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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: Westwood Teaching Centre WT1.04/5 (Building 76 on the campus map)


Funding for this meeting comes from the EPSRC funded Collaborative Computational Project for NMR Crystallography (CCPNC) and the University of Warwick Institute of Advanced Study (IAS)


For more details, please contact:

Prof. Steven P. Brown