---
_id: '13507'
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
- first_name: M. D.
  full_name: Neumann, M. D.
  last_name: Neumann
- first_name: E.
  full_name: Speiser, E.
  last_name: Speiser
- first_name: N.
  full_name: Esser, N.
  last_name: Esser
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane:
    Atomic structure, surface bands, and optical response. <i>Physical Review B</i>.
    2015;91. doi:<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>'
  apa: 'Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &#38;
    Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response.
    <i>Physical Review B</i>, <i>91</i>. <a href="https://doi.org/10.1103/physrevb.91.035302">https://doi.org/10.1103/physrevb.91.035302</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane:
    Atomic structure, surface bands, and optical response}, volume={91}, DOI={<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>},
    journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf
    Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }'
  chicago: 'Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser,
    and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”
    <i>Physical Review B</i> 91 (2015). <a href="https://doi.org/10.1103/physrevb.91.035302">https://doi.org/10.1103/physrevb.91.035302</a>.'
  ieee: 'M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser,
    “GaNm-plane: Atomic structure, surface bands, and optical response,” <i>Physical
    Review B</i>, vol. 91, 2015, doi: <a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>.'
  mla: 'Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical
    Response.” <i>Physical Review B</i>, vol. 91, 2015, doi:<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>.'
  short: M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser,
    Physical Review B 91 (2015).
date_created: 2019-09-30T13:24:00Z
date_updated: 2025-12-05T10:35:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1103/physrevb.91.035302
intvolume: '        91'
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:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: 'GaNm-plane: Atomic structure, surface bands, and optical response'
type: journal_article
user_id: '16199'
volume: 91
year: '2015'
...
---
_id: '13498'
author:
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Alexander
  full_name: Hoffmann, Alexander
  last_name: Hoffmann
- first_name: Christian
  full_name: Thierfelder, Christian
  last_name: Thierfelder
- first_name: Sonja
  full_name: Herres-Pawlis, Sonja
  last_name: Herres-Pawlis
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The
    Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species
    in density functional calculations†. <i>Journal of Computational Chemistry</i>.
    2015;36(21-22):1672-1685. doi:<a href="https://doi.org/10.1002/jcc.23983">10.1002/jcc.23983</a>'
  apa: 'Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., &#38; Schmidt,
    W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo
    and peroxo species in density functional calculations†. <i>Journal of Computational
    Chemistry</i>, <i>36</i>(21–22), 1672–1685. <a href="https://doi.org/10.1002/jcc.23983">https://doi.org/10.1002/jcc.23983</a>'
  bibtex: '@article{Rohrmüller_Hoffmann_Thierfelder_Herres-Pawlis_Schmidt_2015, title={The
    Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species
    in density functional calculations†}, volume={36}, DOI={<a href="https://doi.org/10.1002/jcc.23983">10.1002/jcc.23983</a>},
    number={21–22}, journal={Journal of Computational Chemistry}, author={Rohrmüller,
    Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja
    and Schmidt, Wolf Gero}, year={2015}, pages={1672–1685} }'
  chicago: 'Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis,
    and Wolf Gero Schmidt. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo
    and Peroxo Species in Density Functional Calculations†.” <i>Journal of Computational
    Chemistry</i> 36, no. 21–22 (2015): 1672–85. <a href="https://doi.org/10.1002/jcc.23983">https://doi.org/10.1002/jcc.23983</a>.'
  ieee: 'M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt,
    “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo
    species in density functional calculations†,” <i>Journal of Computational Chemistry</i>,
    vol. 36, no. 21–22, pp. 1672–1685, 2015, doi: <a href="https://doi.org/10.1002/jcc.23983">10.1002/jcc.23983</a>.'
  mla: 'Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System:
    [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.”
    <i>Journal of Computational Chemistry</i>, vol. 36, no. 21–22, 2015, pp. 1672–85,
    doi:<a href="https://doi.org/10.1002/jcc.23983">10.1002/jcc.23983</a>.'
  short: M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt,
    Journal of Computational Chemistry 36 (2015) 1672–1685.
date_created: 2019-09-30T12:48:40Z
date_updated: 2025-12-05T10:39:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23983
funded_apc: '1'
intvolume: '        36'
issue: 21-22
language:
- iso: eng
page: 1672-1685
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: 'The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo
  species in density functional calculations†'
type: journal_article
user_id: '16199'
volume: 36
year: '2015'
...
