---
_id: '33588'
author:
- first_name: Sara
  full_name: Rezat, Sara
  id: '58338'
  last_name: Rezat
citation:
  ama: 'Rezat S. Zur makrostrukturellen Prägung argumentierender Textprozeduren. In:
    Schicker S, Schmölzer-Eibinger S, eds. <i>ar|gu|men|tie|ren. Eine zentrale Sprachhandlung
    im Fach- und Sprachunterricht</i>. Beltz Juventa; 2021:28-47.'
  apa: Rezat, S. (2021). Zur makrostrukturellen Prägung argumentierender Textprozeduren.
    In S. Schicker &#38; S. Schmölzer-Eibinger (Eds.), <i>ar|gu|men|tie|ren. Eine
    zentrale Sprachhandlung im Fach- und Sprachunterricht</i> (pp. 28–47). Beltz Juventa.
  bibtex: '@inbook{Rezat_2021, place={Weinheim}, title={Zur makrostrukturellen Prägung
    argumentierender Textprozeduren}, booktitle={ar|gu|men|tie|ren. Eine zentrale
    Sprachhandlung im Fach- und Sprachunterricht}, publisher={Beltz Juventa}, author={Rezat,
    Sara}, editor={Schicker, Stephan and Schmölzer-Eibinger, Sabine}, year={2021},
    pages={28–47} }'
  chicago: 'Rezat, Sara. “Zur makrostrukturellen Prägung argumentierender Textprozeduren.”
    In <i>ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht</i>,
    edited by Stephan Schicker and Sabine Schmölzer-Eibinger, 28–47. Weinheim: Beltz
    Juventa, 2021.'
  ieee: 'S. Rezat, “Zur makrostrukturellen Prägung argumentierender Textprozeduren,”
    in <i>ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht</i>,
    S. Schicker and S. Schmölzer-Eibinger, Eds. Weinheim: Beltz Juventa, 2021, pp.
    28–47.'
  mla: Rezat, Sara. “Zur makrostrukturellen Prägung argumentierender Textprozeduren.”
    <i>ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht</i>,
    edited by Stephan Schicker and Sabine Schmölzer-Eibinger, Beltz Juventa, 2021,
    pp. 28–47.
  short: 'S. Rezat, in: S. Schicker, S. Schmölzer-Eibinger (Eds.), ar|gu|men|tie|ren.
    Eine zentrale Sprachhandlung im Fach- und Sprachunterricht, Beltz Juventa, Weinheim,
    2021, pp. 28–47.'
date_created: 2022-10-09T20:54:08Z
date_updated: 2022-10-09T20:56:56Z
department:
- _id: '463'
editor:
- first_name: Stephan
  full_name: Schicker, Stephan
  last_name: Schicker
- first_name: Sabine
  full_name: Schmölzer-Eibinger, Sabine
  last_name: Schmölzer-Eibinger
language:
- iso: ger
page: 28-47
place: Weinheim
publication: ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht
publisher: Beltz Juventa
status: public
title: Zur makrostrukturellen Prägung argumentierender Textprozeduren
type: book_chapter
user_id: '49063'
year: '2021'
...
---
_id: '33591'
author:
- first_name: Sara
  full_name: Rezat, Sara
  id: '58338'
  last_name: Rezat
- first_name: Cynthia
  full_name: Arnold, Cynthia
  id: '7335'
  last_name: Arnold
citation:
  ama: Rezat S, Arnold C. Digitale Desinformation und Fake News. Schülerinnen und
    Schüler erklären, warum Fake News sich so gut verbreiten. <i>Praxis Deutsch 285</i>.
    Published online 2021:38-40.
  apa: Rezat, S., &#38; Arnold, C. (2021). Digitale Desinformation und Fake News.
    Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten. <i>Praxis
    Deutsch 285</i>, 38–40.
  bibtex: '@article{Rezat_Arnold_2021, title={Digitale Desinformation und Fake News.
    Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten}, journal={Praxis
    Deutsch 285}, author={Rezat, Sara and Arnold, Cynthia}, year={2021}, pages={38–40}
    }'
  chicago: Rezat, Sara, and Cynthia Arnold. “Digitale Desinformation und Fake News.
    Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten.” <i>Praxis
    Deutsch 285</i>, 2021, 38–40.
  ieee: S. Rezat and C. Arnold, “Digitale Desinformation und Fake News. Schülerinnen
    und Schüler erklären, warum Fake News sich so gut verbreiten,” <i>Praxis Deutsch
    285</i>, pp. 38–40, 2021.
  mla: Rezat, Sara, and Cynthia Arnold. “Digitale Desinformation und Fake News. Schülerinnen
    und Schüler erklären, warum Fake News sich so gut verbreiten.” <i>Praxis Deutsch
    285</i>, 2021, pp. 38–40.
  short: S. Rezat, C. Arnold, Praxis Deutsch 285 (2021) 38–40.
date_created: 2022-10-09T20:59:52Z
date_updated: 2022-10-09T21:00:05Z
department:
- _id: '463'
language:
- iso: ger
page: 38-40
publication: Praxis Deutsch 285
status: public
title: Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum
  Fake News sich so gut verbreiten
type: journal_article
user_id: '49063'
year: '2021'
...
