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Showing 1 to 1 of 1 for “"surface hopping dynamics"”.
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Quantum chemistry and surface hopping dynamics of azobenzenes
… upon dimerization and covalent grafting to a surface. Specifically, the exciton (Davydov) splitting between states of interest is determined from first-principles calculations with the help of natural transition orbital analysis, allowing for insight into the nature of excited states. In the …