---
_id: '13497'
author:
- first_name: Amirreza
  full_name: Baghbanpourasl, Amirreza
  last_name: Baghbanpourasl
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Mariella
  full_name: Denk, Mariella
  last_name: Denk
- first_name: Christoph
  full_name: Cobet, Christoph
  last_name: Cobet
- first_name: Michael
  full_name: Hohage, Michael
  last_name: Hohage
- first_name: Peter
  full_name: Zeppenfeld, Peter
  last_name: Zeppenfeld
- first_name: Kurt
  full_name: Hingerl, Kurt
  last_name: Hingerl
citation:
  ama: Baghbanpourasl A, Schmidt WG, Denk M, et al. Water adsorbate influence on the
    Cu(110) surface optical response. <i>Surface Science</i>. 2015;641:231-236. doi:<a
    href="https://doi.org/10.1016/j.susc.2015.07.020">10.1016/j.susc.2015.07.020</a>
  apa: Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld,
    P., &#38; Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface
    optical response. <i>Surface Science</i>, <i>641</i>, 231–236. <a href="https://doi.org/10.1016/j.susc.2015.07.020">https://doi.org/10.1016/j.susc.2015.07.020</a>
  bibtex: '@article{Baghbanpourasl_Schmidt_Denk_Cobet_Hohage_Zeppenfeld_Hingerl_2015,
    title={Water adsorbate influence on the Cu(110) surface optical response}, volume={641},
    DOI={<a href="https://doi.org/10.1016/j.susc.2015.07.020">10.1016/j.susc.2015.07.020</a>},
    journal={Surface Science}, author={Baghbanpourasl, Amirreza and Schmidt, Wolf
    Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld,
    Peter and Hingerl, Kurt}, year={2015}, pages={231–236} }'
  chicago: 'Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph
    Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence
    on the Cu(110) Surface Optical Response.” <i>Surface Science</i> 641 (2015): 231–36.
    <a href="https://doi.org/10.1016/j.susc.2015.07.020">https://doi.org/10.1016/j.susc.2015.07.020</a>.'
  ieee: 'A. Baghbanpourasl <i>et al.</i>, “Water adsorbate influence on the Cu(110)
    surface optical response,” <i>Surface Science</i>, vol. 641, pp. 231–236, 2015,
    doi: <a href="https://doi.org/10.1016/j.susc.2015.07.020">10.1016/j.susc.2015.07.020</a>.'
  mla: Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110)
    Surface Optical Response.” <i>Surface Science</i>, vol. 641, 2015, pp. 231–36,
    doi:<a href="https://doi.org/10.1016/j.susc.2015.07.020">10.1016/j.susc.2015.07.020</a>.
  short: A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld,
    K. Hingerl, Surface Science 641 (2015) 231–236.
date_created: 2019-09-30T12:45:59Z
date_updated: 2025-12-05T10:39:53Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2015.07.020
intvolume: '       641'
language:
- iso: eng
page: 231-236
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Water adsorbate influence on the Cu(110) surface optical response
type: journal_article
user_id: '16199'
volume: 641
year: '2015'
...
---
_id: '13818'
author:
- first_name: Adam
  full_name: Neuba, Adam
  last_name: Neuba
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Rebecca
  full_name: Hölscher, Rebecca
  last_name: Hölscher
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gerald
  full_name: Henkel, Gerald
  last_name: Henkel
citation:
  ama: 'Neuba A, Rohrmüller M, Hölscher R, Schmidt WG, Henkel G. A panel of peralkylated
    sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination
    chemistry. <i>Inorganica Chimica Acta</i>. 2015;430:225-238. doi:<a href="https://doi.org/10.1016/j.ica.2015.03.015">10.1016/j.ica.2015.03.015</a>'
  apa: 'Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., &#38; Henkel, G.
    (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands
    for use in biomimetic coordination chemistry. <i>Inorganica Chimica Acta</i>,
    <i>430</i>, 225–238. <a href="https://doi.org/10.1016/j.ica.2015.03.015">https://doi.org/10.1016/j.ica.2015.03.015</a>'
  bibtex: '@article{Neuba_Rohrmüller_Hölscher_Schmidt_Henkel_2015, title={A panel
    of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic
    coordination chemistry}, volume={430}, DOI={<a href="https://doi.org/10.1016/j.ica.2015.03.015">10.1016/j.ica.2015.03.015</a>},
    journal={Inorganica Chimica Acta}, author={Neuba, Adam and Rohrmüller, Martin
    and Hölscher, Rebecca and Schmidt, Wolf Gero and Henkel, Gerald}, year={2015},
    pages={225–238} }'
  chicago: 'Neuba, Adam, Martin Rohrmüller, Rebecca Hölscher, Wolf Gero Schmidt, and
    Gerald Henkel. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands
    for Use in Biomimetic Coordination Chemistry.” <i>Inorganica Chimica Acta</i>
    430 (2015): 225–38. <a href="https://doi.org/10.1016/j.ica.2015.03.015">https://doi.org/10.1016/j.ica.2015.03.015</a>.'
  ieee: 'A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel
    of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic
    coordination chemistry,” <i>Inorganica Chimica Acta</i>, vol. 430, pp. 225–238,
    2015, doi: <a href="https://doi.org/10.1016/j.ica.2015.03.015">10.1016/j.ica.2015.03.015</a>.'
  mla: 'Neuba, Adam, et al. “A Panel of Peralkylated Sulfur–Guanidine Type Bases:
    Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” <i>Inorganica
    Chimica Acta</i>, vol. 430, 2015, pp. 225–38, doi:<a href="https://doi.org/10.1016/j.ica.2015.03.015">10.1016/j.ica.2015.03.015</a>.'
  short: A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica
    Chimica Acta 430 (2015) 225–238.
date_created: 2019-10-15T06:33:12Z
date_updated: 2025-12-16T07:53:28Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.ica.2015.03.015
funded_apc: '1'
intvolume: '       430'
language:
- iso: eng
page: 225-238
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Inorganica Chimica Acta
publication_identifier:
  issn:
  - 0020-1693
publication_status: published
status: public
title: 'A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for
  use in biomimetic coordination chemistry'
type: journal_article
user_id: '16199'
volume: 430
year: '2015'
...
