@article{59619,
abstract = {{AbstractA frustrated Lewis pair‐catalyzed hydroboration of aromatic and aliphatic nitriles was developed. The catalyst provides the primary amines in high yields of 77–99% with catalyst loading as low as 2 mol%. The reaction displays high functional group tolerance towards esters, amides, nitro groups and aliphatic halides. The addition of the diborylated amines to ethyl 3‐phenylpropiolate proceeds with Z‐selectivity with d.r. of >99:1 in 77–90% yield over two steps. The reaction mechanism was investigated by control and computational experiments.magnified image
}},
author = {{Sieland, Benedikt and Hoppe, Axel and Stepen, Arne J. and Paradies, Jan}},
issn = {{1615-4150}},
journal = {{Advanced Synthesis & Catalysis}},
keywords = {{hydroboration, nitrile, amine, frustrated Lewis pair, density functional theory}},
number = {{18}},
pages = {{3143--3148}},
publisher = {{Wiley}},
title = {{{Frustrated Lewis Pair‐Catalyzed Hydroboration of Nitriles: FLP Versus Borenium Catalysis}}},
doi = {{10.1002/adsc.202200525}},
volume = {{364}},
year = {{2022}},
}
@article{19823,
abstract = {{Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells.}},
author = {{Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}},
issn = {{1359-6454}},
journal = {{Acta Materialia}},
keywords = {{Chalcopyrite absorber, Scanning tunneling spectroscopy, Electron backscatter diffraction, Density functional theory, Surface dipole}},
title = {{{Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}}},
doi = {{https://doi.org/10.1016/j.actamat.2020.09.028}},
volume = {{200}},
year = {{2020}},
}
@article{13238,
abstract = {{A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.}},
author = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}},
journal = {{Journal of Computational Chemistry}},
keywords = {{density functional theory, bonding, crystal orbital Hamilton population, indium nanowires, phase transition}},
number = {{26}},
pages = {{2276--2282}},
title = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}}},
doi = {{10.1002/jcc.24878}},
volume = {{38}},
year = {{2017}},
}
@article{13240,
abstract = {{Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long-range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc.}},
author = {{Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}},
journal = {{International Journal of Quantum Chemistry}},
keywords = {{Wannier orbitals, Van der Waals interactions, density functional theory, quantum harmonic oscillator}},
number = {{15}},
pages = {{1160--1165}},
title = {{{Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory}}},
doi = {{10.1002/qua.25150}},
volume = {{116}},
year = {{2016}},
}