No. of Publications: 69
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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.
Global materials structure search with chemically-motivated coordinates
C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, R. J. Maurer, Nano Lett., 15, 8044-8048 (2015)