---
_id: '10036'
author:
- first_name: Rebecca
  full_name: Hölscher, Rebecca
  last_name: Hölscher
- 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: Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions.
    <i>The Journal of Physical Chemistry C</i>. Published online 2014:10213-10220.
    doi:<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>
  apa: Hölscher, R., Schmidt, W. G., &#38; Sanna, S. (2014). Modeling LiNbO3 Surfaces
    at Ambient Conditions. <i>The Journal of Physical Chemistry C</i>, 10213–10220.
    <a href="https://doi.org/10.1021/jp502936f">https://doi.org/10.1021/jp502936f</a>
  bibtex: '@article{Hölscher_Schmidt_Sanna_2014, title={Modeling LiNbO3 Surfaces at
    Ambient Conditions}, DOI={<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>},
    journal={The Journal of Physical Chemistry C}, author={Hölscher, Rebecca and Schmidt,
    Wolf Gero and Sanna, Simone}, year={2014}, pages={10213–10220} }'
  chicago: Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3
    Surfaces at Ambient Conditions.” <i>The Journal of Physical Chemistry C</i>, 2014,
    10213–20. <a href="https://doi.org/10.1021/jp502936f">https://doi.org/10.1021/jp502936f</a>.
  ieee: 'R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient
    Conditions,” <i>The Journal of Physical Chemistry C</i>, pp. 10213–10220, 2014,
    doi: <a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>.'
  mla: Hölscher, Rebecca, et al. “Modeling LiNbO3 Surfaces at Ambient Conditions.”
    <i>The Journal of Physical Chemistry C</i>, 2014, pp. 10213–20, doi:<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>.
  short: R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C
    (2014) 10213–10220.
date_created: 2019-05-29T08:56:42Z
date_updated: 2025-12-05T09:57:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '429'
- _id: '27'
doi: 10.1021/jp502936f
funded_apc: '1'
language:
- iso: eng
page: 10213-10220
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: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: Modeling LiNbO3 Surfaces at Ambient Conditions
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '13510'
author:
- first_name: Alexander
  full_name: Hoffmann, Alexander
  last_name: Hoffmann
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Anton
  full_name: Jesser, Anton
  last_name: Jesser
- first_name: Ines
  full_name: dos Santos Vieira, Ines
  last_name: dos Santos Vieira
- 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: 'Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis
    S. Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
    Insights from TD-DFT and many-body perturbation theory (part II). <i>Journal of
    Computational Chemistry</i>. 2014;35(29-30):2146-2161. doi:<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>'
  apa: 'Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt,
    W. G., &#38; Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of
    copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation
    theory (part II). <i>Journal of Computational Chemistry</i>, <i>35</i>(29–30),
    2146–2161. <a href="https://doi.org/10.1002/jcc.23740">https://doi.org/10.1002/jcc.23740</a>'
  bibtex: '@article{Hoffmann_Rohrmüller_Jesser_dos Santos Vieira_Schmidt_Herres-Pawlis_2014,
    title={Geometrical and optical benchmarking of copper(II) guanidine-quinoline
    complexes: Insights from TD-DFT and many-body perturbation theory (part II)},
    volume={35}, DOI={<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>},
    number={29–30}, journal={Journal of Computational Chemistry}, author={Hoffmann,
    Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines
    and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2014}, pages={2146–2161}
    }'
  chicago: 'Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos
    Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking
    of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body
    Perturbation Theory (Part II).” <i>Journal of Computational Chemistry</i> 35,
    no. 29–30 (2014): 2146–61. <a href="https://doi.org/10.1002/jcc.23740">https://doi.org/10.1002/jcc.23740</a>.'
  ieee: 'A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt,
    and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline
    complexes: Insights from TD-DFT and many-body perturbation theory (part II),”
    <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30, pp. 2146–2161,
    2014, doi: <a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>.'
  mla: 'Hoffmann, Alexander, et al. “Geometrical and Optical Benchmarking of Copper(II)
    Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation
    Theory (Part II).” <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30,
    2014, pp. 2146–61, doi:<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>.'
  short: A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt,
    S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
date_created: 2019-09-30T13:29:41Z
date_updated: 2025-12-05T10:34:29Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23740
intvolume: '        35'
issue: 29-30
language:
- iso: eng
page: 2146-2161
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: 'Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
  Insights from TD-DFT and many-body perturbation theory (part II)'
type: journal_article
user_id: '16199'
volume: 35
year: '2014'
...
