I liked this paper by J. Neugebauer. And of course his cover picture already caught my sympathy. Do you recognize green fluorescent protein and rhodopsin?
The article is about density embedding schemes. And what advantages density embedding has over QM/MM. And finally - which is quite challenging - how to get a polarizable environment in a frozen density embedding formalism.
A nicely written paper - something about DFT, where I feel like I understood part of it (which is quite an accomplishment).
Nonadiabatic Dynamics: Pushing Boundaries Beyond the Ultrafast Regime
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Long timescale dynamics are possible but still challenging. In brief: Our
latest work, coordinated by Saikat Mukherjee and published in the Journal
of Chem...
5 days ago
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