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Chemistry Computational Surface Chemistry – Maurer Group

Publications

No. of Publications: 42

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Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

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Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko, J. Phys. Chem. Lett. 9, 399-405 (2018)

"We show the ability of many-body-dispersion-inclusive tight-binding methodology to accurately predict the structure of polymorphic organic molecular crystals."

Wed 03 Jan 2018, 23:01 | Tags: Density Functional Tight-Binding, Materials structure search, semi-empirical methods, organic crystals, dispersion interactions, many body dispersion, intermolecular interactions

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

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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.

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

Global materials structure search with chemically-motivated coordinates

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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.

Mon 16 Oct 2017, 23:06 | Tags: Density Functional Tight-Binding, Materials structure search, global optimization, Silicon clusters, Silicon surface, Basin Hopping, curvilinear coordinates

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