---
_id: '13241'
abstract:
- lang: eng
text: The accuracy of water models derived from ab initio molecular dynamics simulations
by means on an improved force-matching scheme is assessed for various thermodynamic,
transport, and structural properties. It is found that although the resulting
force-matched water models are typically less accurate than fully empirical force
fields in predicting thermodynamic properties, they are nevertheless much more
accurate than generally appreciated in reproducing the structure of liquid water
and in fact superseding most of the commonly used empirical water models. This
development demonstrates the feasibility to routinely parametrize computationally
efficient yet predictive potential energy functions based on accurate ab initio
molecular dynamics simulations for a large variety of different systems. © 2016
Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations. Journal
of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &
Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models
derived from Ab initio molecular dynamics simulations. Journal of Computational
Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing
the accuracy of improved force-matched water models derived from Ab initio molecular
dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398},
number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas
and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and
Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }'
chicago: 'Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler,
Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched
Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal
of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.'
ieee: A. Köster et al., “Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations,” Journal
of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water
Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational
Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D.
Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
date_created: 2019-09-16T12:53:28Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24398
intvolume: ' 37'
issue: '19'
keyword:
- liquid water
- force matching
- ab initio
- molecular dynamics
- Monte Carlo
language:
- iso: eng
page: 1828-1838
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: Assessing the accuracy of improved force-matched water models derived from
Ab initio molecular dynamics simulations
type: journal_article
user_id: '71692'
volume: 37
year: '2016'
...
---
_id: '13252'
author:
- first_name: Kevin
full_name: Tierney, Kevin
last_name: Tierney
- first_name: Dario
full_name: Pacino, Dario
last_name: Pacino
- first_name: Stefan
full_name: Voß, Stefan
last_name: Voß
citation:
ama: Tierney K, Pacino D, Voß S. Solving the Pre-Marshalling Problem to Optimality
with A* and IDA*. Flexible Services and Manufacturing Journal. 2016:223-259.
doi:10.1007/s10696-016-9246-6
apa: Tierney, K., Pacino, D., & Voß, S. (2016). Solving the Pre-Marshalling
Problem to Optimality with A* and IDA*. Flexible Services and Manufacturing
Journal, 223–259. https://doi.org/10.1007/s10696-016-9246-6
bibtex: '@article{Tierney_Pacino_Voß_2016, title={Solving the Pre-Marshalling Problem
to Optimality with A* and IDA*}, DOI={10.1007/s10696-016-9246-6},
journal={Flexible Services and Manufacturing Journal}, author={Tierney, Kevin
and Pacino, Dario and Voß, Stefan}, year={2016}, pages={223–259} }'
chicago: Tierney, Kevin, Dario Pacino, and Stefan Voß. “Solving the Pre-Marshalling
Problem to Optimality with A* and IDA*.” Flexible Services and Manufacturing
Journal, 2016, 223–59. https://doi.org/10.1007/s10696-016-9246-6.
ieee: K. Tierney, D. Pacino, and S. Voß, “Solving the Pre-Marshalling Problem to
Optimality with A* and IDA*,” Flexible Services and Manufacturing Journal,
pp. 223–259, 2016.
mla: Tierney, Kevin, et al. “Solving the Pre-Marshalling Problem to Optimality with
A* and IDA*.” Flexible Services and Manufacturing Journal, 2016, pp. 223–59,
doi:10.1007/s10696-016-9246-6.
short: K. Tierney, D. Pacino, S. Voß, Flexible Services and Manufacturing Journal
(2016) 223–259.
date_created: 2019-09-17T13:53:21Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1007/s10696-016-9246-6
language:
- iso: eng
page: 223-259
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Flexible Services and Manufacturing Journal
publication_identifier:
issn:
- 1936-6582
- 1936-6590
publication_status: published
status: public
title: Solving the Pre-Marshalling Problem to Optimality with A* and IDA*
type: journal_article
user_id: '40778'
year: '2016'
...
