Southwest Computational Chemists 2017¶
Overview¶
The “Southwest Computational Chemists” meetings provide an opportunity for graduate students and early-career researchers working in computational and theoretical chemistry to present short talks or posters on their research. This will be the 16th meeting in the series, with previous ones held in Bristol, Cardiff, Bath, Southampton and Oxford.
Time and Place¶
This year’s meeting will take place on the afternoon of Thursday, 14th September
The meeting is being organised by the School of Chemistry at Cardiff University, with the meeting activities being held in the Redwood Building.
Registration¶
If you plan, to attend then please register here so that the correct catering requirements can be made. Furthermore, poster abstracts are still welcomed and can be submitted via email to LogsdailA@cardiff.ac.uk.
Programme of talks¶
Presented posters¶
- Josh Kirsopp, “Ab initio Curly Arrows and Reaction Orbitals”
- David McDonagh, “Moving Between Levels of Theory by Predicting Terms in the Many-Body Expansion for Lattice Energy Calculations”
- Joseph Lawrence, “Analytic continuation of Wolynes’ theory into the Marcus inverted regime”
- Tom Ellaby, “Ideal vs Real: Simulated Annealing of Experimentally Derived and Cuboctahedral Platinum Nanoparticles”
- Gabriele Boschetto, “Large-scale first principles quantum mechanical calculations on materials for organic photovoltaics”
- Matthew Turner, “Modelling PtII(Ligand) – Amyloid-β Interactions: Prediction of Ligand Effects”
- Domen Presern, “Explaining the size-dependent kinetics of Phi29 polymerase rolling circle amplification”
- Darren Wragg, “The mechanism of aquaporin inhibition by gold compounds elucidated by Molecular Dynamics simulations”
- Harry Jenkins, “QM/MM investigations of the structural, electronic, and catalytic properties of TiO2 surfaces”
