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The OpenQuantum project aims to develop advanced quantum chemical models for molecules that can exchange electrons, enabling a deeper understanding of chemical reactions influenced by electric currents. It focuses on creating a computational toolbox for investigating the properties of these electronically open systems.
To control chemistry we must understand it, and this requires a fundamental quantum mechanical description.
Today we have a highly mature state of accurate quantum chemical modeling of molecules. A central assumption in these models is that the molecules have a fixed number of electrons, i.e., that they are electronically closed.
Recent experiments show great promise for probing chemical understanding and inducing chemical reactivity by passing a current of electrons through the molecule.
Hence…
NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU
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