Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters

Oscar Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer, Nanoscale 13, 11058-11068 (2021)

"The optical and catalytic properties of magnesium nanoclusters are characterized in the context of plasmonic catalysis. Our Time-Dependent DFTB and DFT simulations show that plasmonic enhancement of hydrogen dissociation and evolution on magnesium nanoclusters is viable."

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi et al., J. Chem. Phys. 152, 124101 (2020)

"DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives."

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

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.

Charge-Population Based Dispersion Interactions for Molecules and Materials

Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101 (2016)

A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.

Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

Julian A. Lloyd, Anthoula C. Papageorgiou, Sybille Fischer, Seung Cheol Oh, Özge Saglam, Katharina Diller, David A. Duncan, Francesco Allegretti, Florian Klappenberger, Martin Stöhr, Reinhard J. Maurer, Karsten Reuter, Joachim Reichert, Johannes V. Barth, Nano Lett., 16, 1884-1889 (2016)

A combination of STM, XPS, NEXAFS experiments, Density Functional Theory and Density Functional Tight-Binding simulations reveals interesting thermally-induced confined dynamics of adsorbates.

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.

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.

Solvation of carbon nanotubes by aniline calculated with density functional tight binding

Reinhard J. Maurer, Alexander F. Sax, Phys. Chem. Chem. Phys. 12, 9893-9899 (2010)

A study of carbon nanotube solubility in aniline using DFTB shows the reason for poor nanotube solubility.