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 downlaod ORCA you have to register in the ORCA-Forum.
Dimitrios A. Pantazis, Serena DeBeer and Eckhard Bill
Further information on speakers and program will follow soon.
Introduction to quantum and computational chemistry
Introduction to the ORCA program system
Ligand field theory
X-ray absorption and X-ray emission spectroscopy
Electron paramagnetic resonance spectroscopy
Nuclear magnetic resonance spectroscopy
Reactivity and Kinetics
Some basic familiarity with the fundamentals of electronic structure, molecular orbital theory and spectroscopy at the typical undergraduate chemistry level is expected in order to maximally benefit from these lectures.
Every afternoon the participants can choose among the many practical sessions that will be offered at the summer school under the guidance of teams of tutors. Practical sessions will focus on topics related to the main lectures listed above and will involve quantum chemical calculations, numerical problems, and spectroscopic simulations that will be performed on the students’ laptops using ORCA and other supporting software provided by the organizers.
Please note that all practicals are computer-based. There is no lab-based component in this summer school. Our summer school attracts participants from all fields of the chemical sciences, therefore familiarity with computational chemistry is neither expected nor required. However, it could make participation in the practical sessions easier, so we encourage all participants, regardless of their background, to download and install ORCA on their laptops, familiarize themselves with some basic concepts used in computational chemistry, and to follow some very basic examples from the manual before joining the summer school.
Special interest lectures
In addition to the main lectures listed above, a number of special interest lectures will be offered to groups of participants who are interested in a specialized theoretical / spectroscopic topic or a particular technique. The level of these lectures is advanced and therefore they are strictly optional!
Topics covered in special interest lectures may include: Magnetic circular dichroism, Theoretical spectroscopy beyond DFT, Effective Hamiltonians, Advanced ligand field theory, Advanced EPR methods, Introduction to multireference theory, QM/MM calculations with ORCA, and Resonant inelastic X-ray scattering.
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.
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Registration will close on June 30th. We can admit 90 people. If you register after the deadline or after the maximal number of participants is reached, your name will be put on a waiting list.
Fees: Fees for the Summer School have to be paid until July 15th.
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.
Conditions of participation
1. There are four steps of registration for the event:
You register through the online form.
You will receive a confirmation via email that your registration is confirmed pending payment.
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.
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) http://www.maritim.de
Hotel am Stern *
Bismarckstr. 70, 45888 Gelsenkirchen
SR: from € 50,- DR: from € 70,- (incl. breakfast) http://www.am-stern.de
* 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.
* 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".