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for the simulation of non-adiabatic exciton transfer dynamics in light-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and
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-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and machine learning approaches. These are similar to earlier work
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Karlsruher Institut für Technologie (KIT) | Karlsruhe, Baden W rttemberg | Germany | about 21 hours ago
-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations