---
_id: '56679'
author:
- first_name: Amin
  full_name: Alibakhshi, Amin
  last_name: Alibakhshi
- first_name: Lars V.
  full_name: Schäfer, Lars V.
  last_name: Schäfer
citation:
  ama: Alibakhshi A, Schäfer LV. On the Theoretical Quantification of Radii of Atoms
    in Molecules. <i>The Journal of Physical Chemistry A</i>. 2024;128(32):6819-6823.
    doi:<a href="https://doi.org/10.1021/acs.jpca.4c04529">10.1021/acs.jpca.4c04529</a>
  apa: Alibakhshi, A., &#38; Schäfer, L. V. (2024). On the Theoretical Quantification
    of Radii of Atoms in Molecules. <i>The Journal of Physical Chemistry A</i>, <i>128</i>(32),
    6819–6823. <a href="https://doi.org/10.1021/acs.jpca.4c04529">https://doi.org/10.1021/acs.jpca.4c04529</a>
  bibtex: '@article{Alibakhshi_Schäfer_2024, title={On the Theoretical Quantification
    of Radii of Atoms in Molecules}, volume={128}, DOI={<a href="https://doi.org/10.1021/acs.jpca.4c04529">10.1021/acs.jpca.4c04529</a>},
    number={32}, journal={The Journal of Physical Chemistry A}, publisher={American
    Chemical Society (ACS)}, author={Alibakhshi, Amin and Schäfer, Lars V.}, year={2024},
    pages={6819–6823} }'
  chicago: 'Alibakhshi, Amin, and Lars V. Schäfer. “On the Theoretical Quantification
    of Radii of Atoms in Molecules.” <i>The Journal of Physical Chemistry A</i> 128,
    no. 32 (2024): 6819–23. <a href="https://doi.org/10.1021/acs.jpca.4c04529">https://doi.org/10.1021/acs.jpca.4c04529</a>.'
  ieee: 'A. Alibakhshi and L. V. Schäfer, “On the Theoretical Quantification of Radii
    of Atoms in Molecules,” <i>The Journal of Physical Chemistry A</i>, vol. 128,
    no. 32, pp. 6819–6823, 2024, doi: <a href="https://doi.org/10.1021/acs.jpca.4c04529">10.1021/acs.jpca.4c04529</a>.'
  mla: Alibakhshi, Amin, and Lars V. Schäfer. “On the Theoretical Quantification of
    Radii of Atoms in Molecules.” <i>The Journal of Physical Chemistry A</i>, vol.
    128, no. 32, American Chemical Society (ACS), 2024, pp. 6819–23, doi:<a href="https://doi.org/10.1021/acs.jpca.4c04529">10.1021/acs.jpca.4c04529</a>.
  short: A. Alibakhshi, L.V. Schäfer, The Journal of Physical Chemistry A 128 (2024)
    6819–6823.
date_created: 2024-10-18T07:00:54Z
date_updated: 2024-10-18T07:01:06Z
doi: 10.1021/acs.jpca.4c04529
intvolume: '       128'
issue: '32'
language:
- iso: eng
page: 6819-6823
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: On the Theoretical Quantification of Radii of Atoms in Molecules
type: journal_article
user_id: '67287'
volume: 128
year: '2024'
...
---
_id: '40425'
author:
- first_name: Thomas
  full_name: Bathe, Thomas
  last_name: Bathe
- first_name: Chuan-Ding
  full_name: Dong, Chuan-Ding
  id: '67188'
  last_name: Dong
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Bathe T, Dong C-D, Schumacher S. Microscopic Study of Molecular Double Doping.
    <i>The Journal of Physical Chemistry A</i>. 2022;126(13):2075-2081. doi:<a href="https://doi.org/10.1021/acs.jpca.1c09179">10.1021/acs.jpca.1c09179</a>
  apa: Bathe, T., Dong, C.-D., &#38; Schumacher, S. (2022). Microscopic Study of Molecular
    Double Doping. <i>The Journal of Physical Chemistry A</i>, <i>126</i>(13), 2075–2081.
    <a href="https://doi.org/10.1021/acs.jpca.1c09179">https://doi.org/10.1021/acs.jpca.1c09179</a>
  bibtex: '@article{Bathe_Dong_Schumacher_2022, title={Microscopic Study of Molecular
    Double Doping}, volume={126}, DOI={<a href="https://doi.org/10.1021/acs.jpca.1c09179">10.1021/acs.jpca.1c09179</a>},
    number={13}, journal={The Journal of Physical Chemistry A}, publisher={American
    Chemical Society (ACS)}, author={Bathe, Thomas and Dong, Chuan-Ding and Schumacher,
    Stefan}, year={2022}, pages={2075–2081} }'
  chicago: 'Bathe, Thomas, Chuan-Ding Dong, and Stefan Schumacher. “Microscopic Study
    of Molecular Double Doping.” <i>The Journal of Physical Chemistry A</i> 126, no.
    13 (2022): 2075–81. <a href="https://doi.org/10.1021/acs.jpca.1c09179">https://doi.org/10.1021/acs.jpca.1c09179</a>.'
  ieee: 'T. Bathe, C.-D. Dong, and S. Schumacher, “Microscopic Study of Molecular
    Double Doping,” <i>The Journal of Physical Chemistry A</i>, vol. 126, no. 13,
    pp. 2075–2081, 2022, doi: <a href="https://doi.org/10.1021/acs.jpca.1c09179">10.1021/acs.jpca.1c09179</a>.'
  mla: Bathe, Thomas, et al. “Microscopic Study of Molecular Double Doping.” <i>The
    Journal of Physical Chemistry A</i>, vol. 126, no. 13, American Chemical Society
    (ACS), 2022, pp. 2075–81, doi:<a href="https://doi.org/10.1021/acs.jpca.1c09179">10.1021/acs.jpca.1c09179</a>.
  short: T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A
    126 (2022) 2075–2081.
date_created: 2023-01-26T15:31:50Z
date_updated: 2023-04-20T15:21:26Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '35'
doi: 10.1021/acs.jpca.1c09179
intvolume: '       126'
issue: '13'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 2075-2081
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Microscopic Study of Molecular Double Doping
type: journal_article
user_id: '16199'
volume: 126
year: '2022'
...
---
_id: '33644'
author:
- first_name: Svetlana
  full_name: Pylaeva, Svetlana
  id: '78888'
  last_name: Pylaeva
- first_name: Patrick
  full_name: Marx, Patrick
  last_name: Marx
- first_name: Gurjot
  full_name: Singh, Gurjot
  last_name: Singh
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Michael
  full_name: Roemelt, Michael
  last_name: Roemelt
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
citation:
  ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence
    Compounds and the Overhauser Effect in Insulating Solids. <i>The Journal of Physical
    Chemistry A</i>. 2021;125(3):867-874. doi:<a href="https://doi.org/10.1021/acs.jpca.0c11296">10.1021/acs.jpca.0c11296</a>
  apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., &#38; Elgabarty,
    H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating
    Solids. <i>The Journal of Physical Chemistry A</i>, <i>125</i>(3), 867–874. <a
    href="https://doi.org/10.1021/acs.jpca.0c11296">https://doi.org/10.1021/acs.jpca.0c11296</a>
  bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic
    Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125},
    DOI={<a href="https://doi.org/10.1021/acs.jpca.0c11296">10.1021/acs.jpca.0c11296</a>},
    number={3}, journal={The Journal of Physical Chemistry A}, publisher={American
    Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh,
    Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021},
    pages={867–874} }'
  chicago: 'Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt,
    and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect
    in Insulating Solids.” <i>The Journal of Physical Chemistry A</i> 125, no. 3 (2021):
    867–74. <a href="https://doi.org/10.1021/acs.jpca.0c11296">https://doi.org/10.1021/acs.jpca.0c11296</a>.'
  ieee: 'S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic
    Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” <i>The
    Journal of Physical Chemistry A</i>, vol. 125, no. 3, pp. 867–874, 2021, doi:
    <a href="https://doi.org/10.1021/acs.jpca.0c11296">10.1021/acs.jpca.0c11296</a>.'
  mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser
    Effect in Insulating Solids.” <i>The Journal of Physical Chemistry A</i>, vol.
    125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:<a href="https://doi.org/10.1021/acs.jpca.0c11296">10.1021/acs.jpca.0c11296</a>.
  short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal
    of Physical Chemistry A 125 (2021) 867–874.
date_created: 2022-10-10T08:10:52Z
date_updated: 2022-10-10T08:11:18Z
department:
- _id: '613'
doi: 10.1021/acs.jpca.0c11296
intvolume: '       125'
issue: '3'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 867-874
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '41326'
author:
- first_name: Klaudia
  full_name: Wojtaszek, Klaudia
  last_name: Wojtaszek
- first_name: Wojciech
  full_name: Błachucki, Wojciech
  last_name: Błachucki
- first_name: Krzysztof
  full_name: Tyrała, Krzysztof
  last_name: Tyrała
- first_name: Michał
  full_name: Nowakowski, Michał
  last_name: Nowakowski
- first_name: Marcin
  full_name: Zaja̧c, Marcin
  last_name: Zaja̧c
- first_name: Joanna
  full_name: Stȩpień, Joanna
  last_name: Stȩpień
- first_name: Paweł
  full_name: Jagodziński, Paweł
  last_name: Jagodziński
- first_name: Dariusz
  full_name: Banaś, Dariusz
  last_name: Banaś
- first_name: Wiktoria
  full_name: Stańczyk, Wiktoria
  last_name: Stańczyk
- first_name: Joanna
  full_name: Czapla-Masztafiak, Joanna
  last_name: Czapla-Masztafiak
- first_name: Wojciech M.
