Publications
No. of Publications: 50
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Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding
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."
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)