3-9 February 2016
Wednesday 3 February 2016
- Junming Ho: Calculating pKas and redox potentials. (log in to access)
- D. Salahub: Multiscale modelling of chemical reactions in complex environments. (log in to access)
Thursday 4 February 2016
- A. Simperler: Concepts of Molecular Excited States Calculations.
- A. Simperler: Intro to CASSCF calculations.
- D. Vanpoucke: Computational Solid State Physics and Chemistry.
- K. Burke: The ABC of DFT.
Friday 5 February 2016
- B. Braida: Basics of Valence Bond theory.
- P. Hiberty: An overview of modern ab initio valence bond methods.
- C. Esterhuysen: Gold as a Lewis base.(log in to access)
- J. Perdew: When and Why Do Semilocal Density Functionals Work.
Monday 8 February 2016
- H. Witek: Mathematics in quantum chemistry: selected topics.
- P. Ayers: Strong correlation models. (log in to access)
- E. Rebolini: Molecular excitation energies with range-separated DFT.
- R. Crespo-Otero: Unravelling photochemical mechanisms with computational methods.
Tuesday 9 February 2016
- D. Glowacki: Cheap & Accurate Reactive Molecular Dynamics: A Guided Demonstration.
- H. Loeffler: Automating workflows: FESetup for Alchemical Free Energy Simulations.(log in to access)
- C. Woods: How Who is the What, Where and Why of Scientific Software Development.
- Gábor István Csonka, Budapest University of Technology and Economics, Hungary
- Shubham Goyal, University of Singapore
- Rebecca Ingle, Laser Chemistry, Spectroscopy & Dynamics Group, University of Bristol, UK
- Julianna Oláh, Budapest University of Technology and Economics, Hungary
- Goedele Roos, Structure et Fonction des Membranes Biologiques, ULB, Belgium
- Andreas Savin, UPMC Sorbonne Universités, France
- Ajit J. Thakkar, University of New Brunswick Fredericton, Canada
We thank F.M. Bickelhaupt for his contributions to the organisation.
Winning Single Figure Presentations
Wiley, publisher of scientific literature, generously offered to award three prizes to the best single figure presentations. The 35 Single Figure Presentations which were presented during this event got quite some attention and skilled feedback - often leading to new insights or cross-pollinating with others. Picking 3 winners out of these wasn't an easy job. Nevertheless, the jury decided to award the prizes to the authors of these three posters:
- The International Journal of Quantum Chemistry Prize: Diabatization for van der Waals molecules by Tijs Karman
- The Journal of Computational Chemistry Prize: Energy flow in proteins using MD/Surface Hopping by Alexander Schubert
- The WIREs: Computational and Molecular Science prize: Perturbations and charge transfer by Ramón Alain Miranda Quintana
We would like to mention a special thank you to the Laser Group from the university of Bristol for their funding of the webinar software.