St Andrews 2007

ScotCHEM Computational Chemistry Symposium 2007

Venue: The University of St Andrews, The Gateway

Download the full programme.

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10:25 – Opening remarks – Dr Tanja van Mourik, University of St Andrews

Session I. Chair: Prof. Ken McKendrick, ScotCHEM Director

10:30 – Opening of Symposium: Professor Ken McKendrick, ScotCHEM Director

10:45 – Professor Paul Madden, FRS, University of Edinburgh
From first-principles to the properties of ionic materials, via transferable interaction potentials

11:15 –  Dr Mark Law, University of Aberdeen
Rotation-vibration dynamics of isomerising molecules

11:45 – Dr Tanja van Mourik, University of St Andrews
Methodological aspects in electronic structure calculations – examples from studies on biological molecules

Session II.  Chair: Dr Carole Morrison, University of Edinburgh

13:15 – Professor John McGrady, University of Glasgow
Extended metal atom chains: viable components for molecular electronics?

13:45 – Dr Ruth Brenk, University of Dundee
Assembling a screening library from scratch

14:15 –  Dr Tell Tuttle, University of Strathclyde
The Effect of System Preparation on QM/MM Energy Profiles

Session III.  Chair: Dr Bridgette Duncombe, University of Edinburgh

15:15 – Professor Maciej Gutowski, Heriot-Watt University
The challenge of on-board hydrogen storage

15:45 – Dr Andrew Turner and Dr Herbert Früchtl, EaStCHEM Research Computing Facility
Computational chemistry for all – the EaStCHEM Research Computing Facility

16:15 – Closing remarks – Dr Tanja van Mourik, University of St Andrews

16:20 – Posters and wine