Publications
No. of Publications: 66
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Effect of electron donating/withdrawing groups on molecular photoswitching of functionalized hemithioindigo derivatives: a computational multireference study
Effect of electron donating/withdrawing groups on molecular photoswitching of functionalized hemithioindigo derivatives: a computational multireference study
M. Lea, V. Stavros, R. J. Maurer, ChemPhotoChem, DOI: 10.1002/cptc.202100290 (2022)
"The mechanism of photoswitching for hemithioindigo cannot be described by pure dihedral rotation around the central carbon-carbon bond. A complementary motion, often pyramidalization, is required to facilitate radiationless internal conversion. This computational study, explores how the inclusion of electron-withdrawing and electron-donating substituents alters the excited state potential energy surfaces and the mechanism of photoisomerization. The predicted changes in energy landscapes reflect the acceleration or slowing of the photoisomerization process for different derivatives that is also observed in experiment."
Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene
Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene
R. J. Maurer and K. Reuter, J. Phys. Condens Matter, DOI:10.1088/1361-648X/aaf0e1 (2018), Invited Article
"Using DFT and linear expansion Delta-Self-Consistent DFT excited-state calculations, we systematically analyse important design parameters that define successful light-induced molecular switching of azobenzene."
Switching of an Azobenzene-Tripod Molecule on Ag(111)
Switching of an Azobenzene-Tripod Molecule on Ag(111)
Katharina Scheil, Thiruvancheril G. Gopakumar, Julia Bahrenburg, Friedrich Temps, Reinhard J. Maurer, Karsten Reuter, Richard Berndt, J. Phys. Chem. Lett. 7, 2080-2084 (2016)
We observe and interpret the mechanism of multistate switching of an Azobenzene Tripod on Ag(111) using STM, STS and Density Functional Theory.
Spin manipulation by creation of single-molecule radical cations
Spin manipulation by creation of single-molecule radical cations
S. Karan, N. Li, Y. Zhang, Y. He, I-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G. S. Michelitsch, R. J. Maurer, K. Diller, K. Reuter, A. Weissmann, and R. Berndt, Phys. Rev. Lett., 116, 027201 (2016)
We investigate magnetic switching of all-trans-retinoic acid adsorbed on a Au(111) surface using Scanning Tunneling Microscopy and Density Functional Theory.
Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy
Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy
T. G. Gopakumar, T. Davran-Candan, J. Bahrenburg, R. J. Maurer, F. Temps, K. Reuter, R. Berndt, Angew. Chem. Int. Ed. 52, 11007-11010 (2013)
Using STM and DFT we investigate the reasons for electronic state splitting for an adsorbed molecular switch
Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
R. J. Maurer, K. Reuter, Angew. Chem. Int. Ed. 51, 12009-12011(2012)
We identify the reason for loss of switching function on metal surfaces as loss of stability
Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching
Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching
R. J. Maurer, K. Reuter, J. Chem. Phys. 135, 224303 (2011)