There is a new interface between the Newton-X and DFTB+ packages that allows performing nonadiabatic photodynamics of large systems in a highly efficient manner. This is described in a new paper "Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping" that just appeared in J. Chem. Theory Comput. Check it out.
You can check Mario Barbatti's blog for some more information.
2025 Faraday Horizon Prize
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I’m honored to announce that the BoostCrop team, of which we are part, has
been awarded the 2025 Faraday Horizon Prize of the Royal Society of
Chemistry. C...
1 week ago
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