Summer School 2015
Methods in Molecular Energy Research: Theory and Spectroscopy
August 30 - September 4 2015

The combination of spectroscopic techniques with high-level computation has evolved into a fundamental component of modern research in molecular sciences. This powerful synergy has already enabled and will continue to drive cutting-edge research in fields 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 basic practical skills required to achieve this combination in their own work.

The school is addressed to graduate students, post-doctoral scientists and researchers who want to understand how molecular theory and spectroscopy relate, who wish to enrich their studies, or who plan to actively expand their research into new challenging directions. The format of the school is equally appropriate for experimentalists who wish to incorporate theoretical input in their own research, and for participants who already have a background in computational chemistry and wish to learn how theory is used for predicting spectroscopic properties. Following the great success of the two previous schools, the 3rd Summer School on Molecular Theory and Spectroscopy is scheduled for August 30th to September 4th 2015. It will take place at the Science Park (Wissenschaftspark) of Gelsenkirchen, Germany.


The summer school will consist of morning lectures by top researchers on the various types of spectroscopy (EPR, UV/Vis, IR/Raman, XAS/XES, MCD, Mössbauer), as well as on introductory aspects of theoretical chemistry, ligand field theory and magnetism. Lectures are followed in the afternoon by practical sessions with hands-on computational exercises. Depending on individual interests, the participants may choose to attend optional special interest lectures on selected advanced topics of spectroscopic or computational techniques. A poster session will give the opportunity to discuss current research with the lecturers and other participants in the context of the summer school.

Keynote lectures

We are delighted to announce that Prof. William Tolman (University of Minnesota) and Prof. Stefan Grimme (University of Bonn) will deliver keynote lectures in the 2015 summer school.


The summer school is organized by Dr. Dimitrios A. Pantazis, Dr. Dimitrios Manganas, and Dr. Eckhard Bill of the Department of Molecular Theory and Spectroscopy at the Max Planck Institute for Chemical Energy Conversion.

International Max Planck Research School
This Summer School is also the kick-off event for the International Max Planck Institute on Reactive Structure Analysis for Chemical Reactions (IMPRS RECHARGE).

Watch our Summer School Film

Download poster:


Keynote lectures

William B. Tolman
University of Minnesota


Stefan Grimme
University of Bonn


Course lectures

Thorsten Glaser
University of Bielefeld


Felix Tuczek
University of Kiel


Frank Neese


Eckhard Bill


Serena DeBeer


Maurice van Gastel


 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.

Preliminary Program

Sunday 30/8
14:00 - 17:00 Registration and software installation
17:00 - 17:30 Welcome by the organizers and Frank Neese
17:30 - 18:30 Keynote lecture by William Tolman:
Copper-Oxygen Intermediates Relevant to Metalloenzyme Catalysis
18:30 - 19:30 Dinner
19:30 - Poster session and welcome reception
Monday 31/8
09:00 - 10:30 Introduction to Quantum Chemistry (Frank Neese)
10:30 - 11:00 Coffee break
11:00 - 12:30 Ligand Field Theory (Frank Neese)
12:30 - 14:00 Lunch
14:00 - 16:00 Introduction to ORCA (Frank Wennmohs)
16:00 - 16:30 Coffee break
16:30 - 18:30 ORCA practical session
18:30 - 19:30 Dinner
Tuesday 1/9
09:00 - 10:30 Spin Hamiltonians (Eckhard Bill)
10:30 - 11:00 Coffee break
11:00 - 12:30 Magnetochemistry (Thorsten Glaser)
12:30 - 14:00 Lunch
14:00 - 17:00 Practical sessions
17:00 - 17:30 Coffee break
17:30 - 18:30 Keynote lecture by Stefan Grimme:
Dispersion-corrected mean-field electronic structure methods
18:30 - 19:30 Dinner
19:30 - Poster session
Wednesday 2/9
09:00 - 10:30 EPR Spectroscopy (Maurice van Gastel)
10:30 - 11:00 Coffee break
11:00 - 12:30 Mössbauer Spectroscopy (Eckhard Bill)
12:30 - 14:00 Lunch
14:00 - 16:00 Practical sessions
16:00 - 16:30 Coffee break
16:30 - 18:30 Practical sessions and special interest lectures
18:30 - 19:30 Dinner
Thursday 3/9
09:00 - 10:30 X-ray Spectroscopy (Serena DeBeer)
10:30 - 11:00 Coffee break
11:00 - 12:30 Optical and MCD Spectroscopies (Felix Tuczek)
12:30 - 14:00 Lunch
14:00 - 16:00 Practical sessions
16:00 - 16:30 Coffee break
16:30 - 18:30 Practical sessions and special interest lectures
18:30 - 19:30 Dinner
19:30 - ORCA Q&A session
Friday 4/9
09:00 - 10:30 Vibrational Spectroscopy (Frank Neese)
10:30 - 11:00 Coffee break
11:00 - 12:30 Chemical Reactivity (Shengfa Ye)
12:30 - 14:00 Lunch
14:00 - 16:00 Practical sessions
16:00 - 16:30 Coffee break
16:30 - 18:30 Practical sessions and special interest lectures
19:00 - BBQ


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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!

* 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.

* 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".

* Supported operating systems are recent 64-bit versions of Windows, Mac OS-X, and Linux. Other operating systems and 32-bit versions of the above are not supported and will not work with the software provided at the summer school.

* The registration fee for the Summer School is € 150,-. Please make sure to pay the fees by July 15th.

* The registration fee includes: participation to all lectures and practical sessions, and all meals. Expenses for accommodation are not included. Participants are required to book their own hotel rooms. However, we did block a room contingent in two hotels in Gelsenkirchen until July, 5th; the IBIS and the InterCityHotel Gelsenkirchen. (Further information below.)

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


We recommend booking one of the following two hotels:

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: € 79,- (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: € 63,- / double room: € 73,- (incl. breakfast)

If you book a room in the IBIS or InterCityHotel, please state that you are a participant of the Max Planck Institute’s Summer School. The rooms are reserved until July, 5th.

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

Maritim Hotel Gelsenkirchen ****
Am Stadtgarten 1, 45879 Gelsenkirchen
SR/DR: from € 76,- (excl. 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)