  full_name: Kwiatek, Wojciech M.
  last_name: Kwiatek
- first_name: Jakub
  full_name: Szlachetko, Jakub
  last_name: Szlachetko
- first_name: Anna
  full_name: Wach, Anna
  last_name: Wach
citation:
  ama: Wojtaszek K, Błachucki W, Tyrała K, et al. Determination of Crystal-Field Splitting
    Induced by Thermal Oxidation of Titanium. <i>The Journal of Physical Chemistry
    A</i>. 2021;125(1):50-56. doi:<a href="https://doi.org/10.1021/acs.jpca.0c07955">10.1021/acs.jpca.0c07955</a>
  apa: Wojtaszek, K., Błachucki, W., Tyrała, K., Nowakowski, M., Zaja̧c, M., Stȩpień,
    J., Jagodziński, P., Banaś, D., Stańczyk, W., Czapla-Masztafiak, J., Kwiatek,
    W. M., Szlachetko, J., &#38; Wach, A. (2021). Determination of Crystal-Field Splitting
    Induced by Thermal Oxidation of Titanium. <i>The Journal of Physical Chemistry
    A</i>, <i>125</i>(1), 50–56. <a href="https://doi.org/10.1021/acs.jpca.0c07955">https://doi.org/10.1021/acs.jpca.0c07955</a>
  bibtex: '@article{Wojtaszek_Błachucki_Tyrała_Nowakowski_Zaja̧c_Stȩpień_Jagodziński_Banaś_Stańczyk_Czapla-Masztafiak_et
    al._2021, title={Determination of Crystal-Field Splitting Induced by Thermal Oxidation
    of Titanium}, volume={125}, DOI={<a href="https://doi.org/10.1021/acs.jpca.0c07955">10.1021/acs.jpca.0c07955</a>},
    number={1}, journal={The Journal of Physical Chemistry A}, publisher={American
    Chemical Society (ACS)}, author={Wojtaszek, Klaudia and Błachucki, Wojciech and
    Tyrała, Krzysztof and Nowakowski, Michał and Zaja̧c, Marcin and Stȩpień, Joanna
    and Jagodziński, Paweł and Banaś, Dariusz and Stańczyk, Wiktoria and Czapla-Masztafiak,
    Joanna and et al.}, year={2021}, pages={50–56} }'
  chicago: 'Wojtaszek, Klaudia, Wojciech Błachucki, Krzysztof Tyrała, Michał Nowakowski,
    Marcin Zaja̧c, Joanna Stȩpień, Paweł Jagodziński, et al. “Determination of Crystal-Field
    Splitting Induced by Thermal Oxidation of Titanium.” <i>The Journal of Physical
    Chemistry A</i> 125, no. 1 (2021): 50–56. <a href="https://doi.org/10.1021/acs.jpca.0c07955">https://doi.org/10.1021/acs.jpca.0c07955</a>.'
  ieee: 'K. Wojtaszek <i>et al.</i>, “Determination of Crystal-Field Splitting Induced
    by Thermal Oxidation of Titanium,” <i>The Journal of Physical Chemistry A</i>,
    vol. 125, no. 1, pp. 50–56, 2021, doi: <a href="https://doi.org/10.1021/acs.jpca.0c07955">10.1021/acs.jpca.0c07955</a>.'
  mla: Wojtaszek, Klaudia, et al. “Determination of Crystal-Field Splitting Induced
    by Thermal Oxidation of Titanium.” <i>The Journal of Physical Chemistry A</i>,
    vol. 125, no. 1, American Chemical Society (ACS), 2021, pp. 50–56, doi:<a href="https://doi.org/10.1021/acs.jpca.0c07955">10.1021/acs.jpca.0c07955</a>.
  short: K. Wojtaszek, W. Błachucki, K. Tyrała, M. Nowakowski, M. Zaja̧c, J. Stȩpień,
    P. Jagodziński, D. Banaś, W. Stańczyk, J. Czapla-Masztafiak, W.M. Kwiatek, J.
    Szlachetko, A. Wach, The Journal of Physical Chemistry A 125 (2021) 50–56.
date_created: 2023-01-31T22:51:45Z
date_updated: 2023-02-01T08:50:50Z
doi: 10.1021/acs.jpca.0c07955
intvolume: '       125'
issue: '1'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 50-56
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium
type: journal_article
user_id: '78878'
volume: 125
year: '2021'
...
---
_id: '16320'
author:
- first_name: Patrick
  full_name: Müller, Patrick
  id: '54037'
  last_name: Müller
  orcid: 0000-0003-1103-4073
- first_name: Adam
  full_name: Neuba, Adam
  last_name: Neuba
- first_name: Ulrich
  full_name: Flörke, Ulrich
  last_name: Flörke
- first_name: Gerald
  full_name: Henkel, Gerald
  last_name: Henkel
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
citation:
  ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and
    Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>. 2019:3575-3581.
    doi:<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>
  apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M.
