---
_id: '13353'
article_number: '31056'
author:
- first_name: Przemyslaw
  full_name: Lewandowski, Przemyslaw
  last_name: Lewandowski
- first_name: Samuel M. H.
  full_name: Luk, Samuel M. H.
  last_name: Luk
- first_name: Chris K. P.
  full_name: Chan, Chris K. P.
  last_name: Chan
- first_name: P. T.
  full_name: Leung, P. T.
  last_name: Leung
- first_name: N. H.
  full_name: Kwong, N. H.
  last_name: Kwong
- first_name: Rolf
  full_name: Binder, Rolf
  last_name: Binder
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and
    transistor functionality using optical parametric oscillation in a spinor polariton
    fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href="https://doi.org/10.1364/oe.25.031056">10.1364/oe.25.031056</a>
  apa: Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H.,
    Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor
    functionality using optical parametric oscillation in a spinor polariton fluid.
    <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href="https://doi.org/10.1364/oe.25.031056">https://doi.org/10.1364/oe.25.031056</a>
  bibtex: '@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional
    optical switching and transistor functionality using optical parametric oscillation
    in a spinor polariton fluid}, volume={25}, DOI={<a href="https://doi.org/10.1364/oe.25.031056">10.1364/oe.25.031056</a>},
    number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and
    Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and
    Binder, Rolf and Schumacher, Stefan}, year={2017} }'
  chicago: Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung,
    N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching
    and Transistor Functionality Using Optical Parametric Oscillation in a Spinor
    Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href="https://doi.org/10.1364/oe.25.031056">https://doi.org/10.1364/oe.25.031056</a>.
  ieee: 'P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor
    functionality using optical parametric oscillation in a spinor polariton fluid,”
    <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href="https://doi.org/10.1364/oe.25.031056">10.1364/oe.25.031056</a>.'
  mla: Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor
    Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.”
    <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href="https://doi.org/10.1364/oe.25.031056">10.1364/oe.25.031056</a>.
  short: P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder,
    S. Schumacher, Optics Express 25 (2017).
date_created: 2019-09-19T13:58:49Z
date_updated: 2025-12-05T10:03:13Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1364/oe.25.031056
intvolume: '        25'
issue: '25'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Optics Express
publication_identifier:
  issn:
  - 1094-4087
publication_status: published
status: public
title: Directional optical switching and transistor functionality using optical parametric
  oscillation in a spinor polariton fluid
type: journal_article
user_id: '16199'
volume: 25
year: '2017'
...
---
_id: '13354'
author:
- first_name: S. M. H.
  full_name: Luk, S. M. H.
  last_name: Luk
- first_name: N. H.
  full_name: Kwong, N. H.
  last_name: Kwong
- first_name: P.
  full_name: Lewandowski, P.
  last_name: Lewandowski
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: R.
  full_name: Binder, R.
  last_name: Binder
citation:
  ama: Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. Optically Controlled
    Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical
    Review Letters</i>. 2017;119(11). doi:<a href="https://doi.org/10.1103/physrevlett.119.113903">10.1103/physrevlett.119.113903</a>
  apa: Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., &#38; Binder,
    R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic
    Quantum Fluid. <i>Physical Review Letters</i>, <i>119</i>(11). <a href="https://doi.org/10.1103/physrevlett.119.113903">https://doi.org/10.1103/physrevlett.119.113903</a>
  bibtex: '@article{Luk_Kwong_Lewandowski_Schumacher_Binder_2017, title={Optically
    Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid},
    volume={119}, DOI={<a href="https://doi.org/10.1103/physrevlett.119.113903">10.1103/physrevlett.119.113903</a>},
    number={11}, journal={Physical Review Letters}, author={Luk, S. M. H. and Kwong,
    N. H. and Lewandowski, P. and Schumacher, Stefan and Binder, R.}, year={2017}
    }'
  chicago: Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder.
    “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
    Fluid.” <i>Physical Review Letters</i> 119, no. 11 (2017). <a href="https://doi.org/10.1103/physrevlett.119.113903">https://doi.org/10.1103/physrevlett.119.113903</a>.
  ieee: 'S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. Binder,
    “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
    Fluid,” <i>Physical Review Letters</i>, vol. 119, no. 11, 2017, doi: <a href="https://doi.org/10.1103/physrevlett.119.113903">10.1103/physrevlett.119.113903</a>.'
  mla: Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation
    in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i>, vol. 119, no.
    11, 2017, doi:<a href="https://doi.org/10.1103/physrevlett.119.113903">10.1103/physrevlett.119.113903</a>.
  short: S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical
    Review Letters 119 (2017).
date_created: 2019-09-19T13:59:49Z
date_updated: 2025-12-05T10:02:42Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.119.113903
intvolume: '       119'
issue: '11'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
  Fluid
type: journal_article
user_id: '16199'
volume: 119
year: '2017'
...
---
_id: '13364'
article_number: '034006'
author:
- first_name: N H
  full_name: Kwong, N H
  last_name: Kwong
- first_name: C Y
  full_name: Tsang, C Y
  last_name: Tsang
- first_name: Samuel M H
  full_name: Luk, Samuel M H
  last_name: Luk
- first_name: Y C
  full_name: Tse, Y C
  last_name: Tse
- first_name: Chris K P
  full_name: Chan, Chris K P
  last_name: Chan
- first_name: P
  full_name: Lewandowski, P
  last_name: Lewandowski
- first_name: P T
  full_name: Leung, P T
  last_name: Leung
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: R
  full_name: Binder, R
  last_name: Binder
citation:
  ama: Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density
    patterns in a semiconductor microcavity. <i>Physica Scripta</i>. Published online
    2017. doi:<a href="https://doi.org/10.1088/1402-4896/aa58f6">10.1088/1402-4896/aa58f6</a>
  apa: Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski,
    P., Leung, P. T., Schumacher, S., &#38; Binder, R. (2017). Optical switching of
    polariton density patterns in a semiconductor microcavity. <i>Physica Scripta</i>,
    Article 034006. <a href="https://doi.org/10.1088/1402-4896/aa58f6">https://doi.org/10.1088/1402-4896/aa58f6</a>
  bibtex: '@article{Kwong_Tsang_Luk_Tse_Chan_Lewandowski_Leung_Schumacher_Binder_2017,
    title={Optical switching of polariton density patterns in a semiconductor microcavity},
    DOI={<a href="https://doi.org/10.1088/1402-4896/aa58f6">10.1088/1402-4896/aa58f6</a>},
    number={034006}, journal={Physica Scripta}, author={Kwong, N H and Tsang, C Y
    and Luk, Samuel M H and Tse, Y C and Chan, Chris K P and Lewandowski, P and Leung,
    P T and Schumacher, Stefan and Binder, R}, year={2017} }'
  chicago: Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski,
    P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density
    Patterns in a Semiconductor Microcavity.” <i>Physica Scripta</i>, 2017. <a href="https://doi.org/10.1088/1402-4896/aa58f6">https://doi.org/10.1088/1402-4896/aa58f6</a>.
  ieee: 'N. H. Kwong <i>et al.</i>, “Optical switching of polariton density patterns
    in a semiconductor microcavity,” <i>Physica Scripta</i>, Art. no. 034006, 2017,
    doi: <a href="https://doi.org/10.1088/1402-4896/aa58f6">10.1088/1402-4896/aa58f6</a>.'
  mla: Kwong, N. H., et al. “Optical Switching of Polariton Density Patterns in a
    Semiconductor Microcavity.” <i>Physica Scripta</i>, 034006, 2017, doi:<a href="https://doi.org/10.1088/1402-4896/aa58f6">10.1088/1402-4896/aa58f6</a>.
  short: N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski,
    P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
date_created: 2019-09-19T14:29:54Z
date_updated: 2025-12-05T10:01:39Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
doi: 10.1088/1402-4896/aa58f6
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Scripta
publication_identifier:
  issn:
  - 0031-8949
  - 1402-4896
publication_status: published
status: public
title: Optical switching of polariton density patterns in a semiconductor microcavity
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13360'
author:
- first_name: Christian
  full_name: Wiebeler, Christian
  last_name: Wiebeler
- first_name: Felix
  full_name: Plasser, Felix
  last_name: Plasser
- first_name: Gordon J.
  full_name: Hedley, Gordon J.
  last_name: Hedley
- first_name: Arvydas
  full_name: Ruseckas, Arvydas
  last_name: Ruseckas
- first_name: Ifor D. W.
  full_name: Samuel, Ifor D. W.
  last_name: Samuel
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast
    Electronic Energy Transfer in an Orthogonal Molecular Dyad. <i>The Journal of
    Physical Chemistry Letters</i>. Published online 2017:1086-1092. doi:<a href="https://doi.org/10.1021/acs.jpclett.7b00089">10.1021/acs.jpclett.7b00089</a>
  apa: Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., &#38;
    Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular
    Dyad. <i>The Journal of Physical Chemistry Letters</i>, 1086–1092. <a href="https://doi.org/10.1021/acs.jpclett.7b00089">https://doi.org/10.1021/acs.jpclett.7b00089</a>
  bibtex: '@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast
    Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={<a href="https://doi.org/10.1021/acs.jpclett.7b00089">10.1021/acs.jpclett.7b00089</a>},
    journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian
    and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor
    D. W. and Schumacher, Stefan}, year={2017}, pages={1086–1092} }'
  chicago: Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas,
    Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer
    in an Orthogonal Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>,
    2017, 1086–92. <a href="https://doi.org/10.1021/acs.jpclett.7b00089">https://doi.org/10.1021/acs.jpclett.7b00089</a>.
  ieee: 'C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and
    S. Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular
    Dyad,” <i>The Journal of Physical Chemistry Letters</i>, pp. 1086–1092, 2017,
    doi: <a href="https://doi.org/10.1021/acs.jpclett.7b00089">10.1021/acs.jpclett.7b00089</a>.'
  mla: Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal
    Molecular Dyad.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 1086–92,
    doi:<a href="https://doi.org/10.1021/acs.jpclett.7b00089">10.1021/acs.jpclett.7b00089</a>.
  short: C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher,
    The Journal of Physical Chemistry Letters (2017) 1086–1092.
date_created: 2019-09-19T14:21:34Z
date_updated: 2025-12-05T10:02:19Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1021/acs.jpclett.7b00089
language:
- iso: eng
page: 1086-1092
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
  issn:
  - 1948-7185
publication_status: published
status: public
title: Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '10021'
abstract:
- lang: eng
  text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from
    first principles. The dielectric functions are calculated within time-dependent
    density-functional theory, and a model long-range contribution is employed for
    the exchange-correlation kernel in order to account for the electron-hole binding.
    Our study focuses on the influence of substitutional titanium atoms on lithium
    sites. We show that an increasing titanium concentration enhances the values of
    the refractive indices and the reflectivity.
article_number: '034401'
article_type: original
author:
- first_name: Michael
  full_name: Friedrich, Michael
  last_name: Friedrich
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
citation:
  ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped
    lithium niobate from time-dependent density-functional theory. <i>Physical Review
    Materials</i>. 2017;1(3). doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.034401">10.1103/PhysRevMaterials.1.034401</a>
  apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical
    properties of titanium-doped lithium niobate from time-dependent density-functional
    theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href="https://doi.org/10.1103/PhysRevMaterials.1.034401">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>
  bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties
    of titanium-doped lithium niobate from time-dependent density-functional theory},
    volume={1}, DOI={<a href="https://doi.org/10.1103/PhysRevMaterials.1.034401">10.1103/PhysRevMaterials.1.034401</a>},
    number={3034401}, journal={Physical Review Materials}, publisher={American Physical
    Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
    and Sanna, Simone}, year={2017} }'
  chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
    “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional
    Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href="https://doi.org/10.1103/PhysRevMaterials.1.034401">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>.
  ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties
    of titanium-doped lithium niobate from time-dependent density-functional theory,”
    <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a
    href="https://doi.org/10.1103/PhysRevMaterials.1.034401">10.1103/PhysRevMaterials.1.034401</a>.'
  mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate
    from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>,
    vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.034401">10.1103/PhysRevMaterials.1.034401</a>.
  short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
    1 (2017).
date_created: 2019-05-29T07:42:33Z
date_updated: 2025-12-05T10:07:07Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.034401
external_id:
  isi:
  - '000416562300001'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-27T19:39:54Z
  date_updated: 2020-08-30T14:36:11Z
  description: © 2017 American Physical Society
  file_id: '18467'
  file_name: PhysRevMaterials.1.034401.pdf
  file_size: 708075
  relation: main_file
  title: Optical properties of titanium-doped lithium niobate from time-dependent
    density-functional theory
file_date_updated: 2020-08-30T14:36:11Z
has_accepted_license: '1'
intvolume: '         1'
isi: '1'
issue: '3'
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: '68'
  name: TRR 142 - Subproject B3
publication: Physical Review Materials
publication_identifier:
  issn:
  - 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
  record:
  - id: '13410'
    relation: other
    status: public
status: public
title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional
  theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13424'
author:
- first_name: Hazem
  full_name: Aldahhak, Hazem
  id: '26687'
  last_name: Aldahhak
- first_name: M.
  full_name: Paszkiewicz, M.
  last_name: Paszkiewicz
- first_name: F.
  full_name: Allegretti, F.
  last_name: Allegretti
- first_name: D. A.
  full_name: Duncan, D. A.
  last_name: Duncan
- first_name: S.
  full_name: Tebi, S.
  last_name: Tebi
- first_name: P. S.
  full_name: Deimel, P. S.
  last_name: Deimel
- first_name: P.
  full_name: Casado Aguilar, P.
  last_name: Casado Aguilar
- first_name: Y.-Q.
  full_name: Zhang, Y.-Q.
  last_name: Zhang
- first_name: A. C.
  full_name: Papageorgiou, A. C.
  last_name: Papageorgiou
- first_name: R.
  full_name: Koch, R.
  last_name: Koch
- first_name: J. V.
  full_name: Barth, J. V.
  last_name: Barth
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Müllegger, S.
  last_name: Müllegger
- first_name: W.
  full_name: Schöfberger, W.
  last_name: Schöfberger
- first_name: F.
  full_name: Klappenberger, F.
  last_name: Klappenberger
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: 'Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin
    Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.
    <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href="https://doi.org/10.1021/acs.jpcc.6b09935">10.1021/acs.jpcc.6b09935</a>'
  apa: 'Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel,
    P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth,
    J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls,
    E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles:
    A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical
    Chemistry C</i>, <i>121</i>, 2192–2200. <a href="https://doi.org/10.1021/acs.jpcc.6b09935">https://doi.org/10.1021/acs.jpcc.6b09935</a>'
  bibtex: '@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et
    al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined
    Theoretical and Experimental Characterization}, volume={121}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.6b09935">10.1021/acs.jpcc.6b09935</a>},
    journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz,
    M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado
    Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.},
    year={2017}, pages={2192–2200} }'
  chicago: 'Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi,
    P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base
    Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal
    of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href="https://doi.org/10.1021/acs.jpcc.6b09935">https://doi.org/10.1021/acs.jpcc.6b09935</a>.'
  ieee: 'H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles:
    A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical
    Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href="https://doi.org/10.1021/acs.jpcc.6b09935">10.1021/acs.jpcc.6b09935</a>.'
  mla: 'Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles:
    A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical
    Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href="https://doi.org/10.1021/acs.jpcc.6b09935">10.1021/acs.jpcc.6b09935</a>.'
  short: H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel,
    P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt,
    S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal
    of Physical Chemistry C 121 (2017) 2192–2200.
date_created: 2019-09-20T12:14:02Z
date_updated: 2025-12-05T10:09:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpcc.6b09935
funded_apc: '1'
intvolume: '       121'
language:
- iso: eng
page: 2192-2200
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: 'X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical
  and Experimental Characterization'
type: journal_article
user_id: '16199'
volume: 121
year: '2017'
...
---
_id: '13423'
author:
- first_name: Stefano
  full_name: Tebi, Stefano
  last_name: Tebi
- first_name: Mateusz
  full_name: Paszkiewicz, Mateusz
  last_name: Paszkiewicz
- first_name: Hazem
  full_name: Aldahhak, Hazem
  last_name: Aldahhak
- first_name: Francesco
  full_name: Allegretti, Francesco
  last_name: Allegretti
- first_name: Sabrina
  full_name: Gonglach, Sabrina
  last_name: Gonglach
- first_name: Michael
  full_name: Haas, Michael
  last_name: Haas
- first_name: Mario
  full_name: Waser, Mario
  last_name: Waser
- first_name: Peter S.
  full_name: Deimel, Peter S.
  last_name: Deimel
- first_name: Pablo Casado
  full_name: Aguilar, Pablo Casado
  last_name: Aguilar
- first_name: Yi-Qi
  full_name: Zhang, Yi-Qi
  last_name: Zhang
- first_name: Anthoula C.
  full_name: Papageorgiou, Anthoula C.
  last_name: Papageorgiou
- first_name: David A.
  full_name: Duncan, David A.
  last_name: Duncan
- first_name: Johannes V.
  full_name: Barth, Johannes V.
  last_name: Barth
- 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: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Florian
  full_name: Klappenberger, Florian
  last_name: Klappenberger
- first_name: Wolfgang
  full_name: Schöfberger, Wolfgang
  last_name: Schöfberger
- first_name: Stefan
  full_name: Müllegger, Stefan
  last_name: Müllegger
citation:
  ama: Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization
    of Corrole Radicals. <i>ACS Nano</i>. Published online 2017:3383-3391. doi:<a
    href="https://doi.org/10.1021/acsnano.7b00766">10.1021/acsnano.7b00766</a>
  apa: Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas,
    M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C.,
    Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E.,
    Klappenberger, F., Schöfberger, W., &#38; Müllegger, S. (2017). On-Surface Site-Selective
    Cyclization of Corrole Radicals. <i>ACS Nano</i>, 3383–3391. <a href="https://doi.org/10.1021/acsnano.7b00766">https://doi.org/10.1021/acsnano.7b00766</a>
  bibtex: '@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et
    al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={<a
    href="https://doi.org/10.1021/acsnano.7b00766">10.1021/acsnano.7b00766</a>}, journal={ACS
    Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and
    Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario
    and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017},
    pages={3383–3391} }'
  chicago: Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti,
    Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective
    Cyclization of Corrole Radicals.” <i>ACS Nano</i>, 2017, 3383–91. <a href="https://doi.org/10.1021/acsnano.7b00766">https://doi.org/10.1021/acsnano.7b00766</a>.
  ieee: 'S. Tebi <i>et al.</i>, “On-Surface Site-Selective Cyclization of Corrole
    Radicals,” <i>ACS Nano</i>, pp. 3383–3391, 2017, doi: <a href="https://doi.org/10.1021/acsnano.7b00766">10.1021/acsnano.7b00766</a>.'
  mla: Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”
    <i>ACS Nano</i>, 2017, pp. 3383–91, doi:<a href="https://doi.org/10.1021/acsnano.7b00766">10.1021/acsnano.7b00766</a>.
  short: S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas,
    M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan,
    J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W.
    Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
date_created: 2019-09-20T12:12:27Z
date_updated: 2025-12-05T10:10:16Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1021/acsnano.7b00766
language:
- iso: eng
page: 3383-3391
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Nano
publication_identifier:
  issn:
  - 1936-0851
  - 1936-086X
publication_status: published
status: public
title: On-Surface Site-Selective Cyclization of Corrole Radicals
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13426'
author:
- first_name: F.
  full_name: Edler, F.
  last_name: Edler
- first_name: I.
  full_name: Miccoli, I.
  last_name: Miccoli
- first_name: J. P.
  full_name: Stöckmann, J. P.
  last_name: Stöckmann
- first_name: H.
  full_name: Pfnür, H.
  last_name: Pfnür
- first_name: Christian
  full_name: Braun, Christian
  id: '28675'
  last_name: Braun
  orcid: 0000-0002-3224-2683
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: C.
  full_name: Tegenkamp, C.
  last_name: Tegenkamp
citation:
  ama: Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic
    chains by selective chemisorption. <i>Physical Review B</i>. 2017;95(12). doi:<a
    href="https://doi.org/10.1103/physrevb.95.125409">10.1103/physrevb.95.125409</a>
  apa: Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S.,
    Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity
    along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12).
    <a href="https://doi.org/10.1103/physrevb.95.125409">https://doi.org/10.1103/physrevb.95.125409</a>
  bibtex: '@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017,
    title={Tuning the conductivity along atomic chains by selective chemisorption},
    volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.125409">10.1103/physrevb.95.125409</a>},
    number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and
    Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna,
    S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }'
  chicago: Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej
    Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity
    along Atomic Chains by Selective Chemisorption.” <i>Physical Review B</i> 95,
    no. 12 (2017). <a href="https://doi.org/10.1103/physrevb.95.125409">https://doi.org/10.1103/physrevb.95.125409</a>.
  ieee: 'F. Edler <i>et al.</i>, “Tuning the conductivity along atomic chains by selective
    chemisorption,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.125409">10.1103/physrevb.95.125409</a>.'
  mla: Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective
    Chemisorption.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href="https://doi.org/10.1103/physrevb.95.125409">10.1103/physrevb.95.125409</a>.
  short: F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S.
    Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
date_created: 2019-09-20T12:16:39Z
date_updated: 2025-12-05T10:08:17Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.95.125409
funded_apc: '1'
intvolume: '        95'
issue: '12'
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: Tuning the conductivity along atomic chains by selective chemisorption
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13427'
author:
- first_name: Daijiro
  full_name: Nozaki, Daijiro
  last_name: Nozaki
- first_name: Andreas
  full_name: Lücke, Andreas
  last_name: Lücke
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference
    in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
    Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. Published online
    2017:727-732. doi:<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>'
  apa: 'Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule
    for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
    Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry
    Letters</i>, 727–732. <a href="https://doi.org/10.1021/acs.jpclett.6b02989">https://doi.org/10.1021/acs.jpclett.6b02989</a>'
  bibtex: '@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum
    Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
    Induced by Orbital Level Crossing}, DOI={<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>},
    journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and
    Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }'
  chicago: 'Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital
    Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
    Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry
    Letters</i>, 2017, 727–32. <a href="https://doi.org/10.1021/acs.jpclett.6b02989">https://doi.org/10.1021/acs.jpclett.6b02989</a>.'
  ieee: 'D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum
    Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
    Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>,
    pp. 727–732, 2017, doi: <a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>.'
  mla: 'Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in
    Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
    Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 727–32,
    doi:<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>.'
  short: D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters
    (2017) 727–732.
date_created: 2019-09-20T12:18:11Z
date_updated: 2025-12-05T10:07:43Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpclett.6b02989
language:
- iso: eng
page: 727-732
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
  issn:
  - 1948-7185
publication_status: published
status: public
title: 'Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers:
  Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13425'
author:
- first_name: M.
  full_name: Rohrmüller, M.
  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
citation:
  ama: Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations
    for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>
  apa: Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic
    resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>,
    <i>95</i>(12). <a href="https://doi.org/10.1103/physrevb.95.125310">https://doi.org/10.1103/physrevb.95.125310</a>
  bibtex: '@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic
    resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>},
    number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt,
    Wolf Gero and Gerstmann, Uwe}, year={2017} }'
  chicago: Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic
    Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>
    95, no. 12 (2017). <a href="https://doi.org/10.1103/physrevb.95.125310">https://doi.org/10.1103/physrevb.95.125310</a>.
  ieee: 'M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance
    calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95,
    no. 12, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>.'
  mla: Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated
    Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>.
  short: M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
date_created: 2019-09-20T12:15:36Z
date_updated: 2025-12-05T10:08:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.95.125310
funded_apc: '1'
intvolume: '        95'
issue: '12'
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: Electron paramagnetic resonance calculations for hydrogenated Si surfaces
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13416'
abstract:
- lang: eng
  text: 'The optical properties of congruent lithium niobate are analyzed from first
    principles. The dielectric function of the material is calculated within time-dependent
    density-functional theory. The effects of isolated intrinsic defects and defect
    pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed
    as a bound polaron and bipolaron, respectively, are discussed in detail. In addition,
    we present further possible realizations of polaronic and bipolaronic systems.
    The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F.
    Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced
    within these models. Among the investigated defects, we find that the presence
    of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the
    experimentally observed broad absorption band at 2.5 eV. Our results provide a
    microscopic model for the observed optical spectra and suggest that, besides NbLi
    antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent
    lithium-niobate samples.'
article_number: '054406'
article_type: original
author:
- first_name: Michael
  full_name: Friedrich, Michael
  last_name: Friedrich
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
citation:
  ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption
    in congruent lithium niobate from time-dependent density-functional theory. <i>Physical
    Review Materials</i>. 2017;1(5). doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>
  apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron
    optical absorption in congruent lithium niobate from time-dependent density-functional
    theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>
  bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical
    absorption in congruent lithium niobate from time-dependent density-functional
    theory}, volume={1}, DOI={<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>},
    number={5054406}, journal={Physical Review Materials}, publisher={American Physical
    Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
    and Sanna, Simone}, year={2017} }'
  chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
    “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional
    Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.
  ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical
    absorption in congruent lithium niobate from time-dependent density-functional
    theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017,
    doi: <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>.'
  mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium
    Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>,
    vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>.
  short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
    1 (2017).
date_created: 2019-09-20T11:54:25Z
date_updated: 2025-12-05T10:14:23Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.054406
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  isi:
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file:
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  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-27T19:43:49Z
  date_updated: 2020-08-30T14:38:50Z
  description: © 2017 American Physical Society
  file_id: '18468'
  file_name: PhysRevMaterials.1.054406.pdf
  file_size: 1417182
  relation: main_file
  title: Polaron optical absorption in congruent lithium niobate from time-dependent
    density-functional theory
file_date_updated: 2020-08-30T14:38:50Z
has_accepted_license: '1'
intvolume: '         1'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
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- _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: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
  eissn:
  - 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaron optical absorption in congruent lithium niobate from time-dependent
  density-functional theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13419'
author:
- first_name: T.
  full_name: Frigge, T.
  last_name: Frigge
- first_name: B.
  full_name: Hafke, B.
  last_name: Hafke
- first_name: T.
  full_name: Witte, T.
  last_name: Witte
- first_name: B.
  full_name: Krenzer, B.
  last_name: Krenzer
- first_name: C.
  full_name: Streubühr, C.
  last_name: Streubühr
- first_name: A.
  full_name: Samad Syed, A.
  last_name: Samad Syed
- first_name: V.
  full_name: Mikšić Trontl, V.
  last_name: Mikšić Trontl
- first_name: I.
  full_name: Avigo, I.
  last_name: Avigo
- first_name: P.
  full_name: Zhou, P.
  last_name: Zhou
- first_name: M.
  full_name: Ligges, M.
  last_name: Ligges
- first_name: D.
  full_name: von der Linde, D.
  last_name: von der Linde
- first_name: U.
  full_name: Bovensiepen, U.
  last_name: Bovensiepen
- first_name: M.
  full_name: Horn-von Hoegen, M.
  last_name: Horn-von Hoegen
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- 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: Frigge T, Hafke B, Witte T, et al. Optically excited structural transition
    in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211.
    doi:<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>
  apa: Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,
    Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen,
    U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U.,
    &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic
    wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a
    href="https://doi.org/10.1038/nature21432">https://doi.org/10.1038/nature21432</a>
  bibtex: '@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et
    al._2017, title={Optically excited structural transition in atomic wires on surfaces
    at the quantum limit}, volume={544}, DOI={<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>},
    journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer,
    B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and
    Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }'
  chicago: 'Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed,
    V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires
    on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href="https://doi.org/10.1038/nature21432">https://doi.org/10.1038/nature21432</a>.'
  ieee: 'T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic
    wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211,
    2017, doi: <a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>.'
  mla: Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires
    on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11,
    doi:<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>.
  short: T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V.
    Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen,
    M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt,
    Nature 544 (2017) 207–211.
date_created: 2019-09-20T12:01:03Z
date_updated: 2025-12-05T10:12:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1038/nature21432
funded_apc: '1'
intvolume: '       544'
language:
- iso: eng
page: 207-211
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nature
publication_identifier:
  issn:
  - 0028-0836
  - 1476-4687
publication_status: published
status: public
title: Optically excited structural transition in atomic wires on surfaces at the
  quantum limit
type: journal_article
user_id: '16199'
volume: 544
year: '2017'
...
---
_id: '13421'
author:
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- 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
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor
    heterostructures: Composition dependence and type-I–type-II transition of natural
    band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical
    Review B</i>. 2017;95(15). doi:<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>'
  apa: 'Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites.
    <i>Physical Review B</i>, <i>95</i>(15). <a href="https://doi.org/10.1103/physrevb.95.155310">https://doi.org/10.1103/physrevb.95.155310</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites},
    volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>},
    number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and
    Schmidt, Wolf Gero}, year={2017} }'
  chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments
    in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition
    of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.”
    <i>Physical Review B</i> 95, no. 15 (2017). <a href="https://doi.org/10.1103/physrevb.95.155310">https://doi.org/10.1103/physrevb.95.155310</a>.'
  ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,”
    <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>.'
  mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures:
    Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in
    Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>,
    vol. 95, no. 15, 2017, doi:<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>.'
  short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
date_created: 2019-09-20T12:04:03Z
date_updated: 2025-12-05T10:11:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.95.155310
funded_apc: '1'
intvolume: '        95'
issue: '15'
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: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: 'Understanding band alignments in semiconductor heterostructures: Composition
  dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites'
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13415'
author:
- first_name: Christian
  full_name: Braun, Christian
  id: '28675'
  last_name: Braun
  orcid: 0000-0002-3224-2683
- first_name: Conor
  full_name: Hogan, Conor
  last_name: Hogan
- first_name: Sandhya
  full_name: Chandola, Sandhya
  last_name: Chandola
- first_name: Norbert
  full_name: Esser, Norbert
  last_name: Esser
- 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: 'Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic
    chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>.
    2017;1(5). doi:<a href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>'
  apa: 'Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W.
    G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order.
    <i>Physical Review Materials</i>, <i>1</i>(5). <a href="https://doi.org/10.1103/physrevmaterials.1.055002">https://doi.org/10.1103/physrevmaterials.1.055002</a>'
  bibtex: '@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au
    atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a
    href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>},
    number={5}, journal={Physical Review Materials}, author={Braun, Christian and
    Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt,
    Wolf Gero}, year={2017} }'
  chicago: 'Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone
    Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties,
    and Spin Order.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href="https://doi.org/10.1103/physrevmaterials.1.055002">https://doi.org/10.1103/physrevmaterials.1.055002</a>.'
  ieee: 'C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au
    atomic chains: Geometry, optical properties, and spin order,” <i>Physical Review
    Materials</i>, vol. 1, no. 5, 2017, doi: <a href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>.'
  mla: 'Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties,
    and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a
    href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>.'
  short: C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical
    Review Materials 1 (2017).
date_created: 2019-09-20T11:48:15Z
date_updated: 2025-12-05T10:14:46Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevmaterials.1.055002
funded_apc: '1'
intvolume: '         1'
issue: '5'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Materials
publication_identifier:
  issn:
  - 2475-9953
publication_status: published
status: public
title: 'Si(775)-Au atomic chains: Geometry, optical properties, and spin order'
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_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. <i>Journal of Computational Chemistry</i>. Published online 2017:1752-1761.
    doi:<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>'
  apa: 'Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38;
    Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives:
    Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761.
    <a href="https://doi.org/10.1002/jcc.24798">https://doi.org/10.1002/jcc.24798</a>'
  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={<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>},
    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.” <i>Journal of Computational Chemistry</i>,
    2017, 1752–61. <a href="https://doi.org/10.1002/jcc.24798">https://doi.org/10.1002/jcc.24798</a>.'
  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,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi:
    <a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>.'
  mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives:
    Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017,
    pp. 1752–61, doi:<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>.'
  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. <i>Journal
    of Computational Chemistry</i>. Published online 2017:2276-2282. doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>
  apa: Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient
    PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4
    × 1) phase transition. <i>Journal of Computational Chemistry</i>, 2276–2282. <a
    href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>
  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={<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>},
    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.” <i>Journal of Computational Chemistry</i>, 2017,
    2276–82. <a href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>.
  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,” <i>Journal of Computational Chemistry</i>, pp. 2276–2282, 2017, doi:
    <a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>.'
  mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
    the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational
    Chemistry</i>, 2017, pp. 2276–82, doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>.
  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. <i>Physical Review B</i>. 2017;96(23). doi:<a
    href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>
  apa: Riefer, A., &#38; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation
    for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>,
    <i>96</i>(23). <a href="https://doi.org/10.1103/physrevb.96.235206">https://doi.org/10.1103/physrevb.96.235206</a>
  bibtex: '@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation
    for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={<a
    href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>},
    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.” <i>Physical Review B</i>
    96, no. 23 (2017). <a href="https://doi.org/10.1103/physrevb.96.235206">https://doi.org/10.1103/physrevb.96.235206</a>.
  ieee: 'A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the
    second-harmonic generation in Zn chalcogenides,” <i>Physical Review B</i>, vol.
    96, no. 23, 2017, doi: <a href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>.'
  mla: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for
    the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i>,
    vol. 96, no. 23, 2017, doi:<a href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>.
  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. <i>Journal of Computational Chemistry</i>.
    2017;38:1685-1692. doi:<a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>
  apa: Nozaki, D., &#38; Schmidt, W. G. (2017). Current density analysis of electron
    transport through molecular wires in open quantum systems. <i>Journal of Computational
    Chemistry</i>, <i>38</i>, 1685–1692. <a href="https://doi.org/10.1002/jcc.24812">https://doi.org/10.1002/jcc.24812</a>
  bibtex: '@article{Nozaki_Schmidt_2017, title={Current density analysis of electron
    transport through molecular wires in open quantum systems}, volume={38}, DOI={<a
    href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>}, 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.” <i>Journal of Computational
    Chemistry</i> 38 (2017): 1685–92. <a href="https://doi.org/10.1002/jcc.24812">https://doi.org/10.1002/jcc.24812</a>.'
  ieee: 'D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport
    through molecular wires in open quantum systems,” <i>Journal of Computational
    Chemistry</i>, vol. 38, pp. 1685–1692, 2017, doi: <a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>.'
  mla: Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
    Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational
    Chemistry</i>, vol. 38, 2017, pp. 1685–92, doi:<a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>.
  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. <i>Journal
    of Physics: Condensed Matter</i>. Published online 2017. doi:<a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>'
  apa: 'Sanna, S., &#38; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic
    perspective. <i>Journal of Physics: Condensed Matter</i>, Article 413001. <a href="https://doi.org/10.1088/1361-648x/aa818d">https://doi.org/10.1088/1361-648x/aa818d</a>'
  bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic
    perspective}, DOI={<a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>},
    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.” <i>Journal of Physics: Condensed Matter</i>, 2017. <a href="https://doi.org/10.1088/1361-648x/aa818d">https://doi.org/10.1088/1361-648x/aa818d</a>.'
  ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,”
    <i>Journal of Physics: Condensed Matter</i>, Art. no. 413001, 2017, doi: <a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>.'
  mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
    Perspective.” <i>Journal of Physics: Condensed Matter</i>, 413001, 2017, doi:<a
    href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>.'
  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. <i>Tetrahedron</i>. Published
    online 2017:142-149. doi:<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>
  apa: Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., &#38; Wilhelm,
    R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction.
    <i>Tetrahedron</i>, 142–149. <a href="https://doi.org/10.1016/j.tet.2017.11.053">https://doi.org/10.1016/j.tet.2017.11.053</a>
  bibtex: '@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New
    pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>},
    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.” <i>Tetrahedron</i>, 2017, 142–49. <a href="https://doi.org/10.1016/j.tet.2017.11.053">https://doi.org/10.1016/j.tet.2017.11.053</a>.
  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,” <i>Tetrahedron</i>,
    pp. 142–149, 2017, doi: <a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>.'
  mla: Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen
    Evolution Reaction.” <i>Tetrahedron</i>, 2017, pp. 142–49, doi:<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>.
  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'
...