---
_id: '13422'
author:
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: 'Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S.
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus. Journal of Computational Chemistry. Published online 2017:1752-1761.
doi:10.1002/jcc.24798'
apa: 'Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &
Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives:
Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761.
https://doi.org/10.1002/jcc.24798'
bibtex: '@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017,
title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus}, DOI={10.1002/jcc.24798},
journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller,
Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis,
Sonja}, year={2017}, pages={1752–1761} }'
chicago: 'Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf
Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced
Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry,
2017, 1752–61. https://doi.org/10.1002/jcc.24798.'
ieee: 'M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis,
“[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi:
10.1002/jcc.24798.'
mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives:
Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017,
pp. 1752–61, doi:10.1002/jcc.24798.'
short: M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
Journal of Computational Chemistry (2017) 1752–1761.
date_created: 2019-09-20T12:05:10Z
date_updated: 2025-12-05T10:11:02Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '305'
- _id: '2'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24798
funded_apc: '1'
language:
- iso: eng
page: 1752-1761
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: '[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13417'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
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. Published online 2017:2276-2282. 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, 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}, DOI={10.1002/jcc.24878},
journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann,
Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282}
}'
chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt.
“Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8
× 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 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, pp. 2276–2282, 2017, doi:
10.1002/jcc.24878.'
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, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry (2017) 2276–2282.
date_created: 2019-09-20T11:56:58Z
date_updated: 2025-12-05T10:13:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '304'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24878
funded_apc: '1'
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_identifier:
issn:
- 0192-8651
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: '16199'
year: '2017'
...
---
_id: '13414'
author:
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic
generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
apa: Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation
for the second-harmonic generation in Zn chalcogenides. Physical Review B,
96(23). https://doi.org/10.1103/physrevb.96.235206
bibtex: '@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation
for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={10.1103/physrevb.96.235206},
number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf
Gero}, year={2017} }'
chicago: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation
for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B
96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
ieee: 'A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the
second-harmonic generation in Zn chalcogenides,” Physical Review B, vol.
96, no. 23, 2017, doi: 10.1103/physrevb.96.235206.'
mla: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for
the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B,
vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
short: A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
date_created: 2019-09-20T11:42:24Z
date_updated: 2025-12-05T10:15:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.96.235206
funded_apc: '1'
intvolume: ' 96'
issue: '23'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn
chalcogenides
type: journal_article
user_id: '16199'
volume: 96
year: '2017'
...
---
_id: '13420'
author:
- first_name: Daijiro
full_name: Nozaki, Daijiro
last_name: Nozaki
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Nozaki D, Schmidt WG. Current density analysis of electron transport through
molecular wires in open quantum systems. Journal of Computational Chemistry.
2017;38:1685-1692. doi:10.1002/jcc.24812
apa: Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron
transport through molecular wires in open quantum systems. Journal of Computational
Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812
bibtex: '@article{Nozaki_Schmidt_2017, title={Current density analysis of electron
transport through molecular wires in open quantum systems}, volume={38}, DOI={10.1002/jcc.24812}, journal={Journal
of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero},
year={2017}, pages={1685–1692} }'
chicago: 'Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational
Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.'
ieee: 'D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport
through molecular wires in open quantum systems,” Journal of Computational
Chemistry, vol. 38, pp. 1685–1692, 2017, doi: 10.1002/jcc.24812.'
mla: Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational
Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
short: D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
date_created: 2019-09-20T12:02:27Z
date_updated: 2025-12-05T10:12:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24812
funded_apc: '1'
intvolume: ' 38'
language:
- iso: eng
page: 1685-1692
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Current density analysis of electron transport through molecular wires in open
quantum systems
type: journal_article
user_id: '16199'
volume: 38
year: '2017'
...
---
_id: '13418'
article_number: '413001'
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal
of Physics: Condensed Matter. Published online 2017. doi:10.1088/1361-648x/aa818d'
apa: 'Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic
perspective. Journal of Physics: Condensed Matter, Article 413001. https://doi.org/10.1088/1361-648x/aa818d'
bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic
perspective}, DOI={10.1088/1361-648x/aa818d},
number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna,
Simone and Schmidt, Wolf Gero}, year={2017} }'
chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.'
ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,”
Journal of Physics: Condensed Matter, Art. no. 413001, 2017, doi: 10.1088/1361-648x/aa818d.'
mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.'
short: 'S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).'
date_created: 2019-09-20T11:59:09Z
date_updated: 2025-12-05T10:13:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/1361-648x/aa818d
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: LiNbO3 surfaces from a microscopic perspective
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13412'
author:
- first_name: Dagny D.
full_name: Konieczna, Dagny D.
last_name: Konieczna
- first_name: Harry
full_name: Biller, Harry
last_name: Biller
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
citation:
ama: Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium
based ionic dyes for the hydrogen evolution reaction. Tetrahedron. Published
online 2017:142-149. doi:10.1016/j.tet.2017.11.053
apa: Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm,
R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction.
Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053
bibtex: '@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New
pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={10.1016/j.tet.2017.11.053},
journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte,
Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017},
pages={142–149} }'
chicago: Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam
Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution
Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
ieee: 'D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm,
“New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron,
pp. 142–149, 2017, doi: 10.1016/j.tet.2017.11.053.'
mla: Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen
Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
short: D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm,
Tetrahedron (2017) 142–149.
date_created: 2019-09-20T11:33:20Z
date_updated: 2025-12-05T10:16:13Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '312'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.tet.2017.11.053
language:
- iso: eng
page: 142-149
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Tetrahedron
publication_identifier:
issn:
- 0040-4020
publication_status: published
status: public
title: New pyridinium based ionic dyes for the hydrogen evolution reaction
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13803'
article_number: '465901'
author:
- first_name: P
full_name: Giannozzi, P
last_name: Giannozzi
- first_name: O
full_name: Andreussi, O
last_name: Andreussi
- first_name: T
full_name: Brumme, T
last_name: Brumme
- first_name: O
full_name: Bunau, O
last_name: Bunau
- first_name: M
full_name: Buongiorno Nardelli, M
last_name: Buongiorno Nardelli
- first_name: M
full_name: Calandra, M
last_name: Calandra
- first_name: R
full_name: Car, R
last_name: Car
- first_name: C
full_name: Cavazzoni, C
last_name: Cavazzoni
- first_name: D
full_name: Ceresoli, D
last_name: Ceresoli
- first_name: M
full_name: Cococcioni, M
last_name: Cococcioni
- first_name: N
full_name: Colonna, N
last_name: Colonna
- first_name: I
full_name: Carnimeo, I
last_name: Carnimeo
- first_name: A
full_name: Dal Corso, A
last_name: Dal Corso
- first_name: S
full_name: de Gironcoli, S
last_name: de Gironcoli
- first_name: P
full_name: Delugas, P
last_name: Delugas
- first_name: R A
full_name: DiStasio, R A
last_name: DiStasio
- first_name: A
full_name: Ferretti, A
last_name: Ferretti
- first_name: A
full_name: Floris, A
last_name: Floris
- first_name: G
full_name: Fratesi, G
last_name: Fratesi
- first_name: G
full_name: Fugallo, G
last_name: Fugallo
- first_name: R
full_name: Gebauer, R
last_name: Gebauer
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: F
full_name: Giustino, F
last_name: Giustino
- first_name: T
full_name: Gorni, T
last_name: Gorni
- first_name: J
full_name: Jia, J
last_name: Jia
- first_name: M
full_name: Kawamura, M
last_name: Kawamura
- first_name: H-Y
full_name: Ko, H-Y
last_name: Ko
- first_name: A
full_name: Kokalj, A
last_name: Kokalj
- first_name: E
full_name: Küçükbenli, E
last_name: Küçükbenli
- first_name: M
full_name: Lazzeri, M
last_name: Lazzeri
- first_name: M
full_name: Marsili, M
last_name: Marsili
- first_name: N
full_name: Marzari, N
last_name: Marzari
- first_name: F
full_name: Mauri, F
last_name: Mauri
- first_name: N L
full_name: Nguyen, N L
last_name: Nguyen
- first_name: H-V
full_name: Nguyen, H-V
last_name: Nguyen
- first_name: A
full_name: Otero-de-la-Roza, A
last_name: Otero-de-la-Roza
- first_name: L
full_name: Paulatto, L
last_name: Paulatto
- first_name: S
full_name: Poncé, S
last_name: Poncé
- first_name: D
full_name: Rocca, D
last_name: Rocca
- first_name: R
full_name: Sabatini, R
last_name: Sabatini
- first_name: B
full_name: Santra, B
last_name: Santra
- first_name: M
full_name: Schlipf, M
last_name: Schlipf
- first_name: A P
full_name: Seitsonen, A P
last_name: Seitsonen
- first_name: A
full_name: Smogunov, A
last_name: Smogunov
- first_name: I
full_name: Timrov, I
last_name: Timrov
- first_name: T
full_name: Thonhauser, T
last_name: Thonhauser
- first_name: P
full_name: Umari, P
last_name: Umari
- first_name: N
full_name: Vast, N
last_name: Vast
- first_name: X
full_name: Wu, X
last_name: Wu
- first_name: S
full_name: Baroni, S
last_name: Baroni
citation:
ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials
modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter.