---
_id: '13509'
author:
- first_name: Deok Mahn
  full_name: Oh, Deok Mahn
  last_name: Oh
- 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
- first_name: Han Woong
  full_name: Yeom, Han Woong
  last_name: Yeom
citation:
  ama: 'Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In
    metallic atomic wire: Scanning tunneling microscopy and density-functional theory
    calculations. <i>Physical Review B</i>. 2014;90(15). doi:<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>'
  apa: 'Oh, D. M., Wippermann, S., Schmidt, W. G., &#38; Yeom, H. W. (2014). Oxygen
    adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy
    and density-functional theory calculations. <i>Physical Review B</i>, <i>90</i>(15).
    <a href="https://doi.org/10.1103/physrevb.90.155432">https://doi.org/10.1103/physrevb.90.155432</a>'
  bibtex: '@article{Oh_Wippermann_Schmidt_Yeom_2014, title={Oxygen adsorbates on the
    Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional
    theory calculations}, volume={90}, DOI={<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>},
    number={15}, journal={Physical Review B}, author={Oh, Deok Mahn and Wippermann,
    S. and Schmidt, Wolf Gero and Yeom, Han Woong}, year={2014} }'
  chicago: 'Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen
    Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy
    and Density-Functional Theory Calculations.” <i>Physical Review B</i> 90, no.
    15 (2014). <a href="https://doi.org/10.1103/physrevb.90.155432">https://doi.org/10.1103/physrevb.90.155432</a>.'
  ieee: 'D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates
    on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional
    theory calculations,” <i>Physical Review B</i>, vol. 90, no. 15, 2014, doi: <a
    href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>.'
  mla: 'Oh, Deok Mahn, et al. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic
    Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.”
    <i>Physical Review B</i>, vol. 90, no. 15, 2014, doi:<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>.'
  short: D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
date_created: 2019-09-30T13:27:45Z
date_updated: 2025-12-05T10:34:49Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.90.155432
intvolume: '        90'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: 'Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling
  microscopy and density-functional theory calculations'
type: journal_article
user_id: '16199'
volume: 90
year: '2014'
...
---
_id: '13511'
article_number: '253201'
author:
- first_name: M
  full_name: Landmann, M
  last_name: Landmann
- first_name: T
  full_name: Köhler, T
  last_name: Köhler
- first_name: E
  full_name: Rauls, E
  last_name: Rauls
- first_name: T
  full_name: Frauenheim, T
  last_name: Frauenheim
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure
    of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal of Physics: Condensed
    Matter</i>. 2014;26. doi:<a href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>'
  apa: 'Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &#38; Schmidt, W. G.
    (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal
    of Physics: Condensed Matter</i>, <i>26</i>, Article 253201. <a href="https://doi.org/10.1088/0953-8984/26/25/253201">https://doi.org/10.1088/0953-8984/26/25/253201</a>'
  bibtex: '@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic
    structure of ternary amorphous TixSi1−xO2hybrid oxides}, volume={26}, DOI={<a
    href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>},
    number={253201}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
    M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}, year={2014}
    }'
  chicago: 'Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The
    Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” <i>Journal of
    Physics: Condensed Matter</i> 26 (2014). <a href="https://doi.org/10.1088/0953-8984/26/25/253201">https://doi.org/10.1088/0953-8984/26/25/253201</a>.'
  ieee: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The
    atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” <i>Journal of
    Physics: Condensed Matter</i>, vol. 26, Art. no. 253201, 2014, doi: <a href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>.'
  mla: 'Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid
    Oxides.” <i>Journal of Physics: Condensed Matter</i>, vol. 26, 253201, 2014, doi:<a
    href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>.'
  short: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of
    Physics: Condensed Matter 26 (2014).'
date_created: 2019-09-30T13:31:47Z
date_updated: 2025-12-05T10:34:00Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/0953-8984/26/25/253201
intvolume: '        26'
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: The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
type: journal_article
user_id: '16199'
volume: 26
year: '2014'
...
---
_id: '13513'
author:
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: N. J.
  full_name: Vollmers, N. J.
  last_name: Vollmers
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: M.
  full_name: Babilon, M.
  last_name: Babilon
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting
    and relativistic energy shifts in In/Si(111) nanowires. <i>Physical Review B</i>.
    2014;89(16). doi:<a href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>
  apa: Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., &#38; Schmidt, W. G.
    (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires.
    <i>Physical Review B</i>, <i>89</i>(16). <a href="https://doi.org/10.1103/physrevb.89.165431">https://doi.org/10.1103/physrevb.89.165431</a>
  bibtex: '@article{Gerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title={Rashba splitting
    and relativistic energy shifts in In/Si(111) nanowires}, volume={89}, DOI={<a
    href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>},
    number={16}, journal={Physical Review B}, author={Gerstmann, Uwe and Vollmers,
    N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}, year={2014} }'
  chicago: Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt.
    “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” <i>Physical
    Review B</i> 89, no. 16 (2014). <a href="https://doi.org/10.1103/physrevb.89.165431">https://doi.org/10.1103/physrevb.89.165431</a>.
  ieee: 'U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba
    splitting and relativistic energy shifts in In/Si(111) nanowires,” <i>Physical
    Review B</i>, vol. 89, no. 16, 2014, doi: <a href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>.'
  mla: Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in
    In/Si(111) Nanowires.” <i>Physical Review B</i>, vol. 89, no. 16, 2014, doi:<a
    href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>.
  short: U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical
    Review B 89 (2014).
date_created: 2019-09-30T13:36:43Z
date_updated: 2025-12-05T10:33:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.89.165431
intvolume: '        89'
issue: '16'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13516'
author:
- 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: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut
    surface by atomic force microscopy and density functional theory. <i>Physical
    Review B</i>. 2014;89(7). doi:<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>
  apa: Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., &#38; Kühnle, A. (2014).
    Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional
    theory. <i>Physical Review B</i>, <i>89</i>(7). <a href="https://doi.org/10.1103/physrevb.89.075403">https://doi.org/10.1103/physrevb.89.075403</a>
  bibtex: '@article{Sanna_Schmidt_Rode_Klassen_Kühnle_2014, title={Unraveling theLiNbO3X-cut
    surface by atomic force microscopy and density functional theory}, volume={89},
    DOI={<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>},
    number={7}, journal={Physical Review B}, author={Sanna, S. and Schmidt, Wolf Gero
    and Rode, S. and Klassen, S. and Kühnle, A.}, year={2014} }'
  chicago: Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling
    TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.”
    <i>Physical Review B</i> 89, no. 7 (2014). <a href="https://doi.org/10.1103/physrevb.89.075403">https://doi.org/10.1103/physrevb.89.075403</a>.
  ieee: 'S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling
    theLiNbO3X-cut surface by atomic force microscopy and density functional theory,”
    <i>Physical Review B</i>, vol. 89, no. 7, 2014, doi: <a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>.'
  mla: Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy
    and Density Functional Theory.” <i>Physical Review B</i>, vol. 89, no. 7, 2014,
    doi:<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>.
  short: S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B
    89 (2014).
date_created: 2019-09-30T13:42:07Z
date_updated: 2025-12-05T10:31:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.89.075403
intvolume: '        89'
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:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional
  theory
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13514'
author:
- first_name: Yanlu
  full_name: Li, Yanlu
  last_name: Li
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
citation:
  ama: Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density
    functional calculations. <i>Physical Review B</i>. 2014;89(9). doi:<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>
  apa: Li, Y., Schmidt, W. G., &#38; Sanna, S. (2014). IntrinsicLiNbO3point defects
    from hybrid density functional calculations. <i>Physical Review B</i>, <i>89</i>(9).
    <a href="https://doi.org/10.1103/physrevb.89.094111">https://doi.org/10.1103/physrevb.89.094111</a>
  bibtex: '@article{Li_Schmidt_Sanna_2014, title={IntrinsicLiNbO3point defects from
    hybrid density functional calculations}, volume={89}, DOI={<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>},
    number={9}, journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero
    and Sanna, S.}, year={2014} }'
  chicago: Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects
    from Hybrid Density Functional Calculations.” <i>Physical Review B</i> 89, no.
    9 (2014). <a href="https://doi.org/10.1103/physrevb.89.094111">https://doi.org/10.1103/physrevb.89.094111</a>.
  ieee: 'Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid
    density functional calculations,” <i>Physical Review B</i>, vol. 89, no. 9, 2014,
    doi: <a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>.'
  mla: Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional
    Calculations.” <i>Physical Review B</i>, vol. 89, no. 9, 2014, doi:<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>.
  short: Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
date_created: 2019-09-30T13:38:01Z
date_updated: 2025-12-05T10:32:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
doi: 10.1103/physrevb.89.094111
intvolume: '        89'
issue: '9'
language:
- iso: eng
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: IntrinsicLiNbO3point defects from hybrid density functional calculations
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13512'
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
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
citation:
  ama: 'Sanna S, Schmidt WG, Thissen P. Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate
    (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). <i>The Journal of
    Physical Chemistry C</i>. 2014;118:8007-8013. doi:<a href="https://doi.org/10.1021/jp500170t">10.1021/jp500170t</a>'
  apa: 'Sanna, S., Schmidt, W. G., &#38; Thissen, P. (2014). Formation of Hydroxyl
    Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on
    Wollastonite(001). <i>The Journal of Physical Chemistry C</i>, <i>118</i>, 8007–8013.
    <a href="https://doi.org/10.1021/jp500170t">https://doi.org/10.1021/jp500170t</a>'
  bibtex: '@article{Sanna_Schmidt_Thissen_2014, title={Formation of Hydroxyl Groups
    at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)},
    volume={118}, DOI={<a href="https://doi.org/10.1021/jp500170t">10.1021/jp500170t</a>},
    journal={The Journal of Physical Chemistry C}, author={Sanna, Simone and Schmidt,
    Wolf Gero and Thissen, Peter}, year={2014}, pages={8007–8013} }'
  chicago: 'Sanna, Simone, Wolf Gero Schmidt, and Peter Thissen. “Formation of Hydroxyl
    Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on
    Wollastonite(001).” <i>The Journal of Physical Chemistry C</i> 118 (2014): 8007–13.
    <a href="https://doi.org/10.1021/jp500170t">https://doi.org/10.1021/jp500170t</a>.'
  ieee: 'S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at
    Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),”
    <i>The Journal of Physical Chemistry C</i>, vol. 118, pp. 8007–8013, 2014, doi:
    <a href="https://doi.org/10.1021/jp500170t">10.1021/jp500170t</a>.'
  mla: 'Sanna, Simone, et al. “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate
    (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001).” <i>The Journal
    of Physical Chemistry C</i>, vol. 118, 2014, pp. 8007–13, doi:<a href="https://doi.org/10.1021/jp500170t">10.1021/jp500170t</a>.'
  short: S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C 118
    (2014) 8007–8013.
date_created: 2019-09-30T13:35:25Z
date_updated: 2025-12-05T10:33:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
doi: 10.1021/jp500170t
intvolume: '       118'
language:
- iso: eng
page: 8007-8013
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: 'Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence
  of Ca–OH and Si–OH on Wollastonite(001)'
type: journal_article
user_id: '16199'
volume: 118
year: '2014'
...
---
_id: '13515'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface
    reconstruction and surface charge. <i>Applied Surface Science</i>. Published online
    2014:70-78. doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>'
  apa: 'Sanna, S., Hölscher, R., &#38; Schmidt, W. G. (2014). Temperature dependent
    LiNbO3(0001): Surface reconstruction and surface charge. <i>Applied Surface Science</i>,
    70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>'
  bibtex: '@article{Sanna_Hölscher_Schmidt_2014, title={Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge}, DOI={<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>},
    journal={Applied Surface Science}, author={Sanna, S. and Hölscher, R. and Schmidt,
    Wolf Gero}, year={2014}, pages={70–78} }'
  chicago: 'Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent
    LiNbO3(0001): Surface Reconstruction and Surface Charge.” <i>Applied Surface Science</i>,
    2014, 70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>.'
  ieee: 'S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge,” <i>Applied Surface Science</i>, pp.
    70–78, 2014, doi: <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  mla: 'Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction
    and Surface Charge.” <i>Applied Surface Science</i>, 2014, pp. 70–78, doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  short: S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
date_created: 2019-09-30T13:40:10Z
date_updated: 2025-12-05T10:31:53Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1016/j.apsusc.2014.01.104
language:
- iso: eng
page: 70-78
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: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Applied Surface Science
publication_identifier:
  issn:
  - 0169-4332
publication_status: published
status: public
title: 'Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '13508'
author:
- first_name: Q.
  full_name: Guo, Q.
  last_name: Guo
- first_name: A.
  full_name: Paulheim, A.
  last_name: Paulheim
- first_name: M.
  full_name: Sokolowski, M.
  last_name: Sokolowski
- 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
citation:
  ama: Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption
    of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. <i>The Journal
    of Physical Chemistry C</i>. 2014;118:29911-29918. doi:<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>
  apa: Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., &#38; Schmidt,
    W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100)
    Surface. <i>The Journal of Physical Chemistry C</i>, <i>118</i>, 29911–29918.
    <a href="https://doi.org/10.1021/jp509663s">https://doi.org/10.1021/jp509663s</a>
  bibtex: '@article{Guo_Paulheim_Sokolowski_Aldahhak_Rauls_Schmidt_2014, title={Adsorption
    of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}, volume={118},
    DOI={<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>}, journal={The
    Journal of Physical Chemistry C}, author={Guo, Q. and Paulheim, A. and Sokolowski,
    M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2014}, pages={29911–29918}
    }'
  chicago: 'Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf
    Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100)
    Surface.” <i>The Journal of Physical Chemistry C</i> 118 (2014): 29911–18. <a
    href="https://doi.org/10.1021/jp509663s">https://doi.org/10.1021/jp509663s</a>.'
  ieee: 'Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt,
    “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,”
    <i>The Journal of Physical Chemistry C</i>, vol. 118, pp. 29911–29918, 2014, doi:
    <a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>.'
  mla: Guo, Q., et al. “Adsorption of PTCDA on Terraces and at Steps Sites of the
    KCl(100) Surface.” <i>The Journal of Physical Chemistry C</i>, vol. 118, 2014,
    pp. 29911–18, doi:<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>.
  short: Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt,
    The Journal of Physical Chemistry C 118 (2014) 29911–29918.
date_created: 2019-09-30T13:26:17Z
date_updated: 2025-12-05T10:35:20Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp509663s
intvolume: '       118'
language:
- iso: eng
page: 29911-29918
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: Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
type: journal_article
user_id: '16199'
volume: 118
year: '2014'
...
---
_id: '13520'
abstract:
- lang: eng
  text: Atomistic simulations in the framework of the density functional theory have
    been used to model morphologic and vibrational properties of lithium niobate–lithium
    tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
    such as the crystal volume and the lattice parameters a and c vary roughly linearly
    from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
    Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
    become harder with increasing Nb concentration. TO3 becomes softer with increasing
    Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
    are characterized by a pronounced stoichiometry dependence. Frequency shifts as
    large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
    spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
    can be employed for a direct and non-destructive determination of the crystal
    composition.
