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Journals and Conferences
Using QM/MM methods, we have simulated the action of a simple molecular machine, a cilium. It consists of a platform for surface mounting, a photochemical motor unit, and a tail-like effector that amplifies the small-scale conformational change of the motor unit into a larger-scale beating motion usable for molecular transport. In this proof-of-principle… (More)
We demonstrate the possibility to design molecules for specific tasks, using a fully automatic global optimization setup employing genetic algorithms. As an example, we tune the two excitation wavelengths of a molecular switch backbone to arbitrarily pre-set values, by an automatic optimization of the substituent pattern.
Ethylene-bridged azobenzene (diazocine) has been shown to have superior photochemical properties. So far, however, experimental and theoretical quantum yields did not match, not even qualitatively. Here, a large-scale QM/MM surface-hopping study of this molecule is presented. For both photo-isomerization directions, surprisingly prominent solvent effects… (More)