ERC Advanced Grant · 2018
Computational Photochemistry in the Long Timescale: Sub-ns Photoprocesses in DNA
My goal in the SubNano project is to massively speed up the dynamics simulation of photoexcited molecules to allow addressing sub-nanosecond phenomena (that is, one thousand times above the current limits). The sub-ns methodology will be employed to investigate the long timescale nonadiabatic dynamics of photoinduced processes in nucleic acids, including DNA photostabilization via excitonic processes, biological fluorescent markers, and transient anion formation in DNA repair. To fulfill these goals, I will develop and implement a series of methods to extend nonadiabatic dynamics simulations into the new timescale, mainly based on a novel adaptive diabatic machine learning algorithm and a…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.