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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys. 145, 084117 (2016)

We extend our curvilinear coordinate global optimization method to efficiently sample adsorbate structures on surfaces.

Tue 17 Oct 2017, 22:07 | Tags: Density Functional Tight-Binding, Materials structure search, global optimization, semi-empirical methods, metal surface, curvilinear coordinates, Retinoic Acid

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.

Tue 17 Oct 2017, 20:15 | Tags: Density Functional Tight-Binding, Excited States, Density Functional Theory, metal surface, DeltaSCF, Molecular Switches, Scanning Tunneling Microscopy, Retinoic Acid

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