    (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption
    and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical
    Chemistry A</i>, 3575–3581. <a href="https://doi.org/10.1021/acs.jpca.9b00463">https://doi.org/10.1021/acs.jpca.9b00463</a>
  bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental
    and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes}, DOI={<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>},
    journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba,
    Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias},
    year={2019}, pages={3575–3581} }'
  chicago: Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne,
    and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard
    X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The
    Journal of Physical Chemistry A</i>, 2019, 3575–81. <a href="https://doi.org/10.1021/acs.jpca.9b00463">https://doi.org/10.1021/acs.jpca.9b00463</a>.
  ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental
    and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes,” <i>The Journal of Physical Chemistry A</i>, pp.
    3575–3581, 2019.
  mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution
    Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.”
    <i>The Journal of Physical Chemistry A</i>, 2019, pp. 3575–81, doi:<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>.
  short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal
    of Physical Chemistry A (2019) 3575–3581.
date_created: 2020-03-23T10:58:15Z
date_updated: 2022-01-06T06:52:48Z
department:
- _id: '35'
- _id: '306'
- _id: '304'
doi: 10.1021/acs.jpca.9b00463
language:
- iso: eng
page: 3575-3581
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and
  Emission Spectroscopy on Biomimetic Cu2S2 Complexes
type: journal_article
user_id: '54038'
year: '2019'
...
---
_id: '15861'
author:
- first_name: Hans
  full_name: Riesen, Hans
  last_name: Riesen
- first_name: Christian
  full_name: Wiebeler, Christian
  last_name: Wiebeler
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: 'Riesen H, Wiebeler C, Schumacher S. Optical Spectroscopy of Graphene Quantum
    Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>. Published
    online 2014:5189-5195. doi:<a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>'
  apa: 'Riesen, H., Wiebeler, C., &#38; Schumacher, S. (2014). Optical Spectroscopy
    of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry
    A</i>, 5189–5195. <a href="https://doi.org/10.1021/jp502753a">https://doi.org/10.1021/jp502753a</a>'
  bibtex: '@article{Riesen_Wiebeler_Schumacher_2014, title={Optical Spectroscopy of
    Graphene Quantum Dots: The Case of C132}, DOI={<a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>},
    journal={The Journal of Physical Chemistry A}, author={Riesen, Hans and Wiebeler,
    Christian and Schumacher, Stefan}, year={2014}, pages={5189–5195} }'
  chicago: 'Riesen, Hans, Christian Wiebeler, and Stefan Schumacher. “Optical Spectroscopy
    of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry
    A</i>, 2014, 5189–95. <a href="https://doi.org/10.1021/jp502753a">https://doi.org/10.1021/jp502753a</a>.'
  ieee: 'H. Riesen, C. Wiebeler, and S. Schumacher, “Optical Spectroscopy of Graphene
    Quantum Dots: The Case of C132,” <i>The Journal of Physical Chemistry A</i>, pp.
    5189–5195, 2014, doi: <a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>.'
  mla: 'Riesen, Hans, et al. “Optical Spectroscopy of Graphene Quantum Dots: The Case
    of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 5189–95, doi:<a
    href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>.'
  short: H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry
    A (2014) 5189–5195.
date_created: 2020-02-10T11:53:23Z
date_updated: 2025-12-05T14:50:18Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
- _id: '230'
doi: 10.1021/jp502753a
language:
- iso: eng
page: 5189-5195
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: 'Optical Spectroscopy of Graphene Quantum Dots: The Case of C132'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '15862'
author:
- first_name: Christian
  full_name: Wiebeler, Christian
  last_name: Wiebeler
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: 'Wiebeler C, Schumacher S. Quantum Yields and Reaction Times of Photochromic
    Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.
    <i>The Journal of Physical Chemistry A</i>. Published online 2014:7816-7823. doi:<a
    href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>'
  apa: 'Wiebeler, C., &#38; Schumacher, S. (2014). Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type. <i>The Journal of Physical Chemistry A</i>, 7816–7823. <a href="https://doi.org/10.1021/jp506316w">https://doi.org/10.1021/jp506316w</a>'
  bibtex: '@article{Wiebeler_Schumacher_2014, title={Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type}, DOI={<a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>},
    journal={The Journal of Physical Chemistry A}, author={Wiebeler, Christian and
    Schumacher, Stefan}, year={2014}, pages={7816–7823} }'
  chicago: 'Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction
    Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics
    for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014,
    7816–23. <a href="https://doi.org/10.1021/jp506316w">https://doi.org/10.1021/jp506316w</a>.'
  ieee: 'C. Wiebeler and S. Schumacher, “Quantum Yields and Reaction Times of Photochromic
    Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type,”
    <i>The Journal of Physical Chemistry A</i>, pp. 7816–7823, 2014, doi: <a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>.'
