Southwest Computational Chemists 2015

Time and place

This year's meeting of the Southwest Computational Chemists will be held at the School of Chemistry, University of Bristol on the afternoon of:

Tuesday, 15th of September

Programme

12.00 LT4 Foyer Lunch
13.00 LT4 Ana Isabel Cabedo Martinez
JAFS: Free Energy, Binding and Competition within Fragment Based Drug Discovery
13.20 LT4 Josh Black
Capturing static correlation with quasi-variational methods
13.40 LT4 Jonas Nyman
Calculating free energies of organic molecular crystals
14.00 LT4 Andy Zeng
Electronic structure of low-valent transition metal oxides
14.20 LT4 Foyer Break #1
14.50 LT4 Jennifer Heath
NaFePO4 Electrode for sodium-ion batteries: Why is Olivine more promising than Maricite?
15.10 LT4 Carlos Hernandez-Tamargo
DFT study of the perceived acidity of zeolites using trimethylphosphine oxide as probe molecule
15.30 LT4 Max Phipps
Energy decomposition analysis for linear-scaling DFT calculations in drug design
15.50 LT4 Foyer Break #2
16.20 LT4 Felix Vaughan
Modelling exciton dynamics in light harvesting complexes: Is the Markov approximation applicable?
16.40 LT4 Karrar Al-Ameed
Electronic structure of mixed-valent molecular clusters
17.00 LT4 Thomas Gee
Is it Possible to Predict In-Crystal Molecular Geometries from the Gas Phase Conformer?
17.20 PG lounge Posters

The SWCC meetings

These meetings provide an opportunity for graduate students working in computational and theoretical chemistry to present short talks on their research. This will be the 14th meeting in the series, previous ones having been held in Bristol, Cardiff, Bath, Southampton and Oxford.

Organiser: Fred Manby
We are grateful for financial support from: