N. O. Carstensen,
QM/MM surface-hopping dynamics of a bridged azobenzene derivative,
Phys. Chem. Chem. Phys. 2013, 15, 15017-15026.
In a large scale QM/MM surface-hopping study the role of the n-hexane solvent on ethylene-bridged azobenzene (diazocine) photodynamics was studied. Distinct, yet unexpected, solvent effects were found and analyzed in detail. The observed solvent effects cause a change of quantum yields for both isomerization reactions, turning this study into the first theoretical study clearly reproducing the correct experimental trends of the quantum yields.
T. Raeker, N. O. Carstensen and B. Hartke,
Simulating a Molecular Machine in Action,
J. Chem. Phys. A, 2012, 116 (46), 11241–11248.
An artficial cilium was designed based on a platform for surface mounting, an azobenzene motor unit and a tail-like effector. The switching process of the complete molecular setup was simulated by running QM/MM surface-hopping trajectories.
N. O. Carstensen, J. M. Dieterich and B. Hartke,
Design of optimally switchable molecules by genetic algorithms,
The study combines a global optimization approach based on genetic algorithms with a reparametrized semiempirical configuration interaction approach in order to automatically tune the absorption wavelengths of a molecular switch. Since the target wavelengths can be set arbitrary, it was chosen to tune towards wavelenghts available in cheap commercial laser pointers.
O. Carstensen, J. Sielk, J.B. Schönborn, G. Granucci and B. Hartke,
Unusual photochemical dynamics of a bridged azobenzene derivative,
J. Chem. Phys. 2010, 133, 124305
The study marks the first theoretical work on diazocine photoisomerization that covers both isomerization reactions in a large scale surface-hopping dynamics study. Detailed mechanisms are proposed and compared against experimental data including UV/Vis absorption spectra, transient absorption time profiles, quantum yields and a single crystal structure. In addition the reparametrized semiempirical configuration interaction method used is benchmarked against high level ab-initio multireference calculations.