  mla: 'Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 7816–23,
    doi:<a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>.'
  short: C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.
date_created: 2020-02-10T11:54:03Z
date_updated: 2025-12-16T08:03:40Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp506316w
language:
- iso: eng
page: 7816-7823
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: 'Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic
  Ab Initio Molecular Dynamics for Normal- and Inverse-Type'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '62928'
author:
- first_name: Neil A.
  full_name: Montgomery, Neil A.
  last_name: Montgomery
- first_name: Jean-Christophe
  full_name: Denis, Jean-Christophe
  last_name: Denis
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Arvydas
  full_name: Ruseckas, Arvydas
  last_name: Ruseckas
- first_name: Peter J.
  full_name: Skabara, Peter J.
  last_name: Skabara
- first_name: Alexander
  full_name: Kanibolotsky, Alexander
  last_name: Kanibolotsky
- first_name: Martin J.
  full_name: Paterson, Martin J.
  last_name: Paterson
- first_name: Ian
  full_name: Galbraith, Ian
  last_name: Galbraith
- first_name: Graham A.
  full_name: Turnbull, Graham A.
  last_name: Turnbull
- first_name: Ifor D. W.
  full_name: Samuel, Ifor D. W.
  last_name: Samuel
citation:
  ama: Montgomery NA, Denis J-C, Schumacher S, et al. Optical Excitations in Star-Shaped
    Fluorene Molecules. <i>The Journal of Physical Chemistry A</i>. 2011;115(14):2913-2919.
    doi:<a href="https://doi.org/10.1021/jp1109042">10.1021/jp1109042</a>
  apa: Montgomery, N. A., Denis, J.-C., Schumacher, S., Ruseckas, A., Skabara, P.
    J., Kanibolotsky, A., Paterson, M. J., Galbraith, I., Turnbull, G. A., &#38; Samuel,
    I. D. W. (2011). Optical Excitations in Star-Shaped Fluorene Molecules. <i>The
    Journal of Physical Chemistry A</i>, <i>115</i>(14), 2913–2919. <a href="https://doi.org/10.1021/jp1109042">https://doi.org/10.1021/jp1109042</a>
  bibtex: '@article{Montgomery_Denis_Schumacher_Ruseckas_Skabara_Kanibolotsky_Paterson_Galbraith_Turnbull_Samuel_2011,
    title={Optical Excitations in Star-Shaped Fluorene Molecules}, volume={115}, DOI={<a
    href="https://doi.org/10.1021/jp1109042">10.1021/jp1109042</a>}, number={14},
    journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society
    (ACS)}, author={Montgomery, Neil A. and Denis, Jean-Christophe and Schumacher,
    Stefan and Ruseckas, Arvydas and Skabara, Peter J. and Kanibolotsky, Alexander
    and Paterson, Martin J. and Galbraith, Ian and Turnbull, Graham A. and Samuel,
    Ifor D. W.}, year={2011}, pages={2913–2919} }'
  chicago: 'Montgomery, Neil A., Jean-Christophe Denis, Stefan Schumacher, Arvydas
    Ruseckas, Peter J. Skabara, Alexander Kanibolotsky, Martin J. Paterson, Ian Galbraith,
    Graham A. Turnbull, and Ifor D. W. Samuel. “Optical Excitations in Star-Shaped
    Fluorene Molecules.” <i>The Journal of Physical Chemistry A</i> 115, no. 14 (2011):
    2913–19. <a href="https://doi.org/10.1021/jp1109042">https://doi.org/10.1021/jp1109042</a>.'
  ieee: 'N. A. Montgomery <i>et al.</i>, “Optical Excitations in Star-Shaped Fluorene
    Molecules,” <i>The Journal of Physical Chemistry A</i>, vol. 115, no. 14, pp.
    2913–2919, 2011, doi: <a href="https://doi.org/10.1021/jp1109042">10.1021/jp1109042</a>.'
  mla: Montgomery, Neil A., et al. “Optical Excitations in Star-Shaped Fluorene Molecules.”
    <i>The Journal of Physical Chemistry A</i>, vol. 115, no. 14, American Chemical
    Society (ACS), 2011, pp. 2913–19, doi:<a href="https://doi.org/10.1021/jp1109042">10.1021/jp1109042</a>.
  short: N.A. Montgomery, J.-C. Denis, S. Schumacher, A. Ruseckas, P.J. Skabara, A.
    Kanibolotsky, M.J. Paterson, I. Galbraith, G.A. Turnbull, I.D.W. Samuel, The Journal
    of Physical Chemistry A 115 (2011) 2913–2919.
date_created: 2025-12-05T15:06:48Z
date_updated: 2025-12-05T15:07:33Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
doi: 10.1021/jp1109042
intvolume: '       115'
issue: '14'
language:
- iso: eng
page: 2913-2919
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Optical Excitations in Star-Shaped Fluorene Molecules
type: journal_article
user_id: '16199'
volume: 115
year: '2011'
...
