Staying true to the topic of cheap nonadiabatic dynamics simulations, here is another paper by us: Surface hopping within an exciton picture - An electrostatic embedding scheme that just appeared in JCTC. The idea in this case was to speed up the efficiency of photodynamics simulations by doing computations on individual chromophores and combining the results through a Frenkel exciton model.
Cyclobutanone Prediction Challenge
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How well can nonadiabatic dynamics forecast an experiment? In brief: The
philosopher of science Imre Lakatos proposed that we should judge a
research progr...
2 days ago
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