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Michael
  full_name: Rüsing, Michael
  id: '22501'
  last_name: Rüsing
  orcid: 0000-0003-4682-4577
- first_name: A.
  full_name: Widhalm, A.
  last_name: Widhalm
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
citation:
  ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>
  apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
    Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>
  bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
    title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
    DOI={<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>},
    number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
    Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
    and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
  chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
    Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>.'
  ieee: 'S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
    <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.'
  mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
    <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.
  short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
    A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: '       447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...
---
_id: '13524'
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
- first_name: Marcus
  full_name: Röppischer, Marcus
  last_name: Röppischer
- first_name: Christoph
  full_name: Cobet, Christoph
  last_name: Cobet
- first_name: Norbert
  full_name: Esser, Norbert
  last_name: Esser
- first_name: Thorsten
  full_name: Schupp, Thorsten
  last_name: Schupp
- first_name: Donat J.
  full_name: As, Donat J.
  id: '14'
  last_name: As
  orcid: 0000-0003-1121-3565
- first_name: Martin
  full_name: Feneberg, Martin
  last_name: Feneberg
- first_name: Rüdiger
  full_name: Goldhahn, Rüdiger
  last_name: Goldhahn
citation:
  ama: Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect
    band gap crossing in zinc-blende AlxGa1−xN. <i>Physical Review B</i>. 2013;87(19).
    doi:<a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>
  apa: Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser,
    N., Schupp, T., As, D. J., Feneberg, M., &#38; Goldhahn, R. (2013). Transition
    energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. <i>Physical
    Review B</i>, <i>87</i>(19). <a href="https://doi.org/10.1103/physrevb.87.195210">https://doi.org/10.1103/physrevb.87.195210</a>
  bibtex: '@article{Landmann_Rauls_Schmidt_Röppischer_Cobet_Esser_Schupp_As_Feneberg_Goldhahn_2013,
    title={Transition energies and direct-indirect band gap crossing in zinc-blende
    AlxGa1−xN}, volume={87}, DOI={<a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>},
    number={19}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and
    Schmidt, Wolf Gero and Röppischer, Marcus and Cobet, Christoph and Esser, Norbert
    and Schupp, Thorsten and As, Donat J. and Feneberg, Martin and Goldhahn, Rüdiger},
    year={2013} }'
  chicago: Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph
    Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger
    Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende
    AlxGa1−xN.” <i>Physical Review B</i> 87, no. 19 (2013). <a href="https://doi.org/10.1103/physrevb.87.195210">https://doi.org/10.1103/physrevb.87.195210</a>.
  ieee: 'M. Landmann <i>et al.</i>, “Transition energies and direct-indirect band
    gap crossing in zinc-blende AlxGa1−xN,” <i>Physical Review B</i>, vol. 87, no.
    19, 2013, doi: <a href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>.'
  mla: Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing
    in Zinc-Blende AlxGa1−xN.” <i>Physical Review B</i>, vol. 87, no. 19, 2013, doi:<a
    href="https://doi.org/10.1103/physrevb.87.195210">10.1103/physrevb.87.195210</a>.
  short: M. Landmann, E. Rauls, W.G. Schmidt, M. Röppischer, C. Cobet, N. Esser, T.
    Schupp, D.J. As, M. Feneberg, R. Goldhahn, Physical Review B 87 (2013).
date_created: 2019-09-30T14:08:49Z
date_updated: 2023-10-09T09:08:39Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1103/physrevb.87.195210
intvolume: '        87'
issue: '19'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN
type: journal_article
user_id: '14931'
volume: 87
year: '2013'
...
---
_id: '13517'
author:
- first_name: Anton
  full_name: Jesser, Anton
  last_name: Jesser
- 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: Sonja
  full_name: Herres-Pawlis, Sonja
  last_name: Herres-Pawlis
citation:
  ama: 'Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical
    benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and
    many-body perturbation theory†. <i>Journal of Computational Chemistry</i>. 2013;35(1-2):1-17.
    doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>'
  apa: 'Jesser, A., Rohrmüller, M., Schmidt, W. G., &#38; Herres-Pawlis, S. (2013).
    Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
    Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational
    Chemistry</i>, <i>35</i>(1–2), 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>'
  bibtex: '@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†}, volume={35}, DOI={<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>},
    number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton
    and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013},
    pages={1–17} }'
  chicago: 'Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis.
    “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes:
    Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational
    Chemistry</i> 35, no. 1–2 (2013): 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>.'
  ieee: 'A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†,” <i>Journal of Computational Chemistry</i>,
    vol. 35, no. 1–2, pp. 1–17, 2013, doi: <a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  mla: 'Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline
    Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal
    of Computational Chemistry</i>, vol. 35, no. 1–2, 2013, pp. 1–17, doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  short: A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational
    Chemistry 35 (2013) 1–17.
date_created: 2019-09-30T13:44:05Z
date_updated: 2025-12-05T10:27:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '27'
doi: 10.1002/jcc.23449
intvolume: '        35'
issue: 1-2
language:
- iso: eng
page: 1-17
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: 'Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
  Insights from TD-DFT and many-body perturbation theory†'
type: journal_article
user_id: '16199'
volume: 35
year: '2013'
...
