Programme
BOOK OF ABSTRACTS
Monday 20th June 2016
1:00-2:00 Buffet Lunch and Registration (School of Chemistry Foyer)
2:00-2:10 Welcome
Chair: Chris Skylaris (Southampton)
2:10-3:00 High-dimensional quantum dynamics of functional organic polymer materials: coherence and correlations at the nanoscale
Irene Burghardt (Goethe University of Frankfurt)
3:00-3:30 Self-consistent implementation of meta-GGA exchange-correlation functionals within the ONETEP linear-scaling DFT code
James C. Womack (University of Southampton)
3:30-4:00 Tea
4:00-4:50 Taylor series expansions of the Kohn-Sham potential
Nikitas Gidopoulos (Durham University)
4:50-5:20 DFT-based embedding methods
Fred Manby (University of Bristol)
5:20-5:50 Short Poster Presentations
6:10-7:00 Poster session (Cripps Hall)
7:15 Dinner (Cripps Hall)
Tuesday 21st June 2016
Chair: Tanja van Mourik (St. Andrews)
9:00-9:50 Exploring the activation mechanisms in ligand-gated ion channels by enhanced sampling methods
Carla Molteni (King's College London)
9:50-10:20 Artificial nucleic acids: Coupled cluster solvated electronic spectroscopy to 50 µs MD simulation of AEGIS helices
Robert Molt (Cardiff University)
10:20-10:50 Fast time dependent density functional theory calculations of X-ray absorption and emission spectroscopy
Nick Besley (University of Nottingham)
10:50-11:10 Tea
11:10-12:00 Evolution through cooperativity in the alkaline phosphatase superfamily
Lynn Kamerlin (Uppsala University)
12:00-12:30 Molecular dynamics study of self-assembly of aqueous solutions of poly[9,9-bis(4-sulfonylbutoxyphenylphenyl) fluorene-2,7-diyl-2,2'-bithiophene] (PBS-PF2T) in the presence of pentaethylene glycol monododecyl ether (C12E5)
Beverly Stewart (University of Coimbra)
12:30-1:00 Correlation consistent basis sets for the group 1 atoms K-Fr
Grant Hill (University of Sheffield)
1:00-2:15 Buffet Lunch (School of Chemistry Foyer)
1:30-2:15 TCG Committee meeting
TCG Graduate Student Meeting
Chair: Roy Johnston (Birmingham)
2:15-2:40 Explicitly correlated treatment of transition metal containing systems: An ongoing effort
Stella Kritikou (University of Sheffield)
2:40-3:05 Quantum dynamics with adaptive basis sets and short-time trajectories
Maximilian A. C. Saller (University of Warwick)
3:05-3:30 Properties of bimetallic AuAg nanoparticles for H2 production
Anna Gould (University College London)
3:30-3:55 Capturing static correlation effects without using multi-reference methods
Joshua Black (Cardiff University)
3:55-4:25 Tea
4:25-4:50 Lattice vibrations in molecular crystals: polymorphism and phase transitions
Jonas Nyman (University of Southampton)
4:50-5:15 Single base flipping mechanisms and kinetics in a DNA duplex: an energy landscape perspective
Debayan Chakraborty (University of Cambridge)
5:15-5:40 Applying direct quantum dynamics to photo-excited processes: Proton transfer and charge migration
Eryn Spinlove (University of Birmingham)
5:40-6:05 An investigation into competition between halogen bonding and hydrogen bonding in microsolvated 1-methyl-5-halouracil
Simon W. L. Hogan (University of St Andrews)
7:15 Conference Dinner (Cripps Hall)
Wednesday 22nd June 2016
Chair: David Tew (Bristol)
9:20-9:50 Properties and spectra of ionic and molecular liquids
Eva Perlt (University of Bonn)
9:50-10:20 Radical SAM enzymes - Mechanism, dynamics and radical reaction profiling
Christof M. Jaeger (University of Nottingham)
10:20-10:50 Oscillating charge migration between glycine lone pairs silenced by nuclear delocalisation: CASSCF Ehrenfest dynamics study
Iakov Polyak (Imperial College London)
10:50-11:10 Tea
11:10-12:00 Simulating excited-states dynamics using the MCTDH method
Graham Worth (University of Birmingham)
12:00-12:30 U-Oyl stretching vibrations as a quantitative measure of equatorial bond covalency: A quantum chemical investigation
Andy Kerridge (Lancaster University)
12:30 Close and Packed Lunch (School of Chemistry Foyer)