---
_id: '41262'
author:
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
  orcid: 0000-0002-9294-6076
citation:
  ama: 'Bauer M. The Chemical Information Contained in the EXAFS Debye−Waller Factor:
    Covalency in Iron(III) Bis-diketonato Complexes. <i>The Journal of Physical Chemistry
    A</i>. 2010;114(49):12870-12874. doi:<a href="https://doi.org/10.1021/jp1079718">10.1021/jp1079718</a>'
  apa: 'Bauer, M. (2010). The Chemical Information Contained in the EXAFS Debye−Waller
    Factor: Covalency in Iron(III) Bis-diketonato Complexes. <i>The Journal of Physical
    Chemistry A</i>, <i>114</i>(49), 12870–12874. <a href="https://doi.org/10.1021/jp1079718">https://doi.org/10.1021/jp1079718</a>'
  bibtex: '@article{Bauer_2010, title={The Chemical Information Contained in the EXAFS
    Debye−Waller Factor: Covalency in Iron(III) Bis-diketonato Complexes}, volume={114},
    DOI={<a href="https://doi.org/10.1021/jp1079718">10.1021/jp1079718</a>}, number={49},
    journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society
    (ACS)}, author={Bauer, Matthias}, year={2010}, pages={12870–12874} }'
  chicago: 'Bauer, Matthias. “The Chemical Information Contained in the EXAFS Debye−Waller
    Factor: Covalency in Iron(III) Bis-Diketonato Complexes.” <i>The Journal of Physical
    Chemistry A</i> 114, no. 49 (2010): 12870–74. <a href="https://doi.org/10.1021/jp1079718">https://doi.org/10.1021/jp1079718</a>.'
  ieee: 'M. Bauer, “The Chemical Information Contained in the EXAFS Debye−Waller Factor:
    Covalency in Iron(III) Bis-diketonato Complexes,” <i>The Journal of Physical Chemistry
    A</i>, vol. 114, no. 49, pp. 12870–12874, 2010, doi: <a href="https://doi.org/10.1021/jp1079718">10.1021/jp1079718</a>.'
  mla: 'Bauer, Matthias. “The Chemical Information Contained in the EXAFS Debye−Waller
    Factor: Covalency in Iron(III) Bis-Diketonato Complexes.” <i>The Journal of Physical
    Chemistry A</i>, vol. 114, no. 49, American Chemical Society (ACS), 2010, pp.
    12870–74, doi:<a href="https://doi.org/10.1021/jp1079718">10.1021/jp1079718</a>.'
  short: M. Bauer, The Journal of Physical Chemistry A 114 (2010) 12870–12874.
date_created: 2023-01-31T15:02:36Z
date_updated: 2023-01-31T15:02:48Z
department:
- _id: '306'
doi: 10.1021/jp1079718
intvolume: '       114'
issue: '49'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 12870-12874
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'The Chemical Information Contained in the EXAFS Debye−Waller Factor: Covalency
  in Iron(III) Bis-diketonato Complexes'
type: journal_article
user_id: '48467'
volume: 114
year: '2010'
...
---
_id: '22623'
author:
- first_name: Maria Teresa
  full_name: de los Arcos de Pedro, Maria Teresa
  id: '54556'
  last_name: de los Arcos de Pedro
- first_name: M.
  full_name: Castillo, M.
  last_name: Castillo
- first_name: C.
  full_name: Domingo, C.
  last_name: Domingo
- first_name: V. J.
  full_name: Herrero, V. J.
  last_name: Herrero
- first_name: M. M.
  full_name: Sanz, M. M.
  last_name: Sanz
- first_name: I.
  full_name: Tanarro, I.
  last_name: Tanarro
citation:
  ama: de los Arcos de Pedro MT, Castillo M, Domingo C, Herrero VJ, Sanz MM, Tanarro
    I. Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and
    Diffusion. <i>The Journal of Physical Chemistry A</i>. Published online 2002:8183-8193.
    doi:<a href="https://doi.org/10.1021/jp0010177">10.1021/jp0010177</a>
  apa: de los Arcos de Pedro, M. T., Castillo, M., Domingo, C., Herrero, V. J., Sanz,
    M. M., &#38; Tanarro, I. (2002). Fast Processes in a N2O-Modulated Hollow Cathode
    Discharge:  Excitation and Diffusion. <i>The Journal of Physical Chemistry A</i>,
    8183–8193. <a href="https://doi.org/10.1021/jp0010177">https://doi.org/10.1021/jp0010177</a>
  bibtex: '@article{de los Arcos de Pedro_Castillo_Domingo_Herrero_Sanz_Tanarro_2002,
    title={Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation
    and Diffusion}, DOI={<a href="https://doi.org/10.1021/jp0010177">10.1021/jp0010177</a>},
    journal={The Journal of Physical Chemistry A}, author={de los Arcos de Pedro,
    Maria Teresa and Castillo, M. and Domingo, C. and Herrero, V. J. and Sanz, M.
