- 9:30 Registration in the HWU Postgraduate Centre
I. Chair: Professor Michael Bühl, University of St Andrews
- 10:25 - Opening Remarks, Prof. Alan Miller, Deputy Principal (Research & Knowledge Transfer)
- 10:30 - Prof. Chick Wilson, University of Glasgow: "Combining Experiment and Computation in the Study of Structural Evolution of Molecular Materials"
- 11:00 - Dr. Sarah Masters, University of Edinburgh: "What is going on? How theory helps us understand our experimental observations!"
- 11:30 - Dr. Jos Koetsier, Rapid: "Rapid: giving computational science a friendly face"
- 12:00 - Lunch
II. Chair: Professor John McGrady, University of Glasgow
- 13:00 - Prof. Stuart Macgregor, Heriot-Watt University: "Adventures in C-H Activation"
- 13:30 - Dr. John Mitchell, University of St. Andrews: "Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle"
- 14:00 - Flash presentations
- Mr Vihar Georgiev, University of Glasgow: "Electronic Structure/Function relationship in Metal Nanowires: Components for Molecular Electronics"
- Mr Panagiotis Angelikopoulos, Heriot Watt University: "In quest of an optimum Carbon Nanotube dispersion mechanism"
- Mr Neil McCulloch, Heriot Watt University: "Magnetic Impurities in Quasi-1D Conjugated Polymers"
- Dr Ben Hourahine, University of Strathclyde: "Fast and accurate DFT-based calculations"
- Miss Lynsey Shepherd, University of Edinburgh: "Fast Proton Transport through Proteins via Internal Water Wires"
- Mr Sanliang Ling, Heriot Watt University: "Interactions of Hydrogen and Methanol with the MO3 (M = W or Re) Surfaces: The Effect of Epitaxial Interface on the Reactivity"
- 14:30 - Tea
III. Chair: Dr. Carole Morrison, University of Edinburgh
- 15:00 - Dr. Tell Tuttle, University of Strathclyde: "Averaging Semiempirical NMR Chemical Shifts - Dynamic Effects on the Sub-picosecond Timescale"
- 15:30 - Flash presentations
- Dr Tomas Lebl, University of St Andrews: "NMR and computational study of conformational behaviour of medium-sized ring triones"
- Mr. Ragnar Bjornsson, University of St Andrews: "EFG Tensors of Transition Metal Complexes from DFT"
- Ms Lilianna Bryjko, University of St Andrews: "SA-CASSCF and R-matrix calculations of low-energy electron collisions with uracil"
- Dr Derek Wann, University of Edinburgh: "A molecular dynamics approach to equilibrium structures in gases and crystals"
- Ms Evdokiya Salamanova, University of Glasgow: "Molecular dynamics simulations on the halogenase PrnA"
- Miss Julie Bardin, University of Strathclyde: "Salt formation predictions by computational methods"
- 16:00 - Closing Remarks
- 16:10 - Posters and wine
Partial sponsorship by:
(c) Heriot-Watt University