---
_id: '13521'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: C.
  full_name: Marutschke, C.
  last_name: Marutschke
- first_name: K.
  full_name: Kobayashi, K.
  last_name: Kobayashi
- first_name: H.
  full_name: Yamada, H.
  last_name: Yamada
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces. <i>Physical Review B</i>. 2013;88.
    doi:<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>
  apa: Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi,
    K., Yamada, H., Schmidt, W. G., &#38; Kühnle, A. (2013). Charge compensation by
    long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical
    Review B</i>, <i>88</i>. <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>
  bibtex: '@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013,
    title={Charge compensation by long-period reconstruction in strongly polar lithium
    niobate surfaces}, volume={88}, DOI={<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>},
    journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and
    Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf
    Gero and Kühnle, A.}, year={2013} }'
  chicago: Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period
    Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review
    B</i> 88 (2013). <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>.
  ieee: 'S. Sanna <i>et al.</i>, “Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces,” <i>Physical Review B</i>, vol. 88,
    2013, doi: <a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.'
  mla: Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly
    Polar Lithium Niobate Surfaces.” <i>Physical Review B</i>, vol. 88, 2013, doi:<a
    href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.
  short: S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
date_created: 2019-09-30T13:54:23Z
date_updated: 2025-12-05T10:30:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.88.115422
intvolume: '        88'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Charge compensation by long-period reconstruction in strongly polar lithium
  niobate surfaces
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '13523'
author:
- first_name: Roberto C.
  full_name: Longo, Roberto C.
  last_name: Longo
- first_name: Kyeongjae
  full_name: Cho, Kyeongjae
  last_name: Cho
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
citation:
  ama: 'Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic
    Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density
    Functional Theory Calculations. <i>Advanced Functional Materials</i>. 2013;23:3471-3477.
    doi:<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>'
  apa: 'Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., &#38; Thissen, P. (2013).
    Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight
    from Infrared Spectroscopy and Density Functional Theory Calculations. <i>Advanced
    Functional Materials</i>, <i>23</i>, 3471–3477. <a href="https://doi.org/10.1002/adfm.201202808">https://doi.org/10.1002/adfm.201202808</a>'
  bibtex: '@article{Longo_Cho_Schmidt_Chabal_Thissen_2013, title={Monolayer Doping
    via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy
    and Density Functional Theory Calculations}, volume={23}, DOI={<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>},
    journal={Advanced Functional Materials}, author={Longo, Roberto C. and Cho, Kyeongjae
    and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter}, year={2013}, pages={3471–3477}
    }'
  chicago: 'Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and
    Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic
    Insight from Infrared Spectroscopy and Density Functional Theory Calculations.”
    <i>Advanced Functional Materials</i> 23 (2013): 3471–77. <a href="https://doi.org/10.1002/adfm.201202808">https://doi.org/10.1002/adfm.201202808</a>.'
  ieee: 'R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer
    Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared
    Spectroscopy and Density Functional Theory Calculations,” <i>Advanced Functional
    Materials</i>, vol. 23, pp. 3471–3477, 2013, doi: <a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>.'
  mla: 'Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on
    Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional
    Theory Calculations.” <i>Advanced Functional Materials</i>, vol. 23, 2013, pp.
    3471–77, doi:<a href="https://doi.org/10.1002/adfm.201202808">10.1002/adfm.201202808</a>.'
  short: R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional
    Materials 23 (2013) 3471–3477.
date_created: 2019-09-30T14:07:28Z
date_updated: 2025-12-05T10:29:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/adfm.201202808
intvolume: '        23'
language:
- iso: eng
page: 3471-3477
publication: Advanced Functional Materials
publication_identifier:
  issn:
  - 1616-301X
publication_status: published
status: public
title: 'Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight
  from Infrared Spectroscopy and Density Functional Theory Calculations'
type: journal_article
user_id: '16199'
volume: 23
year: '2013'
...
---
_id: '13522'
author:
- first_name: Hazem
  full_name: Aldahhak, Hazem
  last_name: Aldahhak
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
citation:
  ama: Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100).
    <i>Surface Science</i>. 2013;617:242-248. doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>
  apa: Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2013). Adsorption of PTCDA on
    NaCl(100) and KCl(100). <i>Surface Science</i>, <i>617</i>, 242–248. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>
  bibtex: '@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100)
    and KCl(100)}, volume={617}, DOI={<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>},
    journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and
    Rauls, E.}, year={2013}, pages={242–248} }'
  chicago: 'Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA
    on NaCl(100) and KCl(100).” <i>Surface Science</i> 617 (2013): 242–48. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>.'
  ieee: 'H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100)
    and KCl(100),” <i>Surface Science</i>, vol. 617, pp. 242–248, 2013, doi: <a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.'
  mla: Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface
    Science</i>, vol. 617, 2013, pp. 242–48, doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.
  short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
date_created: 2019-09-30T13:59:04Z
date_updated: 2025-12-05T10:30:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
doi: 10.1016/j.susc.2013.08.003
intvolume: '       617'
language:
- iso: eng
page: 242-248
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Adsorption of PTCDA on NaCl(100) and KCl(100)
type: journal_article
user_id: '16199'
volume: 617
year: '2013'
...