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The GreenOnWaterCat project aims to advance the understanding of catalysis in water by developing new computational methods for simulating molecular dynamics. This research seeks to uncover the mechanisms behind water-based reactions and propose innovative synthetic processes for industrial applications.
The target of the research program, GreenOnWaterCat, is to revolutionize the understanding of green “on-water” catalysis and to unravel its microscopic origin.
To enable these goals to be reached, several novel theoretical methods will be developed and implemented that will enable for unprecedented large-scale quantum molecular dynamics simulations, where both the electronic and nuclear Schrödinger equations are solved simultaneously.
In addition, these methods will also allow the efficient comp…
UNIVERSITAET PADERBORN
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