Network wide Training Course -MARIAPFARR 2014

Electronic and Nuclear Relaxation, and Electronic Structure Calculation

February 22-24, 2014

Mariapfarr, Austria

Mariapfarr_Winter01

(in coordination with the 7th annual workshop on Modern Methods in Quantum Chemistry)

Details:

Content

The physical and quantum chemical background of NMR shifts of paramagnetic compounds will be discussed. One aim is to build improved bridges between the standard interpretation framework used traditionally in the pNMR field and more recent developments in physical formalism and quantum-chemical methodology. Additionally, a modern view of relaxation in pNMR spectroscopy will be given.

Participation

There are no formal registration fees for this training course.  However there is a limited number of participant spaces available.  Therefore you are asked to provide a current CV and  a reference letter from your supervisor to support your registration.  Registration can be found on this page further down.

The hotel and food costs (please note that the hotel is half pension, breakfast and dinner) will be at the expense of the participant.  Please see the accommodation prices further down.

Program

General:

  • Arrival-February 21 (evening)
  • Scientific Program-February 22, 23, 24 and 25 (morning)
  • Departure-February 25

Speakers:

  • Giacomo Parigi
    CERM, Florence, Italy
    1) Introduction to paramagnetic NMR
    2) Pseudocontact shifts and paramagnetic residual dipolar couplings for structure calculations
  • Jozef Kowalewski
    Stockholm University, Stockholm, Sweden
    1) Introduction to NMR relaxation
    2) Nuclear and electron spin relaxation in paramagnetic systems
  • Martin Kaupp, Ladislav Benda
    Technische Universität Berlin, Germany
    1) Basics on quantum chemical methods
    2) Basics on perturbation theory methods for the quantum-chemical calculation of NMR and EPR parameters
    3) Applications
  • Juha Vaara, Jiri Mares, Jyrki Rantaharju
    University of Oulu, Oulu, Finland
    pNMR shift theory and relaxation simulations
  • Vladimir Malkin
    Slovak Academy of Sciences, Bratislava, Slovakia
    Introduction in relativistic DFT calculations of NMR and EPR parameters
  • Stanislav Komorovsky
    University of Tromsø, Tromsø, Norway
    Relativistic calculations of pNMR parameters
  • Hélène Bolvin
    CNRS, Toulouse, France
    EPR parameters from ab initio calculations
  • Alessandro Bagno
    University of Padova, Italy
    Predicting the NMR spectra of paramagnetic complexes by DFT: from organic free radicals to spin crossover

 

Detailed Program:
(Updated on 10/02/2014)

  • Friday 21st February
    • Arrival
    • 18:00 – 20:00 Dinner
    • 20:00 – 21:00 Registration and Opening
    • 21:00 – Get-together party
  • Saturday 22nd February
    • 7:30 – 8:30 Breakfast
    • 8:30 – 9:30 Lecture 1 (GiacomoParigi)post it 3
    • 9:30 – 10:30 Lecture 2 (GiacomoParigi)
    • 10:30 – 11:30 Lecture 1 (JozefKowalewski)
    • 12:00 – 14:00 Lunch
    • 14:00 – 16:00 Informal discussions
    • 16:00 – 18:00 Poster session
    • 18:00 – 20:00 Dinner
    • 20:00 – 21:00 Lecture 2 (JozefKowalewski)
  • Sunday 23rd February
    • 7:30 – 8:30 Breakfast
    • 8:30 – 9:15 Lecture 1 (Martin Kaupp)
    • 9:15 – 10:00 Lecture 2 (Martin Kaupp)
    • 10:00 – 10:30 Lecture (Ladislav Benda)
    • 10:30 – 11:30 Lecture (Juha Vaara, Jiri Mares, Jyrki Rantaharju)
    • 12:00 – 14:00 Lunch
    • 14:00 – 16:00 Informal discussions
    • 16:00 – 18:00 Poster session
    • 18:00 – 20:00 Dinner
    • 20:00 – 21:00 Round Table discussion
  • Monday 24th February
    • 7:30 – 8:30 Breakfast
    • 8:30 – 9:45 Lecture (Vladimir Malkin)
    • 9:30 – 10:45 Lecture (Stanislav Komorovsky)
    • 10:45 – 12:00 Lecture (Helene Bolvin)
    • 12:00 – 14:00 Lunch
    • 14:00 – 16:00 Informal discussions
    • 16:00 – 18:00 Poster session
    • 18:00 – 20:00 Dinner
    • 20:00 – 21:00 Lecture (Alessandro Bagno)
  • Tuesday 25th February
    • 8:00 – 9:00 Breakfast
    • 9:00 Departure (shuttle)

Location:

Hotel Post Örglwirt – Mariapfarr, Austria

Accomodation:

Accommodation will be organized in the same hotel (Hotel Post Örglwirt).  Rooms will be shared between participants (because of the small size of the hotel, this is non-negotiable).  The hotel reservations will be made by the organizing committee.  If you would like to share a room with someone specific please note this in the registration form and we will do our best to accommodate your request.

Prices (includes breakfast and dinner)

  • double occupancy 60.10 €/night (59 € / night + 1.10 € Kurtaxe)
  • single occupancy 63.10 €/night (62 € / night + 1.10 € Kurtaxe)

Travel:

The closest airport to Mariapfarr is Salzburg’s W.A. Mozart Airport.

A shuttle bus will be organized (depending on demand) between the Salzburg Airport and Mariapfarr on Friday, February 21 with a return on Tuesday, February 25.  If you are interested in this shuttle service please indicate so on the registration form below.

7th Annual Workshop on Modern Methods in Quantum Chemistry:

February 24-27, same location
Organized by Prof. Martin Kaupp and Vladimir Malkin (the February 24 will be a joint day for both meetings).
All the participants of the training courses are cordially invited to take part in the 7thWorkshop on Modern Methods in Quantum Chemistry.
For convenience of the participants of the pNMR training course the topics related to NMR and EPR calculations will be covered in the beginning of the workshop.

For more information on this Workshop please email Vladimir Malkin and Martin Kaupp. LINK

 

Training Course Registration Form

 

Verification