How do we (technically) include vibration/entropic, solvation and pH effects?
Rump session chaired by
Jan Kloppenburg
Université Catholique de Louvain, Belgium
jan.kloppenburg@uclouvain.be
Tuesday 10th of July, from 5pm onwards
(the session continues until the chair closes it, but not later than 7pm)
Topics to be discussed:
- Vibrational / entropic effects are crucial for OER / catalysis in general, how do we compute and include them correctly?
- Many solvation models exist, many codes do different things here, which one is ‘the one and only?’ Are there different approaches than implicit solvents without thermodynamic integration?
- Can we in the terms of the solvents model pH effects too? Are implicit models sufficient to model free moving ions like K+ and OH–?
- More questions arise
The participants can show a slide or two from their talks to introduce/make a point for an example etc. The chair will show a few slides illustrating the points above to kick-start the discussion.