    M. and Tanarro, I.}, year={2002}, pages={8183–8193} }'
  chicago: Arcos de Pedro, Maria Teresa de los, M. Castillo, C. Domingo, V. J. Herrero,
    M. M. Sanz, and I. Tanarro. “Fast Processes in a N2O-Modulated Hollow Cathode
    Discharge:  Excitation and Diffusion.” <i>The Journal of Physical Chemistry A</i>,
    2002, 8183–93. <a href="https://doi.org/10.1021/jp0010177">https://doi.org/10.1021/jp0010177</a>.
  ieee: 'M. T. de los Arcos de Pedro, M. Castillo, C. Domingo, V. J. Herrero, M. M.
    Sanz, and I. Tanarro, “Fast Processes in a N2O-Modulated Hollow Cathode Discharge: 
    Excitation and Diffusion,” <i>The Journal of Physical Chemistry A</i>, pp. 8183–8193,
    2002, doi: <a href="https://doi.org/10.1021/jp0010177">10.1021/jp0010177</a>.'
  mla: de los Arcos de Pedro, Maria Teresa, et al. “Fast Processes in a N2O-Modulated
    Hollow Cathode Discharge:  Excitation and Diffusion.” <i>The Journal of Physical
    Chemistry A</i>, 2002, pp. 8183–93, doi:<a href="https://doi.org/10.1021/jp0010177">10.1021/jp0010177</a>.
  short: M.T. de los Arcos de Pedro, M. Castillo, C. Domingo, V.J. Herrero, M.M. Sanz,
    I. Tanarro, The Journal of Physical Chemistry A (2002) 8183–8193.
date_created: 2021-07-07T11:49:32Z
date_updated: 2023-01-24T08:31:37Z
department:
- _id: '302'
doi: 10.1021/jp0010177
extern: '1'
language:
- iso: eng
page: 8183-8193
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: Fast Processes in a N2O-Modulated Hollow Cathode Discharge:  Excitation and
  Diffusion
type: journal_article
user_id: '54556'
year: '2002'
...
---
_id: '22624'
author:
- first_name: Maria Teresa
  full_name: de los Arcos de Pedro, Maria Teresa
  id: '54556'
  last_name: de los Arcos de Pedro
- first_name: C.
  full_name: Domingo, C.
  last_name: Domingo
- first_name: V. J.
  full_name: Herrero, V. J.
  last_name: Herrero
- first_name: M. M.
  full_name: Sanz, M. M.
  last_name: Sanz
- first_name: I.
  full_name: Tanarro, I.
  last_name: Tanarro
citation:
  ama: de los Arcos de Pedro MT, Domingo C, Herrero VJ, Sanz MM, Tanarro I. Diagnostics
    and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow
    Cathode N2O Discharge. <i>The Journal of Physical Chemistry A</i>. Published online
    2002:3974-3983. doi:<a href="https://doi.org/10.1021/jp993958t">10.1021/jp993958t</a>
  apa: de los Arcos de Pedro, M. T., Domingo, C., Herrero, V. J., Sanz, M. M., &#38;
    Tanarro, I. (2002). Diagnostics and Kinetic Modeling of the Ignition and the Extinction
    Transients of a Hollow Cathode N2O Discharge. <i>The Journal of Physical Chemistry
    A</i>, 3974–3983. <a href="https://doi.org/10.1021/jp993958t">https://doi.org/10.1021/jp993958t</a>
  bibtex: '@article{de los Arcos de Pedro_Domingo_Herrero_Sanz_Tanarro_2002, title={Diagnostics
    and Kinetic Modeling of the Ignition and the Extinction Transients of a Hollow
    Cathode N2O Discharge}, DOI={<a href="https://doi.org/10.1021/jp993958t">10.1021/jp993958t</a>},
    journal={The Journal of Physical Chemistry A}, author={de los Arcos de Pedro,
    Maria Teresa and Domingo, C. and Herrero, V. J. and Sanz, M. M. and Tanarro, I.},
    year={2002}, pages={3974–3983} }'
  chicago: Arcos de Pedro, Maria Teresa de los, C. Domingo, V. J. Herrero, M. M. Sanz,
    and I. Tanarro. “Diagnostics and Kinetic Modeling of the Ignition and the Extinction
    Transients of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry
    A</i>, 2002, 3974–83. <a href="https://doi.org/10.1021/jp993958t">https://doi.org/10.1021/jp993958t</a>.
  ieee: 'M. T. de los Arcos de Pedro, C. Domingo, V. J. Herrero, M. M. Sanz, and I.
