ScotCHEM Computational Chemistry Symposium 2007
Venue: The University of St Andrews, The Gateway
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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