Heriot Watt 2014

ScotCHEM Computational Chemistry Symposium 2014

Venue: Heriot Watt University

Download the full programme & abstracts booklet.

Delegate list.

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Session I. Chair: Prof. Martin Paterson

10:20 – Prof. Stuart Macgregor, Head of the Institute of Chemical Sciences, Heriot-Watt University
Opening Remarks

10:30 – Plenary Talk: Prof. Patrick Fowler, University of Sheffield
Mapping molecular currents: simple pictures of aromaticity and molecular conduction [O1]

11:20 – Prof. Ian Galbraith, Heriot-Watt University
Computational modelling of organic semiconductors for optoelectronics [O2]

11:50 – Dr Ben Hourahine, University of Strathclyde
Helical nanosystems [O3]

12:20 Lunch

Session II. Chair: Dr Carole Morrison

13:20 -Dr Jun Cheng, University of Aberdeen
Identifying trapped electronic holes at the TiO2 water interface [O4]

13:50 – Dr Jeremy Coe, Heriot Watt University
Excited states and potential curves using Monte Carlo configuration interaction [O5]

14:10 – Dr Juan A. BuerenCalabuig University of Edinburgh
Impact of ligand binding on the N-terminal MDM2 lid dynamics explored by accelerated molecular dynamics and umbrella sampling [O6]

14:30 – Mr Graham Rugg, University of Glasgow
Active site structure from docking and dynamics: the non-heme Fe halogenase SyrB2 [O7]

14:50 Tea/Coffee Postgraduate centre

Session III. Chair: Dr Hans Senn

15:20 – Dr Tobias Krämer, Heriot Watt University
DFT study of a rhodium(I) σ-alkane complex: mechanism and bonding [O8]

15:40 – Mr Luke Crawford, University of St. Andrews
Uncovering the mechanism of MMA production at a palladium catalyst – accounting for selectivity and reaction conditions [O9]

16:00 Dr Andrew Turner, EPCC
ARCHER: the UK national supercomputing service

16:10 Flash Presentations [O10]