Programme TCG Conference 2011

Monday 27th June

1-1:10 Welcome
Peter Knowles Chair of the TCG

Chair: Graham Worth

ICD and ultrafast energy transfer
Lorenz Cederbaum (Heidelberg University)

2:00-2:50 Spectroscopic probes in proteins and solution: What small molecules tell us about Intermolecular Interactions
Markus Meuwly (University of Basel)

2:50-3:20 Tea

3:20-4:10 Localization of photo-excited states in conformationally disordered conjugated polymers
William Barford (Oxford University)

4:10-4:40 Atomistic computational studies of actinide speciation in the environment and sorption on mineral surfaces
Neil Burton (University of Manchester)

4:40-5:30 Spin-orbit coupling and intersystem crossing in molecules
Christel Marian (Heinrich-Heine-University Duesseldorf)

Evening: Dinner and Poster session

Tuesday 28th June


9:00-9:50 Making molecules at microkelvin
Jeremy Hutson (University of Durham)

9:50-10:20 New approach to studying the interaction between charged dielectric particles
Elena Bichoutskaia (University of Nottingham)

10:20-10:50 Tea

10:50-11:20 Mechanistic insights into the inversion behaviour of (di)phosphagermylenes and stannylenes
Keith Izod (University of Newcastle)

11:20-11:50 Calculating partition functions and free energies of fluids
Hainam Do (University of Nottingham)

11:50-12:40 Going to greater lengths: large-scale quantum simulations with linear-scaling density-functional theory
Peter Haynes (Imperial College London)

12:40-1:40 Lunch


1:40-2:05 Quantum nuclear effects on the water dimer at Cu(110)
Erlend Davidson (University College London)

2:05-2:30 Phase boundaries and electron transport in frustrated triple quantum dots
Thomas Jarrold (Oxford University)

2:30-2:55 CCSD(T)-F12 calculations of isomerisation in small substituted disilicon molecules
Lukasz Serafin (University of St. Andrews)

2:55-3:20 Computational studies of vibronic effects in inorganic chemistry
Justyna Zurek (Heriot-Watt University)

3:20-3:50 Tea

3:50-4:15 Formation of molecular hydrogen in the interstellar medium
Benjamin Irving (University of Sheffield)

4:15-4:40 Many-body approaches for molecular liquids and crystals
Peter Bygrave (University of Bristol)

4:40-5:05 Path finding on high-dimensional free-energy landscapes
Grisell Diaz Leines (University of Amsterdam)

5:05-5:30 Multiscale simulations of a cysteine rich antibiotic peptide
Eleanor Turpin (University of Nottingham)

Evening: Dinner and Award of Prizes

Wednesday 29th

Chair: Peter Knowles

9:00-9:50 2011 Corday-Morgan Prize Lecture
Embedding as a new perspective on electronic structure theory

Fred Manby (University of Bristol)

9:50-10:40 Random search - a tool for physics discovery
Chris Pickard (University College London)

10:40-11:10 Tea

11:10-12:00 Insight into protein conformational changes by multiscale modelling
Peter Bolhuis (University of Amsterdam)

12:00-12:30 CPMD simulation of uranyl chemistry in solution
Michael Buehl (University of St. Andrews)

12:30-1:20 Water and fragment binding by free energy calculations
Jonathan Essex (University of Southampton)