    Tanarro, “Diagnostics and Kinetic Modeling of the Ignition and the Extinction
    Transients of a Hollow Cathode N2O Discharge,” <i>The Journal of Physical Chemistry
    A</i>, pp. 3974–3983, 2002, doi: <a href="https://doi.org/10.1021/jp993958t">10.1021/jp993958t</a>.'
  mla: de los Arcos de Pedro, Maria Teresa, et al. “Diagnostics and Kinetic Modeling
    of the Ignition and the Extinction Transients of a Hollow Cathode N2O Discharge.”
    <i>The Journal of Physical Chemistry A</i>, 2002, pp. 3974–83, doi:<a href="https://doi.org/10.1021/jp993958t">10.1021/jp993958t</a>.
  short: M.T. de los Arcos de Pedro, C. Domingo, V.J. Herrero, M.M. Sanz, I. Tanarro,
    The Journal of Physical Chemistry A (2002) 3974–3983.
date_created: 2021-07-07T11:49:44Z
date_updated: 2023-01-24T08:31:51Z
department:
- _id: '302'
doi: 10.1021/jp993958t
extern: '1'
language:
- iso: eng
page: 3974-3983
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: Diagnostics and Kinetic Modeling of the Ignition and the Extinction Transients
  of a Hollow Cathode N2O Discharge
type: journal_article
user_id: '54556'
year: '2002'
...
---
_id: '22626'
author:
- first_name: Maria Teresa
  full_name: de los Arcos de Pedro, Maria Teresa
  id: '54556'
  last_name: de los Arcos de Pedro
- first_name: C.
  full_name: Domingo, C.
  last_name: Domingo
- first_name: V. J.
  full_name: Herrero, V. J.
  last_name: Herrero
- first_name: M. M.
  full_name: Sanz, M. M.
  last_name: Sanz
- first_name: A.
  full_name: Schulz, A.
  last_name: Schulz
- first_name: I.
  full_name: Tanarro, I.
  last_name: Tanarro
citation:
  ama: de los Arcos de Pedro MT, Domingo C, Herrero VJ, Sanz MM, Schulz A, Tanarro
    I. Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge. <i>The
    Journal of Physical Chemistry A</i>. Published online 2002:6282-6291. doi:<a href="https://doi.org/10.1021/jp981749n">10.1021/jp981749n</a>
  apa: de los Arcos de Pedro, M. T., Domingo, C., Herrero, V. J., Sanz, M. M., Schulz,
    A., &#38; Tanarro, I. (2002). Diagnostics and Kinetic Modeling of a Hollow Cathode
    N2O Discharge. <i>The Journal of Physical Chemistry A</i>, 6282–6291. <a href="https://doi.org/10.1021/jp981749n">https://doi.org/10.1021/jp981749n</a>
  bibtex: '@article{de los Arcos de Pedro_Domingo_Herrero_Sanz_Schulz_Tanarro_2002,
    title={Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge}, DOI={<a
    href="https://doi.org/10.1021/jp981749n">10.1021/jp981749n</a>}, journal={The
    Journal of Physical Chemistry A}, author={de los Arcos de Pedro, Maria Teresa
    and Domingo, C. and Herrero, V. J. and Sanz, M. M. and Schulz, A. and Tanarro,
    I.}, year={2002}, pages={6282–6291} }'
  chicago: Arcos de Pedro, Maria Teresa de los, C. Domingo, V. J. Herrero, M. M. Sanz,
    A. Schulz, and I. Tanarro. “Diagnostics and Kinetic Modeling of a Hollow Cathode
    N2O Discharge.” <i>The Journal of Physical Chemistry A</i>, 2002, 6282–91. <a
    href="https://doi.org/10.1021/jp981749n">https://doi.org/10.1021/jp981749n</a>.
  ieee: 'M. T. de los Arcos de Pedro, C. Domingo, V. J. Herrero, M. M. Sanz, A. Schulz,
    and I. Tanarro, “Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge,”
    <i>The Journal of Physical Chemistry A</i>, pp. 6282–6291, 2002, doi: <a href="https://doi.org/10.1021/jp981749n">10.1021/jp981749n</a>.'
  mla: de los Arcos de Pedro, Maria Teresa, et al. “Diagnostics and Kinetic Modeling
    of a Hollow Cathode N2O Discharge.” <i>The Journal of Physical Chemistry A</i>,
    2002, pp. 6282–91, doi:<a href="https://doi.org/10.1021/jp981749n">10.1021/jp981749n</a>.
  short: M.T. de los Arcos de Pedro, C. Domingo, V.J. Herrero, M.M. Sanz, A. Schulz,
    I. Tanarro, The Journal of Physical Chemistry A (2002) 6282–6291.
date_created: 2021-07-07T11:50:14Z
date_updated: 2023-01-24T08:32:04Z
department:
- _id: '302'
doi: 10.1021/jp981749n
extern: '1'
language:
- iso: eng
page: 6282-6291
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: Diagnostics and Kinetic Modeling of a Hollow Cathode N2O Discharge
type: journal_article
user_id: '54556'
year: '2002'
...