---
_id: '59619'
abstract:
- lang: eng
text: "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\r\n"
author:
- first_name: Benedikt
full_name: Sieland, Benedikt
last_name: Sieland
- first_name: Axel
full_name: Hoppe, Axel
id: '62844'
last_name: Hoppe
- first_name: Arne J.
full_name: Stepen, Arne J.
last_name: Stepen
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
citation:
ama: 'Sieland B, Hoppe A, Stepen AJ, Paradies J. Frustrated Lewis Pair‐Catalyzed
Hydroboration of Nitriles: FLP Versus Borenium Catalysis. Advanced Synthesis
& Catalysis. 2022;364(18):3143-3148. doi:10.1002/adsc.202200525'
apa: 'Sieland, B., Hoppe, A., Stepen, A. J., & Paradies, J. (2022). Frustrated
Lewis Pair‐Catalyzed Hydroboration of Nitriles: FLP Versus Borenium Catalysis.
Advanced Synthesis & Catalysis, 364(18), 3143–3148. https://doi.org/10.1002/adsc.202200525'
bibtex: '@article{Sieland_Hoppe_Stepen_Paradies_2022, title={Frustrated Lewis Pair‐Catalyzed
Hydroboration of Nitriles: FLP Versus Borenium Catalysis}, volume={364}, DOI={10.1002/adsc.202200525}, number={18},
journal={Advanced Synthesis & Catalysis}, publisher={Wiley}, author={Sieland,
Benedikt and Hoppe, Axel and Stepen, Arne J. and Paradies, Jan}, year={2022},
pages={3143–3148} }'
chicago: 'Sieland, Benedikt, Axel Hoppe, Arne J. Stepen, and Jan Paradies. “Frustrated
Lewis Pair‐Catalyzed Hydroboration of Nitriles: FLP Versus Borenium Catalysis.”
Advanced Synthesis & Catalysis 364, no. 18 (2022): 3143–48. https://doi.org/10.1002/adsc.202200525.'
ieee: 'B. Sieland, A. Hoppe, A. J. Stepen, and J. Paradies, “Frustrated Lewis Pair‐Catalyzed
Hydroboration of Nitriles: FLP Versus Borenium Catalysis,” Advanced Synthesis
& Catalysis, vol. 364, no. 18, pp. 3143–3148, 2022, doi: 10.1002/adsc.202200525.'
mla: 'Sieland, Benedikt, et al. “Frustrated Lewis Pair‐Catalyzed Hydroboration of
Nitriles: FLP Versus Borenium Catalysis.” Advanced Synthesis & Catalysis,
vol. 364, no. 18, Wiley, 2022, pp. 3143–48, doi:10.1002/adsc.202200525.'
short: B. Sieland, A. Hoppe, A.J. Stepen, J. Paradies, Advanced Synthesis &
Catalysis 364 (2022) 3143–3148.
date_created: 2025-04-22T06:01:56Z
date_updated: 2025-04-22T06:12:05Z
department:
- _id: '389'
doi: 10.1002/adsc.202200525
intvolume: ' 364'
issue: '18'
keyword:
- hydroboration
- nitrile
- amine
- frustrated Lewis pair
- density functional theory
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://advanced.onlinelibrary.wiley.com/doi/10.1002/adsc.202200525
oa: '1'
page: 3143-3148
publication: Advanced Synthesis & Catalysis
publication_identifier:
issn:
- 1615-4150
- 1615-4169
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: 'Frustrated Lewis Pair‐Catalyzed Hydroboration of Nitriles: FLP Versus Borenium
Catalysis'
type: journal_article
user_id: '62844'
volume: 364
year: '2022'
...
---
_id: '19823'
abstract:
- lang: eng
text: '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:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Hauke
full_name: Conradi, Hauke
last_name: Conradi
- first_name: Sudhir
full_name: K. Sahoo, Sudhir
last_name: K. Sahoo
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Christian
full_name: A. Kaufmann, Christian
last_name: A. Kaufmann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Daniel
full_name: Abou-Ras, Daniel
last_name: Abou-Ras
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level
density and dipole layer formation at the surface of polycrystalline CuInSe2 thin
films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
apa: Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne,
T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and
dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta
Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028
bibtex: '@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020,
title={Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028},
journal={Acta Materialia}, 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}, year={2020} }'
chicago: Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian
A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig.
“Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation
at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia
200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
ieee: A. Elizabeth et al., “Correlating facet orientation, defect-level density
and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,”
Acta Materialia, vol. 200, 2020.
mla: Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density
and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”
Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
short: A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne,
H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
date_created: 2020-10-01T09:19:55Z
date_updated: 2022-01-06T06:54:13Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.actamat.2020.09.028
intvolume: ' 200'
keyword:
- Chalcopyrite absorber
- Scanning tunneling spectroscopy
- Electron backscatter diffraction
- Density functional theory
- Surface dipole
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Acta Materialia
publication_identifier:
issn:
- 1359-6454
status: public
title: Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films
type: journal_article
user_id: '71692'
volume: 200
year: '2020'
...
---
_id: '13238'
abstract:
- lang: eng
text: 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:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
last_name: Gerstmann
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf G.
full_name: Schmidt, Wolf G.
last_name: Schmidt
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal
of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4
× 1) phase transition. Journal of Computational Chemistry, 38(26),
2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition}, volume={38}, DOI={10.1002/jcc.24878},
number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas
and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282}
}'
chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient
PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4
× 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017):
2276–82. https://doi.org/10.1002/jcc.24878.'
ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282,
2017.
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational
Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry 38 (2017) 2276–2282.
date_created: 2019-09-16T12:39:15Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24878
intvolume: ' 38'
issue: '26'
keyword:
- density functional theory
- bonding
- crystal orbital Hamilton population
- indium nanowires
- phase transition
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) – (4 × 1) phase transition
type: journal_article
user_id: '71692'
volume: 38
year: '2017'
...
---
_id: '13240'
abstract:
- lang: eng
text: 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:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Matthias
full_name: Berg, Matthias
last_name: Berg
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the
quantum harmonic oscillator model based on localized wannier functions to describe
Van der Waals interactions in density functional theory. International Journal
of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150
apa: Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved
parameterization of the quantum harmonic oscillator model based on localized wannier
functions to describe Van der Waals interactions in density functional theory.
International Journal of Quantum Chemistry, 116(15), 1160–1165.
https://doi.org/10.1002/qua.25150
bibtex: '@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory}, volume={116},
DOI={10.1002/qua.25150}, number={15},
journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya
and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165}
}'
chicago: 'Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne.
“Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized
Wannier Functions to Describe Van Der Waals Interactions in Density Functional
Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016):
1160–65. https://doi.org/10.1002/qua.25150.'
ieee: P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory,” International
Journal of Quantum Chemistry, vol. 116, no. 15, pp. 1160–1165, 2016.
mla: Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic
Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals
Interactions in Density Functional Theory.” International Journal of Quantum
Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.
short: P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of
Quantum Chemistry 116 (2016) 1160–1165.
date_created: 2019-09-16T12:52:43Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/qua.25150
intvolume: ' 116'
issue: '15'
keyword:
- Wannier orbitals
- Van der Waals interactions
- density functional theory
- quantum harmonic oscillator
language:
- iso: eng
page: 1160-1165
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Journal of Quantum Chemistry
publication_status: published
status: public
title: Improved parameterization of the quantum harmonic oscillator model based on
localized wannier functions to describe Van der Waals interactions in density functional
theory
type: journal_article
user_id: '71692'
volume: 116
year: '2016'
...