Programme TCG Conference 2013

Monday 24th June

1-1:10 Welcome

Chair:

1:10-2:00 Energy minima and transition states in high dimensions
Richard Henchman (University of Manchester)

2:00-2:30 Understanding adsorbed molecules through theoretical vibrational spectroscopy
David Benoit (University of Hull)

2:30-3:00 Towards fast, efficient and accurate electronic structure of insulator-metal interfaces
Matt Watkins (University College London)

3:00-3:30 Tea

3:30-4:20 Linear-scaling first principles approaches to charge- and energy-transfer in photo-electro-chemical interfaces
Gilberto Teobaldi (University of Liverpool)

4:20-4:50 Applied theoretical chemistry: Insight into photoswitchable smart materials
Marcus Böckman (University of Münster)

4:50-5:20 A combined experimental and theoretical study of the excited state dynamics of [Cu(dmp)2]+
Thomas Penfold (Ecole Polytechnique, Federale de Lausanne)

5:20-5:50 Short Poster Presentations

7:00 Dinner and Poster session

Tuesday 25th June

Chair:

9:00-9:50 PLENARY LECTURE
Combining quantum dynamics and quantum chemistry for reactions of polyatomic molecules
David Clary (Oxford University)

9:50-10:40 Is there a quantum transition-state theory?
Stuart Althorpe (University of Cambridge)

10:40-11:10 Tea

11:10-12:00 How accurate are the "gold standard" CCSD(T)/CBS interaction energies?
Pavel Hobza (Academy of Science Czech Republic)

12:00-12:30 On the design of supracolloidal chirality
Dwaipayan Chakrabarti (University of Cambridge)

12:30-1:00 Origin of attractive interactions between like-charged spheres at short separations
Ho-Kei Chan (University of Nottingham)

1:00-2:15 Lunch

Chair:

2:15-2:40 The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals
Stephen Cox (University College London)

2:40-3:05 Quantum tunnelling splittings in water clusters, from ring-polymer instanton theory
Adam Reid (University of Cambridge)

3:05-3:30 Quantum chemical investigation into the electrophilic bromination of substituted stilbenes and stilbazoles
Linda McAllister (University of York)

3:30-3:55 DFT study on the kinetic resolution of enol ether
Jiang Julong (University of Sheffield)

3:55-4:25 Tea

4:25-4:50 Understanding and removing divergences in the treatment of metals using perturbative quantum chemical many-body methods
James Shepherd (University of Cambridge)

4:50-5:15 Multireference approximate variational coupled cluster theory
Andrew Jenkins (Cardiff University)

5:15-5:40 Excited state dynamics of acetylene; a vibronic coupling model
Christopher Robertson (University of Birmingham)

5:40-6:05 Development of fragment-based corrections to condensed phase DFT
Chris Taylor (University of Bristol)

6:05-6:30 DFT studies of polaron dynamics through ceria
Amy Green (Nottingham Trent University)

7:15 Dinner

Wednesday 26th

Chair:

9:00-9:50 New computational methods for describing chemical bond breaking
Peter Knowles (Cardiff University)

9:50-10:40 Illuminating molecules: molecular photochemistry from first principles
Leticia Gonzalez (University of Vienna)

10:40-11:10 Tea

11:10-12:00 Charge-transfer from regularized symmetry-adapted perturbation theory
Alston Misquitta (Queen Mary, University of London)

12:00-12:30 Theoretical modelling of charge transfer at nanoparticle-dye interface in dye-sensitised solar cells
Natalia Martsinovich (University of Warwick)

12:30-1:00 Understanding membranes with theory
David Robinson (University of Nottingham)

1:00 Close