vibrational Spectroscopy (Maurice van Gastel)
12:30 - 14:00 Lunch
14:00 - 15:30 EPR Spectroscopy (Frank Neese)
15:30 - 16:00 Coffee break
16:00 - 18:30 Practical Sessions
18:30 - 19:30 Dinner
19:30 - 21:00 Poster session
09:00 - 10:30 X-ray Spectroscopy (Serena DeBeer)
10:30 - 11:00 Coffee break
11:00 - 12:30 Paramagnetic NMR of metal complexes (Christophe Farès)
12:30 - 14:00 Lunch
14:00 - 18:30 Practical Sessions
18:30 - 19:30 Dinner
09:00 - 10:30 Reactivity (Shengfa Ye)
10:30 - 11:00 Coffee break
11:00 - 11:45 Crystallography (Thomas Weyhermüller)
11:45 - 12:30 High-frequency EPR for transition metal ions (Alexander Schnegg)
12:30 - 14:00 Lunch
14:00 - 18:30 Practical Sessions / Special Interest Lectures
18:30 - 19:30 Dinner
09:00 - 10:30 Mössbauer Spectroscopy (Eckhard Bill)
11:00 - 13:00 Practical Sessions
13:00 - 14:00 Lunch
14:00 - 18:30 Practical Sessions / Special Interest Lectures
19:00 - 21:00 Evening BBQ
09:00 - 11:00 Practical Sessions / Special Interest Lectures
11:00 - 11:30 Coffee break
11:30 - 12:30 Closing Keynote Lecture (Serena DeBeer)
12:30 - Lunch & Farewell


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Editor responsible for the content of this Internet web site of the Max-Planck-Institut für Chemische Energiekonversion is
Christin Ernst
Max-Planck-Institut für Chemische Energiekonversion
Stiftstrasse 34-36
45470 Mülheim an der Ruhr

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© Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V., München. All rights reserved

Christin Ernst

MPI für Chemische Energiekonversion, Germany
Stiftstr. 34-36
45470 Mülheim a.d.Ruhr
Phone: +49 208 3063681
E-Mail :  E-Mail

We are sorry, registration is closed!

Fees: Fees for the Summer School have to be paid until July 15th at the latest.
Due to the high demand, we would appreciate if the fees are paid as soon as possible!

After this deadline your place will immediately go to another person from the waiting list.
Please note, it can take up to two weeks until the money is visible on our bank account. So, if you pay your fees close to the deadline, please send a receipt of your payment, in order to guarantee your place. Those who were admitted from the waiting list after the first payment deadline, will have to pay the fees until August 4th.

This year, we offer two different packages:

Regular Package:
500€ incl. teaching material, food & beverages during the Summer School.(Accommodation is not included. However, we reserved a contingent of rooms in two hotels – s. “Accommodation” below. And you can easily book a single or double room in these hotels (booking reference: “Max Planck”).
Of course, you are free to book any other accommodation you would like to.

All-round package:
893€ incl. teaching material, food & beverages, and accommodation. Please note: This offer is only for participants who need the accommodation costs included in the fees, in order to be reimbursed by their sending institution!
The organizers of the school are booking the rooms for you (if the fees have been paid within the deadline!). However, to avoid confusion and an immense administrative effort, we can only book single rooms, and only for 6 nights (3.-9.9.) in the Intercity Hotel Gelsenkirchen. If you want to share a room or need more or less nights, than please go for the “Regular Package”, and book a room on your own. This package is only valid as long as hotel rooms in the Intercity Hotel are available.

We are afraid, we cannot offer scholarships or any other kind of financial assistance for this school.

Conditions of participation

1. There are four steps of registration for the event:

  1. You register through the online form.
  2. You will receive a confirmation via email that your registration is confirmed pending payment.
  3. Please transfer the conference fee within the deadline. Your registration cannot be completed until the conference fee is received. If we have not received your payment by July 15th, your registration will be cancelled.
  4. We will confirm the receipt of your payment via email. This finalizes your registration.

2. We do not accept late registrations on site.

3. The conference fee cannot be paid on site.


We recommend booking one of the following two hotels:

Maritim Hotel Gelsenkirchen ****
Am Stadtgarten 1, 45879 Gelsenkirchen
Single room: € 63,- / double room: € 87,- (incl. breakfast)

InterCityHotel Gelsenkirchen ***
Ringstraße 1-3, 45879 Gelsenkirchen (900m to the Wissenschaftspark)
Tel: +49 (0) 209 9255 0
Fax: +49 (0) 209 9255 999
Single room: € 65,50 / double room: € 88,- (incl. breakfast)

If you book a room in the Maritim Hotel or InterCityHotel, please state that you are a participant of the Max Planck Institute’s Summer School. The rooms are reserved until August, 11th.

Of course, you are free to stay in any other location of your choice.
Other hotels are for instance:

IBIS Gelsenkirchen ***
Bahnhofsvorplatz 12, 45879 Gelsenkirchen (1,0 km to the Wissenschaftspark)
Tel: +49 (0) 209 170 2 - 0
Fax +49 (0) 209 20 98 82
Single room: € 69,- / double room: € 89,- (incl. breakfast)

St. Petrus **
Munckelstr. 3, 45879 Gelsenkirchen
SR/DR: from € 70,- (incl. breakfast)

Hotel am Stern *
Bismarckstr. 70, 45888 Gelsenkirchen
SR: from € 50,- DR: from € 70,- (incl. breakfast)

Additional Information

* The poster should be in the format DIN A 0 (84cm x 118cm, portrait format). Please bring a printed version, as it is not possible to print the poster on site.

* All participants are expected to bring their own laptop computers in order to take part in the practical sessions, all of which involve computational exercises. The organizers cannot provide any laptops to participants.

* All participants are asked to have ORCA installed on their laptops. To download ORCA please register in the ORCA-Forum.

* The participant must have full administrative access on his/her laptop, because software will be installed and configured for the purposes of the summer school.

* Although there are no formal minimal hardware requirements, the participant's laptop must be of recent make and reasonably powerful since the practical sessions involve calculations that may take too long or fail to complete within schedule on older computers or on "netbooks" / "ultrabooks".