2017;29(46). doi:10.1088/1361-648x/aa8f79'
apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli,
M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna,
N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A.,
Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities
for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed
Matter, 29(46), Article 465901. https://doi.org/10.1088/1361-648x/aa8f79'
bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et
al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO},
volume={29}, DOI={10.1088/1361-648x/aa8f79},
number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi,
P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra,
M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017}
}'
chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M
Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum
ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.'
ieee: 'P. Giannozzi et al., “Advanced capabilities for materials modelling
with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29,
no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.'
mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with
Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46,
465901, 2017, doi:10.1088/1361-648x/aa8f79.'
short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli,
M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I.
Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti,
A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni,
J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili,
N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto,
S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov,
I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics:
Condensed Matter 29 (2017).'
date_created: 2019-10-11T10:45:17Z
date_updated: 2025-12-16T07:55:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/1361-648x/aa8f79
funded_apc: '1'
intvolume: ' 29'
issue: '46'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Advanced capabilities for materials modelling with Quantum ESPRESSO
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '7481'
abstract:
- lang: eng
text: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe
compounds are determined within hybrid-density-functional theory and quasiparticle
calculations. It is found that the band-edge energies calculated on the G0W0 (Zn
chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully
self-consistent QSGW calculations are required for the correct description of
the Zn 3d bands. The quasiparticle band structures are used to calculate the linear
response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds.
Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter
approach. The calculated spectra are discussed in the context of previous experimental
data and present SHG measurements for ZnO.
article_number: '215702'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Nils
full_name: Weber, Nils
last_name: Weber
- first_name: Johannes
full_name: Mund, Johannes
last_name: Mund
- first_name: Dmitri R.
full_name: Yakovlev, Dmitri R.
last_name: Yakovlev
- first_name: Manfred
full_name: Bayer, Manfred
last_name: Bayer
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Cedrik
full_name: Meier, Cedrik
id: '20798'
last_name: Meier
orcid: https://orcid.org/0000-0002-3787-3572
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra
from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21).
doi:10.1088/1361-648x/aa6b2a'
apa: 'Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr,
A., Meier, C., & Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical
spectra from many-body calculations. Journal of Physics: Condensed Matter,
29(21), Article 215702. https://doi.org/10.1088/1361-648x/aa6b2a'
bibtex: '@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017,
title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations},
volume={29}, DOI={10.1088/1361-648x/aa6b2a},
number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev,
Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt,
Wolf Gero}, year={2017} }'
chicago: 'Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred
Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle
Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics:
Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.'
ieee: 'A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from
many-body calculations,” Journal of Physics: Condensed Matter, vol. 29,
no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.'
mla: 'Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from
Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29,
no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.'
short: 'A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C.
Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).'
date_created: 2019-02-04T13:46:58Z
date_updated: 2025-12-16T11:07:33Z
ddc:
- '530'
department:
- _id: '287'
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '429'
- _id: '27'
doi: 10.1088/1361-648x/aa6b2a
external_id:
isi:
- '000400093100001'
pmid:
- '28374685'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:01:15Z
date_updated: 2020-08-30T14:34:08Z
description: © 2017 IOP Publishing Ltd
file_id: '18574'
file_name: Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf
file_size: 2551657
relation: main_file
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
file_date_updated: 2020-08-30T14:34:08Z
has_accepted_license: '1'
intvolume: ' 29'
isi: '1'
issue: '21'
language:
- iso: eng
pmid: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '66'
name: TRR 142 - Subproject B1
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '10026'
abstract:
- lang: eng
text: "Congruent lithium niobate and lithium tantalate mixed crystals have been
grown over the complete\r\ncompositional range with the Czochralski method. The
structural and vibrational properties of the mixed\r\ncrystals are studied extensively
by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory.
The measured lattice parameters and vibrational frequencies are in good agreement
with our theoretical\r\npredictions. The observed dependence of the Raman frequencies
on the crystal composition is discussed on the\r\nbasis of the calculated phonon
displacement patterns. The phononic contribution to the static dielectric tensor\r\nis
calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the
pronounced dependence of\r\nthe optical response on the Ta concentration, lithium
niobate tantalate mixed crystals represent a perfect model\r\nsystem to study
the properties of uniaxial mixed ferroelectric materials for application in integrated
optics."
author:
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: H.
full_name: Yu, H.
last_name: Yu
- first_name: Y.
full_name: Wang, Y.
last_name: Wang
- first_name: H.
full_name: Zhang, H.
last_name: Zhang
citation:
ama: Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
apa: Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A.,
Yu, H., Wang, Y., & Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
bibtex: '@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016,
title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={10.1103/physrevb.93.184305},
journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld,
Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H.
and Wang, Y. and Zhang, H.}, year={2016} }'
chicago: Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero
Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties
of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
ieee: 'M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,”
Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.'
mla: Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.”
Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
short: M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu,
Y. Wang, H. Zhang, Physical Review B (2016).
date_created: 2019-05-29T07:55:07Z
date_updated: 2023-10-11T07:28:32Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1103/physrevb.93.184305
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '68'
grant_number: '231447078'
name: TRR 142 - Subproject B3
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Vibrational properties of LiNb1−xTaxO3 mixed crystals
type: journal_article
user_id: '22501'
year: '2016'
...
---
_id: '10024'
abstract:
- lang: eng
text: The influence of electronic many-body interactions, spin-orbit coupling, and
thermal lattice vibrations on the electronic structure of lithium niobate is calculated
from first principles. Self-energy calculations in the GW approximation show that
the inclusion of self-consistency in the Green function G and the screened Coulomb
potential W opens the band gap far stronger than found in previous G0W0 calculations
but slightly overestimates its actual value due to the neglect of excitonic effects
in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining
hybrid density functional theory with the QSGW0 scheme. The renormalization of
the band gap due to electron-phonon coupling, derived here using molecular dynamics
as well as density functional perturbation theory, reduces this value by about
0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the
fundamental gap but gives rise to a Rashba-like spin texture in the conduction
band.
article_number: '075205'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205'
apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &
Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit
coupling, and thermal effects. Physical Review B, 93(7), Article
075205. https://doi.org/10.1103/PhysRevB.93.075205'
bibtex: '@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects}, volume={93}, DOI={10.1103/PhysRevB.93.075205},
number={7075205}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann,
Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }'
chicago: 'Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr,
and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit
Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.'
ieee: 'A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G.
Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205,
2016, doi: 10.1103/PhysRevB.93.075205.'
mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions,
Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93,
no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.'
short: A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt,
Physical Review B 93 (2016).
date_created: 2019-05-29T07:50:59Z
date_updated: 2025-12-05T09:59:57Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '790'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevB.93.075205
external_id:
isi:
- '000370794800004'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T20:36:43Z
date_updated: 2020-08-30T14:39:23Z
description: © 2016 American Physical Society
file_id: '18469'
file_name: PhysRevB.93.075205.pdf
file_size: 1314637
relation: main_file
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
file_date_updated: 2020-08-30T14:39:23Z
has_accepted_license: '1'
intvolume: ' 93'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
type: journal_article
user_id: '16199'
volume: 93
year: '2016'
...
---
_id: '10025'
abstract:
- lang: eng
text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
calculated within density‐functional perturbation theory. The longitudinal optical
phonon modes are theoretically derived and compared with available experimental
data. Our results confirm the recent phonon assignment proposed by Margueron et
al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
A comparison with the phonon band structure of the related material LiNbO3 shows
minor differences that can be traced to the atomic‐mass difference between Ta
and Nb. The presence of phonons with imaginary frequencies for the paraelectric
phase suggests that it does not correspond to a minimum energy structure, and
is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
ferroelectric transition calculated from first principles. Physica Status Solidi
B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3
phonon dispersion and ferroelectric transition calculated from first principles.
Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles}, volume={253},
DOI={10.1002/pssb.201552576},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
pages={683–689} }'
chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
“LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.'
ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles,” Physica
Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.'
mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
Calculated from First Principles.” Physica Status Solidi B, vol. 253, no.
4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2025-12-05T09:58:55Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1002/pssb.201552576
external_id:
isi:
- '000374142500015'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:22:11Z
date_updated: 2020-08-30T14:41:39Z
description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18577'
file_name: pssb.201552576.pdf
file_size: 402594
relation: main_file
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
file_date_updated: 2020-08-30T14:41:39Z
has_accepted_license: '1'
intvolume: ' 253'
isi: '1'
issue: '4'
language:
- iso: eng
page: 683-689
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
type: journal_article
user_id: '16199'
volume: 253
year: '2016'
...
---
_id: '13492'
article_number: '025704'
author:
- first_name: Stefano
full_name: Tebi, Stefano
last_name: Tebi
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Giulia
full_name: Serrano, Giulia
last_name: Serrano
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Reinhold
full_name: Koch, Reinhold
last_name: Koch
- first_name: Stefan
full_name: Müllegger, Stefan
last_name: Müllegger
citation:
ama: Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure
of corrole monolayer on Ag(111). Nanotechnology. 2016;27. doi:10.1088/0957-4484/27/2/025704
apa: Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W.
G., Koch, R., & Müllegger, S. (2016). Manipulation resolves non-trivial structure
of corrole monolayer on Ag(111). Nanotechnology, 27, Article 025704.
https://doi.org/10.1088/0957-4484/27/2/025704
bibtex: '@article{Tebi_Aldahhak_Serrano_Schöfberger_Rauls_Schmidt_Koch_Müllegger_2016,
title={Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)},
volume={27}, DOI={10.1088/0957-4484/27/2/025704},
number={025704}, journal={Nanotechnology}, author={Tebi, Stefano and Aldahhak,
Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt,
Wolf Gero and Koch, Reinhold and Müllegger, Stefan}, year={2016} }'
chicago: Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva
Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves
Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology
27 (2016). https://doi.org/10.1088/0957-4484/27/2/025704.
ieee: 'S. Tebi et al., “Manipulation resolves non-trivial structure of corrole
monolayer on Ag(111),” Nanotechnology, vol. 27, Art. no. 025704, 2016,
doi: 10.1088/0957-4484/27/2/025704.'
mla: Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole
Monolayer on Ag(111).” Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
short: S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt,
R. Koch, S. Müllegger, Nanotechnology 27 (2016).
date_created: 2019-09-30T12:29:16Z
date_updated: 2025-12-05T10:20:57Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/0957-4484/27/2/025704
funded_apc: '1'
intvolume: ' 27'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nanotechnology
publication_identifier:
issn:
- 0957-4484
- 1361-6528
publication_status: published
status: public
title: Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
type: journal_article
user_id: '16199'
volume: 27
year: '2016'
...
---
_id: '13491'
author:
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Felix
full_name: Faschinger, Felix
last_name: Faschinger
- first_name: Samir
full_name: Chattopadhyay, Samir
last_name: Chattopadhyay
- first_name: Snehadri
full_name: Bhakta, Snehadri
last_name: Bhakta
- first_name: Biswajit
full_name: Mondal, Biswajit
last_name: Mondal
- first_name: Johannes A. A. W.
full_name: Elemans, Johannes A. A. W.
last_name: Elemans
- first_name: Stefan
full_name: Müllegger, Stefan
last_name: Müllegger
- first_name: Stefano
full_name: Tebi, Stefano
last_name: Tebi
- first_name: Reinhold
full_name: Koch, Reinhold
last_name: Koch
- first_name: Florian
full_name: Klappenberger, Florian
last_name: Klappenberger
- first_name: Mateusz
full_name: Paszkiewicz, Mateusz
last_name: Paszkiewicz
- first_name: Johannes V.
full_name: Barth, Johannes V.
last_name: Barth
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Abhishek
full_name: Dey, Abhishek
last_name: Dey
citation:
ama: Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst
for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie
International Edition. Published online 2016:2350-2355. doi:10.1002/anie.201508404
apa: Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B.,
Elemans, J. A. A. W., Müllegger, S., Tebi, S., Koch, R., Klappenberger, F., Paszkiewicz,
M., Barth, J. V., Rauls, E., Aldahhak, H., Schmidt, W. G., & Dey, A. (2016).
A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions
in Water. Angewandte Chemie International Edition, 2350–2355. https://doi.org/10.1002/anie.201508404
bibtex: '@article{Schöfberger_Faschinger_Chattopadhyay_Bhakta_Mondal_Elemans_Müllegger_Tebi_Koch_Klappenberger_et
al._2016, title={A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen
Reduction Reactions in Water}, DOI={10.1002/anie.201508404},
journal={Angewandte Chemie International Edition}, author={Schöfberger, Wolfgang
and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal,
Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano
and Koch, Reinhold and Klappenberger, Florian and et al.}, year={2016}, pages={2350–2355}
}'
chicago: Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri
Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A
Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions
in Water.” Angewandte Chemie International Edition, 2016, 2350–55. https://doi.org/10.1002/anie.201508404.
ieee: 'W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen
Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International
Edition, pp. 2350–2355, 2016, doi: 10.1002/anie.201508404.'
mla: Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution
and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition,
2016, pp. 2350–55, doi:10.1002/anie.201508404.
short: W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W.
Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V.
Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International
Edition (2016) 2350–2355.
date_created: 2019-09-30T12:27:10Z
date_updated: 2025-12-05T10:21:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/anie.201508404
language:
- iso: eng
page: 2350-2355
publication: Angewandte Chemie International Edition
publication_identifier:
issn:
- 1433-7851
publication_status: published
status: public
title: A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions
in Water
type: journal_article
user_id: '16199'
year: '2016'
...
---
_id: '13476'
author:
- first_name: Nora Jenny
full_name: Vollmers, Nora Jenny
last_name: Vollmers
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Alexander
full_name: Hoffmann, Alexander
last_name: Hoffmann
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
citation:
ama: 'Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution
X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704'
apa: 'Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller,
M., Schmidt, W. G., Gerstmann, U., & Bauer, M. (2016). Experimental and Theoretical
High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation
of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704'
bibtex: '@article{Vollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016,
title={Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy:
Implications for the Investigation of the Entatic State}, volume={55}, DOI={10.1021/acs.inorgchem.6b01704},
journal={Inorganic Chemistry}, author={Vollmers, Nora Jenny and Müller, Patrick
and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt,
Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}, year={2016}, pages={11694–11706}
}'
chicago: 'Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis,
Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental
and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications
for the Investigation of the Entatic State.” Inorganic Chemistry 55 (2016):
11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.'
ieee: 'N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution
X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.'
mla: 'Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution
X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.'
short: N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G.
Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
date_created: 2019-09-30T11:31:03Z
date_updated: 2025-12-05T10:26:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '306'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.inorgchem.6b01704
intvolume: ' 55'
language:
- iso: eng
page: 11694-11706
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Inorganic Chemistry
publication_identifier:
issn:
- 0020-1669
- 1520-510X
publication_status: published
status: public
title: 'Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy:
Implications for the Investigation of the Entatic State'
type: journal_article
user_id: '16199'
volume: 55
year: '2016'
...
