Workshop I – CHAMONIX 2013

Multidisciplinary Workshop 1

“Pushing the Envelope of Nuclear Magnetic Resonance Spectroscopy for Paramagnetic Systems.

A Combined Experimental and Theoretical Approach”

Held in conjunction with Bruker’s pre-Alpine Conference

September 7 & 8, 2013

Hôtel les Aiglons Resort & Spa,  Chamonix, France



Saturday, September 7

14:00 G. Pintacuda (CNRS Lyon)

           Broadband pulses for paramagnetic NMR of materials and proteins

14:20 C. P. Grey (Cambridge)

           New NMR methods for paramagnetic materials for batteries

14:40 F. Engelke (Bruker Biospin)

           Low T ultra-fast magic angle spinning technology

15:00 C. Copéret (ETH Zürich)

           Characterization of functional materials based on paramagnetic metal centers with          

            application in catalysis and bio-imaging

 15:20 Coffee Break

 16:00 M. Kaupp (TU Berlin)

           Periodic solid-state calculations of paramagnetic NMR shift tensors using advanced DFT


16:20 J. Vaara (Oulu)

           Paramagnetic NMR theory interfacing experiments: interpretation and excited states

16:40 V. Malkin (Bratislava)

           Fully relativistic paramagnetic NMR theory: development, interpretation and applications

17:00 J. Kowalewski (Stockholm)

           First principles simulations of NMR relaxation derived from Quantum Chemical calculations

            of Zero-Field Splitting sampled over ab initio molecular dynamics (MD) simulations

 17:20 Coffee Break

 18:00 M. Ubbink (Leiden)

            Assignment of NMR spectra of large tagged proteins on the basis of pseudocontact shifts

18:20 C. Luchinat (CERM Florence)

            Paramagnetic effects for metalloprotein structure and dynamics in solution and in crystals

 18:40 Plenary Lecture-J. H. Prestegard (Univ. Georgia)

            Structure and Dynamics of Large and Glycosylated Proteins Using Paramagnetic Tags

 20:00 Dinner and presentation of Bruker’s news

Sunday, September 8

 9:30 Rob Schurko (Windsor)

            Broadband techniques for quadrupolar nuclei

9:50 Umit Akbey (FMP, Berlin)

            H/C/N/D inverse Probe

10:10 Eike Brunner (MIT) 

            29Si BioNMR

 10:30 Coffee break

 11:00 Bob Griffin (MIT) 

            DNP with radicals and metal ions

11:20 Bradley F. Chmelka (UC Santa Barbara)

            Solid-state DNP-NMR of inorganic-organic materials

11:40 Tatyana Polenova (U. Delaware)

            MAS NMR Spectroscopy of Paramagnetic Solid Materials: Rare-Earth-Substituted

            Polyoxotungstates and Vanadium-Doped Microporous Titanosilicates

 12:00 Lunch