There is another paper with some contributions from myself that just appeared: "Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad" in J. Phys. Chem. Lett. In this paper the question is discussed how it is possible to have energy transfer in a molecular dyad that occurs on the time scale of 100 fs. Clearly, no equilibrium Föster theory type approach is possible here but you need explicit nonadiabatic dynamics simulations, in this case using NewtonX.
The value of the dynamics simulations performed is not only to support the experimental measurements. It also gives new insight into the mechanism: The ultrafast energy transfer is mediated by a state with partial charge transfer character. Or in other words, the electron and hole are not transferred at the same time. As seen in the presented example trajectory: the electron goes first and pulls the hole behind itself.
Comparing a Monte Carlo tree search and a genetic algorithm for conformational search

I've been playing around with this Monte Carlo tree search (MCTS) code (if
you need a short intro to MCTS click here). I want to learn how to use MCTS
to...
1 week ago
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