---
_id: '13477'
author:
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Benjamin
full_name: Grimm-Lebsanft, Benjamin
last_name: Grimm-Lebsanft
- first_name: Arne
full_name: Goos, Arne
last_name: Goos
- first_name: Stephan
full_name: Binder, Stephan
last_name: Binder
- first_name: Michael
full_name: Rübhausen, Michael
last_name: Rübhausen
- first_name: Martin
full_name: Bernard, Martin
last_name: Bernard
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Serge
full_name: Gorelsky, Serge
last_name: Gorelsky
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond
core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192.
doi:10.1002/jcc.24439
apa: Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard,
M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &
Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
bibtex: '@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et
al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2},
volume={37}, DOI={10.1002/jcc.24439},
number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias
and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen,
Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann,
Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }'
chicago: 'Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael
Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond
Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24
(2016): 2181–92. https://doi.org/10.1002/jcc.24439.'
ieee: 'M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,”
Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192,
2016, doi: 10.1002/jcc.24439.'
mla: Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.”
Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92,
doi:10.1002/jcc.24439.
short: M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard,
A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
Journal of Computational Chemistry 37 (2016) 2181–2192.
date_created: 2019-09-30T11:34:50Z
date_updated: 2025-12-05T10:25:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24439
intvolume: ' 37'
issue: 23-24
language:
- iso: eng
page: 2181-2192
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13479'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Frank
full_name: Ortmann, Frank
last_name: Ortmann
- first_name: Michel
full_name: Panhans, Michel
last_name: Panhans
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and
Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal
of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
apa: Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &
Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase
P3HT Calculated from First Principles. The Journal of Physical Chemistry B,
120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
bibtex: '@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent
Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles},
volume={120}, DOI={10.1021/acs.jpcb.6b03598},
journal={The Journal of Physical Chemistry B}, author={Lücke, Andreas and Ortmann,
Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe
and Schmidt, Wolf Gero}, year={2016}, pages={5572–5580} }'
chicago: 'Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls,
Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and
Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal
of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.'
ieee: 'A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit
in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical
Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.'
mla: Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in
Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical
Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
short: A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G.
Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
date_created: 2019-09-30T11:42:37Z
date_updated: 2025-12-05T10:24:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '790'
- _id: '27'
doi: 10.1021/acs.jpcb.6b03598
intvolume: ' 120'
language:
- iso: eng
page: 5572-5580
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
status: public
title: Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated
from First Principles
type: journal_article
user_id: '16199'
volume: 120
year: '2016'
...
---
_id: '13480'
author:
- first_name: A.
full_name: Paulheim, A.
last_name: Paulheim
- first_name: C.
full_name: Marquardt, C.
last_name: Marquardt
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: M.
full_name: Sokolowski, M.
last_name: Sokolowski
citation:
ama: Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. Inhomogeneous
and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed
at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry
C. 2016;10:11926-11937. doi:10.1021/acs.jpcc.6b01956
apa: Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &
Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical
Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The
Journal of Physical Chemistry C, 10, 11926–11937. https://doi.org/10.1021/acs.jpcc.6b01956
bibtex: '@article{Paulheim_Marquardt_Aldahhak_Rauls_Schmidt_Sokolowski_2016, title={Inhomogeneous
and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed
at Step Edges of Alkali Halide Surfaces}, volume={10}, DOI={10.1021/acs.jpcc.6b01956},
journal={The Journal of Physical Chemistry C}, author={Paulheim, A. and Marquardt,
C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.},
year={2016}, pages={11926–11937} }'
chicago: 'Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt,
and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra
of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal
of Physical Chemistry C 10 (2016): 11926–37. https://doi.org/10.1021/acs.jpcc.6b01956.'
ieee: 'A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski,
“Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules
Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical
Chemistry C, vol. 10, pp. 11926–11937, 2016, doi: 10.1021/acs.jpcc.6b01956.'
mla: Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical
Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.”
The Journal of Physical Chemistry C, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
short: A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski,
The Journal of Physical Chemistry C 10 (2016) 11926–11937.
date_created: 2019-09-30T11:48:22Z
date_updated: 2025-12-05T10:24:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpcc.6b01956
intvolume: ' 10'
language:
- iso: eng
page: 11926-11937
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules
Adsorbed at Step Edges of Alkali Halide Surfaces
type: journal_article
user_id: '16199'
volume: 10
year: '2016'
...
