Physics Days at Warwick: NMR Crystallography: Combining Experiment and Calculation
Tuesday Afternoon January 14th 2014, University of Warwick
There is no charge for attendance, but in order to make catering arrangements, you are asked to please register
by January 10th
Warwick staff and students are welcome to attend individual lectures without registration.
Afternoon Program
2:00 Arrival and Introduction
2:05 Paul Hodgkinson, University of Durham
Effects of Thermal Motion on NMR Crystallography
2:35 Rudolf Roemer, University of Warwick
Methods for Diagonalising Sparse Matrices
3:05 Tim Green, University of Oxford
Calculating J Couplings with Ultrasoft Potentials and Relativtistic Effects
3:35 Kenneth Harris, University of Cardiff
In-situ Solid-state NMR Strategies for Probing Crystallization Processes
4:05 Refreshments
4:30 Simone Sturniolo, STFC
From Ab Initio Calculations to NMR Simulations: Visualization and Postprocessing with MagresView
5:00 Dmytro Dudenko, University of Warwick
Using DFT-D and AIRSS for NMR Crystallography of Organic Solids
5:30 David Bryce, University of Ottawa, Canada
NMR Data as Restraints and Cross-Validators in Crystallographic Structure Refinements
6:00 Close
Venue
Venue: Westwood Teaching Centre WT1.04/5 (Building 76 on the campus map)
Acknowledgements
Funding for this meeting comes from Physics Days at Warwick, the EPSRC funded Collaborative Computational Project for NMR Crystallography (CCPNC) and the University of Warwick Institute of Advanced Study (IAS)
Contact
For more details, please contact:
Prof. Steven P. Brown