203 citations · 1.6k across the 43 of their papers we have counts for
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Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II
Reinhard J. Maurer, Alexander F. Sax, Volker Ribitsch
Cellulose is one of the most versatile substances in the world. Its immense variety of applications was in recent years complemented by interesting nanotechnological applications.…
Bistability loss as key feature in azobenzene (non-)switching on metal surfaces
Reinhard J. Maurer, Karsten Reuter
Coinage metal adsorbed azobenzene is investigated as prototypical molecular switch. It is shown that switching capabilities are not just lost due to excited state quenching, but al…
Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching
Reinhard J. Maurer, Karsten Reuter
We present a detailed comparison of the S0, S1 (n -> π*) and S2 (π-> π*) potential energy surfaces (PESs) of the prototypical molecular switch azobenzene as obtained by Delta-self-…