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.
Excited states of diradicals
-
Computations on diradicals are not only difficult in terms of choosing an
appropriate electronic structure method but in many cases it is also quite
chal...
1 day ago
No comments:
Post a Comment