---
_id: '13485'
author:
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: C.
full_name: Dues, C.
last_name: Dues
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: F.
full_name: Timmer, F.
last_name: Timmer
- first_name: J.
full_name: Wollschläger, J.
last_name: Wollschläger
- first_name: M.
full_name: Franz, M.
last_name: Franz
- first_name: S.
full_name: Appelfeller, S.
last_name: Appelfeller
- first_name: M.
full_name: Dähne, M.
last_name: Dähne
citation:
ama: Sanna S, Dues C, Schmidt WG, et al. Rare-earth silicide thin films on the Si(111)
surface. Physical Review B. 2016;93(19). doi:10.1103/physrevb.93.195407
apa: Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M.,
Appelfeller, S., & Dähne, M. (2016). Rare-earth silicide thin films on the
Si(111) surface. Physical Review B, 93(19). https://doi.org/10.1103/physrevb.93.195407
bibtex: '@article{Sanna_Dues_Schmidt_Timmer_Wollschläger_Franz_Appelfeller_Dähne_2016,
title={Rare-earth silicide thin films on the Si(111) surface}, volume={93}, DOI={10.1103/physrevb.93.195407},
number={19}, journal={Physical Review B}, author={Sanna, S. and Dues, C. and Schmidt,
Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S.
and Dähne, M.}, year={2016} }'
chicago: Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz,
S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.”
Physical Review B 93, no. 19 (2016). https://doi.org/10.1103/physrevb.93.195407.
ieee: 'S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,”
Physical Review B, vol. 93, no. 19, 2016, doi: 10.1103/physrevb.93.195407.'
mla: Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.”
Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
short: S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S.
Appelfeller, M. Dähne, Physical Review B 93 (2016).
date_created: 2019-09-30T12:10:50Z
date_updated: 2025-12-05T10:23:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.93.195407
funded_apc: '1'
intvolume: ' 93'
issue: '19'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Rare-earth silicide thin films on the Si(111) surface
type: journal_article
user_id: '16199'
volume: 93
year: '2016'
...
---
_id: '13487'
author:
- first_name: M.
full_name: Witte, M.
last_name: Witte
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: G.
full_name: Henkel, G.
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory
of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational
Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
apa: Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016).
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289
bibtex: '@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional
theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37},
DOI={10.1002/jcc.24289}, journal={Journal
of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam
and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }'
chicago: 'Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt.
“Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.”
Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.'
ieee: 'M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density
functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal
of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.'
mla: Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond
Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37,
2016, pp. 1005–18, doi:10.1002/jcc.24289.
short: M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational
Chemistry 37 (2016) 1005–1018.
date_created: 2019-09-30T12:17:57Z
date_updated: 2025-12-05T10:22:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '27'
- _id: '230'
doi: 10.1002/jcc.24289
intvolume: ' 37'
language:
- iso: eng
page: 1005-1018
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13481'
author:
- first_name: Eric
full_name: Jeckelmann, Eric
last_name: Jeckelmann
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Eugen
full_name: Speiser, Eugen
last_name: Speiser
- first_name: Norbert
full_name: Esser, Norbert
last_name: Esser
citation:
ama: Jeckelmann E, Sanna S, Schmidt WG, Speiser E, Esser N. Grand canonical Peierls
transition in In/Si(111). Physical Review B. 2016;93(24). doi:10.1103/physrevb.93.241407
apa: Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., & Esser, N. (2016).
Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24).
https://doi.org/10.1103/physrevb.93.241407
bibtex: '@article{Jeckelmann_Sanna_Schmidt_Speiser_Esser_2016, title={Grand canonical
Peierls transition in In/Si(111)}, volume={93}, DOI={10.1103/physrevb.93.241407},
number={24}, journal={Physical Review B}, author={Jeckelmann, Eric and Sanna,
Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert}, year={2016}
}'
chicago: Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert
Esser. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review
B 93, no. 24 (2016). https://doi.org/10.1103/physrevb.93.241407.
ieee: 'E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand
canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93,
no. 24, 2016, doi: 10.1103/physrevb.93.241407.'
mla: Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).”
Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
short: E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review
B 93 (2016).
date_created: 2019-09-30T11:51:43Z
date_updated: 2025-12-05T10:23:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.93.241407
funded_apc: '1'
intvolume: ' 93'
issue: '24'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Grand canonical Peierls transition in In/Si(111)
type: journal_article
user_id: '16199'
volume: 93
year: '2016'
...