---
_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: '6555'
author:
- first_name: Leander
full_name: Claes, Leander
id: '11829'
last_name: Claes
orcid: 0000-0002-4393-268X
- first_name: Thorsten
full_name: Meyer, Thorsten
last_name: Meyer
- first_name: Fabian
full_name: Bause, Fabian
last_name: Bause
- first_name: Jens
full_name: Rautenberg, Jens
last_name: Rautenberg
- first_name: Bernd
full_name: Henning, Bernd
id: '213'
last_name: Henning
citation:
ama: Claes L, Meyer T, Bause F, Rautenberg J, Henning B. Determination of the material
properties of polymers using laser-generated broadband ultrasound. Journal
of Sensors and Sensor Systems. 2016;5(1):187-196. doi:10.5194/jsss-5-187-2016
apa: Claes, L., Meyer, T., Bause, F., Rautenberg, J., & Henning, B. (2016).
Determination of the material properties of polymers using laser-generated broadband
ultrasound. Journal of Sensors and Sensor Systems, 5(1), 187–196.
https://doi.org/10.5194/jsss-5-187-2016
bibtex: '@article{Claes_Meyer_Bause_Rautenberg_Henning_2016, title={Determination
of the material properties of polymers using laser-generated broadband ultrasound},
volume={5}, DOI={10.5194/jsss-5-187-2016},
number={1}, journal={Journal of Sensors and Sensor Systems}, author={Claes, Leander
and Meyer, Thorsten and Bause, Fabian and Rautenberg, Jens and Henning, Bernd},
year={2016}, pages={187–196} }'
chicago: 'Claes, Leander, Thorsten Meyer, Fabian Bause, Jens Rautenberg, and Bernd
Henning. “Determination of the Material Properties of Polymers Using Laser-Generated
Broadband Ultrasound.” Journal of Sensors and Sensor Systems 5, no. 1 (2016):
187–96. https://doi.org/10.5194/jsss-5-187-2016.'
ieee: 'L. Claes, T. Meyer, F. Bause, J. Rautenberg, and B. Henning, “Determination
of the material properties of polymers using laser-generated broadband ultrasound,”
Journal of Sensors and Sensor Systems, vol. 5, no. 1, pp. 187–196, 2016,
doi: 10.5194/jsss-5-187-2016.'
mla: Claes, Leander, et al. “Determination of the Material Properties of Polymers
Using Laser-Generated Broadband Ultrasound.” Journal of Sensors and Sensor
Systems, vol. 5, no. 1, 2016, pp. 187–96, doi:10.5194/jsss-5-187-2016.
short: L. Claes, T. Meyer, F. Bause, J. Rautenberg, B. Henning, Journal of Sensors
and Sensor Systems 5 (2016) 187–196.
date_created: 2019-01-09T14:37:01Z
date_updated: 2024-06-20T13:48:10Z
department:
- _id: '49'
doi: 10.5194/jsss-5-187-2016
intvolume: ' 5'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.j-sens-sens-syst.net/5/187/2016/jsss-5-187-2016.pdf
oa: '1'
page: 187-196
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '87'
grant_number: '222271124'
name: Bestimmung komplexer akustischer Materialkenngrößen
- _id: '88'
grant_number: '260306237'
name: Ermittlung des hydrothermischen Alterungsverhaltens endlosfaserverstärkter
Thermoplaste und Entwicklung eines ultraschallbasierten Messsystems zur zerstörungsfreien
Charakterisierung des Alterungszustands für die Komponentenüberwachung und Restlebenszeitprädiktion
publication: Journal of Sensors and Sensor Systems
publication_identifier:
issn:
- 2194-878X
quality_controlled: '1'
status: public
title: Determination of the material properties of polymers using laser-generated
broadband ultrasound
type: journal_article
user_id: '11829'
volume: 5
year: '2016'
...
---
_id: '13917'
abstract:
- lang: eng
text: We present the synthesis of indium oxide (In2O3) inverse opal films with photonic
stop bands in the visible range by a structure replication method. Artificial
opal films made of poly(methyl methacrylate) (PMMA) spheres are utilized as template.
The opal films are deposited via sedimentation facilitated by ultrasonication,
and then impregnated by indium nitrate solution, which is thermally converted
to In2O3 after drying. The quality of the resulting inverse opal film depends
on many parameters; in this study the water content of the indium nitrate/PMMA
composite after drying is investigated. Comparison of the reflectance spectra
recorded by vis-spectroscopy with simulated data shows a good agreement between
the peak position and calculated stop band positions for the inverse opals. This
synthesis is less complex and highly efficient compared to most other techniques
and is suitable for use in many applications.
author:
- first_name: Sabrina
full_name: Amrehn, Sabrina
last_name: Amrehn
- first_name: Daniel
full_name: Berghoff, Daniel
id: '38175'
last_name: Berghoff
- first_name: Andreas
full_name: Nikitin, Andreas
last_name: Nikitin
- first_name: Matthias
full_name: Reichelt, Matthias
id: '138'
last_name: Reichelt
- first_name: Xia
full_name: Wu, Xia
last_name: Wu
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Thorsten
full_name: Wagner, Thorsten
last_name: Wagner
citation:
ama: Amrehn S, Berghoff D, Nikitin A, et al. Indium oxide inverse opal films synthesized
by structure replication method. Photonics and Nanostructures - Fundamentals
and Applications. 2016;19:55-63. doi:10.1016/j.photonics.2016.02.005
apa: Amrehn, S., Berghoff, D., Nikitin, A., Reichelt, M., Wu, X., Meier, T., &
Wagner, T. (2016). Indium oxide inverse opal films synthesized by structure replication
method. Photonics and Nanostructures - Fundamentals and Applications, 19,
55–63. https://doi.org/10.1016/j.photonics.2016.02.005
bibtex: '@article{Amrehn_Berghoff_Nikitin_Reichelt_Wu_Meier_Wagner_2016, title={Indium
oxide inverse opal films synthesized by structure replication method}, volume={19},
DOI={10.1016/j.photonics.2016.02.005},
journal={Photonics and Nanostructures - Fundamentals and Applications}, author={Amrehn,
Sabrina and Berghoff, Daniel and Nikitin, Andreas and Reichelt, Matthias and Wu,
Xia and Meier, Torsten and Wagner, Thorsten}, year={2016}, pages={55–63} }'
chicago: 'Amrehn, Sabrina, Daniel Berghoff, Andreas Nikitin, Matthias Reichelt,
Xia Wu, Torsten Meier, and Thorsten Wagner. “Indium Oxide Inverse Opal Films Synthesized
by Structure Replication Method.” Photonics and Nanostructures - Fundamentals
and Applications 19 (2016): 55–63. https://doi.org/10.1016/j.photonics.2016.02.005.'
ieee: 'S. Amrehn et al., “Indium oxide inverse opal films synthesized by
structure replication method,” Photonics and Nanostructures - Fundamentals
and Applications, vol. 19, pp. 55–63, 2016, doi: 10.1016/j.photonics.2016.02.005.'
mla: Amrehn, Sabrina, et al. “Indium Oxide Inverse Opal Films Synthesized by Structure
Replication Method.” Photonics and Nanostructures - Fundamentals and Applications,
vol. 19, 2016, pp. 55–63, doi:10.1016/j.photonics.2016.02.005.
short: S. Amrehn, D. Berghoff, A. Nikitin, M. Reichelt, X. Wu, T. Meier, T. Wagner,
Photonics and Nanostructures - Fundamentals and Applications 19 (2016) 55–63.
date_created: 2019-10-18T08:31:34Z
date_updated: 2023-04-16T21:20:25Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '2'
- _id: '308'
- _id: '230'
doi: 10.1016/j.photonics.2016.02.005
funded_apc: '1'
intvolume: ' 19'
language:
- iso: eng
page: 55-63
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Photonics and Nanostructures - Fundamentals and Applications
publication_identifier:
issn:
- 1569-4410
publication_status: published
status: public
title: Indium oxide inverse opal films synthesized by structure replication method
type: journal_article
user_id: '49063'
volume: 19
year: '2016'
...
---
_id: '13918'
article_number: 97460W
author:
- first_name: Reinold
full_name: Podzimski, Reinold
last_name: Podzimski
- first_name: Huynh Thanh
full_name: Duc, Huynh Thanh
last_name: Duc
- first_name: Shekhar
full_name: Priyadarshi, Shekhar
last_name: Priyadarshi
- first_name: Christian
full_name: Schmidt, Christian
last_name: Schmidt
- first_name: Mark
full_name: Bieler, Mark
last_name: Bieler
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: 'Podzimski R, Duc HT, Priyadarshi S, Schmidt C, Bieler M, Meier T. Photocurrents
in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch
equations. In: Betz M, Elezzabi AY, eds. Ultrafast Phenomena and Nanophotonics
XX. Vol 9746. SPIE Proceedings. SPIE; 2016. doi:10.1117/12.2208572'
apa: Podzimski, R., Duc, H. T., Priyadarshi, S., Schmidt, C., Bieler, M., &
Meier, T. (2016). Photocurrents in semiconductors and semiconductor quantum wells
analyzed by k.p-based Bloch equations. In M. Betz & A. Y. Elezzabi (Eds.),
Ultrafast Phenomena and Nanophotonics XX (No. 97460W; Vol. 9746). SPIE.
https://doi.org/10.1117/12.2208572
bibtex: '@inproceedings{Podzimski_Duc_Priyadarshi_Schmidt_Bieler_Meier_2016, series={SPIE
Proceedings}, title={Photocurrents in semiconductors and semiconductor quantum
wells analyzed by k.p-based Bloch equations}, volume={9746}, DOI={10.1117/12.2208572},
number={97460W}, booktitle={Ultrafast Phenomena and Nanophotonics XX}, publisher={SPIE},
author={Podzimski, Reinold and Duc, Huynh Thanh and Priyadarshi, Shekhar and Schmidt,
Christian and Bieler, Mark and Meier, Torsten}, editor={Betz, Markus and Elezzabi,
Abdulhakem Y.}, year={2016}, collection={SPIE Proceedings} }'
chicago: Podzimski, Reinold, Huynh Thanh Duc, Shekhar Priyadarshi, Christian Schmidt,
Mark Bieler, and Torsten Meier. “Photocurrents in Semiconductors and Semiconductor
Quantum Wells Analyzed by k.p-Based Bloch Equations.” In Ultrafast Phenomena
and Nanophotonics XX, edited by Markus Betz and Abdulhakem Y. Elezzabi, Vol.
9746. SPIE Proceedings. SPIE, 2016. https://doi.org/10.1117/12.2208572.
ieee: 'R. Podzimski, H. T. Duc, S. Priyadarshi, C. Schmidt, M. Bieler, and T. Meier,
“Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based
Bloch equations,” in Ultrafast Phenomena and Nanophotonics XX, 2016, vol.
9746, doi: 10.1117/12.2208572.'
mla: Podzimski, Reinold, et al. “Photocurrents in Semiconductors and Semiconductor
Quantum Wells Analyzed by k.p-Based Bloch Equations.” Ultrafast Phenomena and
Nanophotonics XX, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 9746,
97460W, SPIE, 2016, doi:10.1117/12.2208572.
short: 'R. Podzimski, H.T. Duc, S. Priyadarshi, C. Schmidt, M. Bieler, T. Meier,
in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XX, SPIE,
2016.'
date_created: 2019-10-18T08:33:43Z
date_updated: 2023-04-16T21:21:21Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
doi: 10.1117/12.2208572
editor:
- first_name: Markus
full_name: Betz, Markus
last_name: Betz
- first_name: Abdulhakem Y.
full_name: Elezzabi, Abdulhakem Y.
last_name: Elezzabi
intvolume: ' 9746'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ultrafast Phenomena and Nanophotonics XX
publication_status: published
publisher: SPIE
series_title: SPIE Proceedings
status: public
title: Photocurrents in semiconductors and semiconductor quantum wells analyzed by
k.p-based Bloch equations
type: conference
user_id: '49063'
volume: 9746
year: '2016'
...
---
_id: '22942'
abstract:
- lang: eng
text: "A microscopic approach that is based on the multisubband semiconductor Bloch
equations formulated in the basis of a 14-band k⋅p model is employed to compute
the temporal dynamics of photocurrents in GaAs quantum wells following excitation
with femtosecond laser pulses. This approach provides a transparent description
of the interband, intersubband, and intraband excitations, fully includes all
resonant as well as off-resonant excitations, and treats the light-matter interaction
nonperturbatively. For linearly polarized excitations, the photocurrents contain
contributions from shift and rectification currents. We numerically compute and
analyze these currents generated by excitation with femtosecond laser pulses for
[110]- and [111]-oriented GaAs quantum wells. It is shown that the often employed
perturbative \r\nχ(2) approach breaks down for peak fields larger than about 10
kV/cm, and that nonperturbative effects lead to a reduction of the peak values
of the shift and rectification currents and to temporal oscillations that originate
from Rabi flopping. In particular, we find a complex oscillatory photon energy
dependence of the magnitudes of the shift and rectification currents. Our simulations
demonstrate that this dependence is the result of mixing between the heavy- and
light-hole valence bands. This is a surprising finding since the band mixing has
an even larger influence on the strength of the photocurrents than the absorption
coefficient. For [110]-oriented GaAs quantum wells, the calculated photon energy
dependence is compared to experimental results, and good agreement is obtained.
This validates our theoretical approach."
article_number: '085305'
author:
- first_name: Huynh Thanh
full_name: Duc, Huynh Thanh
last_name: Duc
- first_name: Reinold
full_name: Podzimski, Reinold
last_name: Podzimski
- first_name: Shekhar
full_name: Priyadarshi, Shekhar
last_name: Priyadarshi
- first_name: Mark
full_name: Bieler, Mark
last_name: Bieler
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: 'Duc HT, Podzimski R, Priyadarshi S, Bieler M, Meier T. Ultrafast shift and
rectification photocurrents in GaAs quantum wells: Excitation intensity dependence
and the importance of band mixing. Physical Review B. 2016;94(8). doi:10.1103/physrevb.94.085305'
apa: 'Duc, H. T., Podzimski, R., Priyadarshi, S., Bieler, M., & Meier, T. (2016).
Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation
intensity dependence and the importance of band mixing. Physical Review B,
94(8), Article 085305. https://doi.org/10.1103/physrevb.94.085305'
bibtex: '@article{Duc_Podzimski_Priyadarshi_Bieler_Meier_2016, title={Ultrafast
shift and rectification photocurrents in GaAs quantum wells: Excitation intensity
dependence and the importance of band mixing}, volume={94}, DOI={10.1103/physrevb.94.085305},
number={8085305}, journal={Physical Review B}, publisher={American Physical Society},
author={Duc, Huynh Thanh and Podzimski, Reinold and Priyadarshi, Shekhar and Bieler,
Mark and Meier, Torsten}, year={2016} }'
chicago: 'Duc, Huynh Thanh, Reinold Podzimski, Shekhar Priyadarshi, Mark Bieler,
and Torsten Meier. “Ultrafast Shift and Rectification Photocurrents in GaAs Quantum
Wells: Excitation Intensity Dependence and the Importance of Band Mixing.” Physical
Review B 94, no. 8 (2016). https://doi.org/10.1103/physrevb.94.085305.'
ieee: 'H. T. Duc, R. Podzimski, S. Priyadarshi, M. Bieler, and T. Meier, “Ultrafast
shift and rectification photocurrents in GaAs quantum wells: Excitation intensity
dependence and the importance of band mixing,” Physical Review B, vol.
94, no. 8, Art. no. 085305, 2016, doi: 10.1103/physrevb.94.085305.'
mla: 'Duc, Huynh Thanh, et al. “Ultrafast Shift and Rectification Photocurrents
in GaAs Quantum Wells: Excitation Intensity Dependence and the Importance of Band
Mixing.” Physical Review B, vol. 94, no. 8, 085305, American Physical Society,
2016, doi:10.1103/physrevb.94.085305.'
short: H.T. Duc, R. Podzimski, S. Priyadarshi, M. Bieler, T. Meier, Physical Review
B 94 (2016).
date_created: 2021-08-06T08:41:28Z
date_updated: 2023-04-16T21:18:16Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
doi: 10.1103/physrevb.94.085305
intvolume: ' 94'
issue: '8'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society
status: public
title: 'Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation
intensity dependence and the importance of band mixing'
type: journal_article
user_id: '49063'
volume: 94
year: '2016'
...
---
_id: '13920'
abstract:
- lang: eng
text: We investigate the transient optical response in high-quality Cd0.88Zn0.12Te
crystals in the regime of slow light propagation on the lower exciton-polariton
branch. Femtosecond photoexcitation leads to very substantial transmission changes
in a ∼10-meV broad spectral range within the transparency window of the unexcited
semiconductor. These nonlinear optical signatures decay on picosecond time scales
governed by carrier thermalization and recombination. The temporal and spectral
dependence indicate the dynamical optical response as arising from excitation-induced
dephasing and perturbed free induction decay. Model simulations for the optical
response taking into account the actual exciton-polariton dispersion and excitation-induced
dephasing of a nonlinearly driven two-level system support this interpretation.
author:
- first_name: J.
full_name: Lohrenz, J.
last_name: Lohrenz
- first_name: S.
full_name: Melzer, S.
last_name: Melzer
- first_name: C.
full_name: Ruppert, C.
last_name: Ruppert
- first_name: I. A.
full_name: Akimov, I. A.
last_name: Akimov
- first_name: H.
full_name: Mariette, H.
last_name: Mariette
- first_name: Matthias
full_name: Reichelt, Matthias
id: '138'
last_name: Reichelt
- first_name: Alexander
full_name: Trautmann, Alexander
id: '38163'
last_name: Trautmann
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: M.
full_name: Betz, M.
last_name: Betz
citation:
ama: Lohrenz J, Melzer S, Ruppert C, et al. Ultrafast dynamical response of the
lower exciton-polariton branch in CdZnTe. Physical Review B. 2016;93(7).
doi:10.1103/physrevb.93.075201
apa: Lohrenz, J., Melzer, S., Ruppert, C., Akimov, I. A., Mariette, H., Reichelt,
M., Trautmann, A., Meier, T., & Betz, M. (2016). Ultrafast dynamical response
of the lower exciton-polariton branch in CdZnTe. Physical Review B, 93(7).
https://doi.org/10.1103/physrevb.93.075201
bibtex: '@article{Lohrenz_Melzer_Ruppert_Akimov_Mariette_Reichelt_Trautmann_Meier_Betz_2016,
title={Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe},
volume={93}, DOI={10.1103/physrevb.93.075201},
number={7}, journal={Physical Review B}, author={Lohrenz, J. and Melzer, S. and
Ruppert, C. and Akimov, I. A. and Mariette, H. and Reichelt, Matthias and Trautmann,
Alexander and Meier, Torsten and Betz, M.}, year={2016} }'
chicago: Lohrenz, J., S. Melzer, C. Ruppert, I. A. Akimov, H. Mariette, Matthias
Reichelt, Alexander Trautmann, Torsten Meier, and M. Betz. “Ultrafast Dynamical
Response of the Lower Exciton-Polariton Branch in CdZnTe.” Physical Review
B 93, no. 7 (2016). https://doi.org/10.1103/physrevb.93.075201.
ieee: 'J. Lohrenz et al., “Ultrafast dynamical response of the lower exciton-polariton
branch in CdZnTe,” Physical Review B, vol. 93, no. 7, 2016, doi: 10.1103/physrevb.93.075201.'
mla: Lohrenz, J., et al. “Ultrafast Dynamical Response of the Lower Exciton-Polariton
Branch in CdZnTe.” Physical Review B, vol. 93, no. 7, 2016, doi:10.1103/physrevb.93.075201.
short: J. Lohrenz, S. Melzer, C. Ruppert, I.A. Akimov, H. Mariette, M. Reichelt,
A. Trautmann, T. Meier, M. Betz, Physical Review B 93 (2016).
date_created: 2019-10-18T08:38:50Z
date_updated: 2023-04-16T21:23:54Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
- _id: '429'
doi: 10.1103/physrevb.93.075201
funded_apc: '1'
intvolume: ' 93'
issue: '7'
language:
- iso: eng
project:
- _id: '53'
name: TRR 142
- _id: '54'
name: TRR 142 - Project Area A
- _id: '59'
name: TRR 142 - Subproject A2
- _id: '64'
name: TRR 142 - Subproject A7
- _id: '56'
name: TRR 142 - Project Area C
- _id: '72'
name: TRR 142 - Subproject C2
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: 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: Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe
type: journal_article
user_id: '49063'
volume: 93
year: '2016'
...
---
_id: '25'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes.
In: Workshop on Approximate Computing (AC). ; 2016.'
apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in
Scientific Codes. Workshop on Approximate Computing (AC).
bibtex: '@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing
in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }'
chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing
in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific
Codes,” 2016.
mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop
on Approximate Computing (AC), 2016.
short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC),
2016.'
date_created: 2017-07-26T15:02:20Z
date_updated: 2023-09-26T13:25:17Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Workshop on Approximate Computing (AC)
quality_controlled: '1'
status: public
title: Using Approximate Computing in Scientific Codes
type: conference
user_id: '15278'
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: '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'
...
---
_id: '13478'
author:
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: N.
full_name: Esser, N.
last_name: Esser
- first_name: S.
full_name: Wippermann, S.
last_name: Wippermann
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes
of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417
apa: Speiser, E., Esser, N., Wippermann, S., & Schmidt, W. G. (2016). Surface
vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review
B, 94(7). https://doi.org/10.1103/physrevb.94.075417
bibtex: '@article{Speiser_Esser_Wippermann_Schmidt_2016, title={Surface vibrational
Raman modes of In:Si(111)(4×1)and(8×2)nanowires}, volume={94}, DOI={10.1103/physrevb.94.075417},
number={7}, journal={Physical Review B}, author={Speiser, E. and Esser, N. and
Wippermann, S. and Schmidt, Wolf Gero}, year={2016} }'
chicago: Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational
Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B 94,
no. 7 (2016). https://doi.org/10.1103/physrevb.94.075417.
ieee: 'E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational
Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol.
94, no. 7, 2016, doi: 10.1103/physrevb.94.075417.'
mla: Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”
Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
short: E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
date_created: 2019-09-30T11:36:41Z
date_updated: 2025-12-05T10:24:54Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.94.075417
intvolume: ' 94'
issue: '7'
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: Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
type: journal_article
user_id: '16199'
volume: 94
year: '2016'
...