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Publications

No. of Publications: 42

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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.


Global materials structure search with chemically-motivated coordinates

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)

We define general purpose coordinates which facilitate computational structure search in cluster and material science.