ScotCHEM Computational Chemistry Symposium 2012
Venue: University of Glasgow, Joseph Black Building
Download the full programme & abstracts booklet.
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9:30 Registration and coffee
Session I. Chair: Dr Hans Senn
10:25 Welcome and announcements
10:30 – Prof David J. Tozer, University of Durham
Dispersion, static correlation and delocalisation errors in DFT: An electrostatic theorem perspective [O1]
11:10 – Dr Jeremy P. Coe, Heriot-Watt University
Applications and development of Monte Carlo configuration interaction [O2]
11:30 – Martin Hilgemann, Dell HPC
Best practices for computational chemistry applications on Dell systems [O3]
10:30 – Prof David J. Tozer, University of Durham
Dispersion, static correlation and delocalisation errors in DFT: An electrostatic theorem perspective [O1]
Session II. Chair: Dr Tell Tuttle
13:10 – Prof Maxim Fedorov, University of Strathclyde
Theory of molecular liquids & computational biomolecular design: Predicting the solvation behaviour of de novo designed molecules [O4]
13:40 Dr Hernán Ahumada, University of Glasgow
Reorientational dynamics in closo-carboranes using molecular dynamics and 11B MAS NMR [O5]
14:00 – Dr Lev Sarkisov, University of Edinburgh
Challenges and opportunities in the computational design of functional porous materials [O6]
14:30 – Dr Lazaros Mavridis, University of St Andrews
Predicting potential athletic performance-enhancing substances [O7]
Session III. Chair: Dr Grant Hill
15:20 – Dr Louis Farrugia, University of Glasgow
Chemical concepts and QTAIM [O8]
15:50 – Dr Andrés G. Algarra, Heriot-Watt University
A Natural Bond Orbital analysis of the electronic structure of LnM–CH3 and LnM– CF3 complexes [O9]
16:10 – Dr Alexandra Simperler, NSCCS, Imperial College
The EPSRC UK National Service for Computational Chemistry Software [O10]
16:30 – Poster Session
18:00 Poster prizes