---
_id: '33590'
author:
- first_name: Sara
  full_name: Rezat, Sara
  id: '58338'
  last_name: Rezat
- first_name: Helmuth
  full_name: Feilke, Helmuth
  last_name: Feilke
citation:
  ama: Rezat S, Feilke H. Erklärtexte lesen und schreiben. Basisartikel. <i>Praxis
    Deutsch 285</i>. Published online 2021:4-13.
  apa: Rezat, S., &#38; Feilke, H. (2021). Erklärtexte lesen und schreiben. Basisartikel.
    <i>Praxis Deutsch 285</i>, 4–13.
  bibtex: '@article{Rezat_Feilke_2021, title={Erklärtexte lesen und schreiben. Basisartikel},
    journal={Praxis Deutsch 285}, author={Rezat, Sara and Feilke, Helmuth}, year={2021},
    pages={4–13} }'
  chicago: Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.”
    <i>Praxis Deutsch 285</i>, 2021, 4–13.
  ieee: S. Rezat and H. Feilke, “Erklärtexte lesen und schreiben. Basisartikel,” <i>Praxis
    Deutsch 285</i>, pp. 4–13, 2021.
  mla: Rezat, Sara, and Helmuth Feilke. “Erklärtexte lesen und schreiben. Basisartikel.”
    <i>Praxis Deutsch 285</i>, 2021, pp. 4–13.
  short: S. Rezat, H. Feilke, Praxis Deutsch 285 (2021) 4–13.
date_created: 2022-10-09T20:58:04Z
date_updated: 2022-10-09T20:58:10Z
department:
- _id: '463'
language:
- iso: ger
page: 4-13
publication: Praxis Deutsch 285
status: public
title: Erklärtexte lesen und schreiben. Basisartikel
type: journal_article
user_id: '49063'
year: '2021'
...
---
_id: '33643'
abstract:
- lang: eng
  text: <jats:p>The origin of strong interactions between water molecules and porous
    C<jats:sub>2</jats:sub>N surfaces is investigated by using a combination of model
    materials, volumetric physisorption measurements, solid-state NMR spectroscopy,
    and DFT calculations.</jats:p>
author:
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Ralf
  full_name: Walczak, Ralf
  last_name: Walczak
- first_name: Jan D.
  full_name: Epping, Jan D.
  last_name: Epping
- first_name: Sol
  full_name: Youk, Sol
  last_name: Youk
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Martin
  full_name: Oschatz, Martin
  last_name: Oschatz
citation:
  ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part
    of carbon – combining theory and experiment to understand the zeolite-like water
    adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials
    Chemistry A</i>. 2021;9(39):22563-22572. doi:<a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>
  apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti,
    M., Kühne, T., &#38; Oschatz, M. (2021). When water becomes an integral part of
    carbon – combining theory and experiment to understand the zeolite-like water
    adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials
    Chemistry A</i>, <i>9</i>(39), 22563–22572. <a href="https://doi.org/10.1039/d1ta05122a">https://doi.org/10.1039/d1ta05122a</a>
  bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021,
    title={When water becomes an integral part of carbon – combining theory and experiment
    to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N
    materials}, volume={9}, DOI={<a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>},
    number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
    of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping,
    Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas
    and Oschatz, Martin}, year={2021}, pages={22563–22572} }'
  chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K.
    Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes
    an Integral Part of Carbon – Combining Theory and Experiment to Understand the
    Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.”
    <i>Journal of Materials Chemistry A</i> 9, no. 39 (2021): 22563–72. <a href="https://doi.org/10.1039/d1ta05122a">https://doi.org/10.1039/d1ta05122a</a>.'
  ieee: 'J. J. Heske <i>et al.</i>, “When water becomes an integral part of carbon
    – combining theory and experiment to understand the zeolite-like water adsorption
    properties of porous C<sub>2</sub>N materials,” <i>Journal of Materials Chemistry
    A</i>, vol. 9, no. 39, pp. 22563–22572, 2021, doi: <a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>.'
  mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon
    – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption
    Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry
    A</i>, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:<a
    href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>.
  short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti,
    T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
date_created: 2022-10-10T08:08:53Z
date_updated: 2022-10-10T08:09:44Z
department:
- _id: '613'
doi: 10.1039/d1ta05122a
intvolume: '         9'
issue: '39'
keyword:
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
- General Chemistry
language:
- iso: eng
page: 22563-22572
publication: Journal of Materials Chemistry A
publication_identifier:
  issn:
  - 2050-7488
  - 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: When water becomes an integral part of carbon – combining theory and experiment
  to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N
  materials
type: journal_article
user_id: '71051'
volume: 9
year: '2021'
...
---
_id: '33645'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>Vibrational sum-frequency generation
    (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial
    systems. In the present work, we provide a simple recipe, based on a narrowband
    IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional
    vSFG spectrum of water molecules at the air–water interface. Using this technique,
    to study the time-dependent spectral evolution of hydrogen-bonded and free water
    molecules, we demonstrate that at the interface, the vibrational spectral dynamics
    of the free OH bond is faster than that of the bonded OH mode.</jats:p>
article_number: '2456'
author:
- first_name: Deepak
  full_name: Ojha, Deepak
  last_name: Ojha
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed
    from two-dimensional vibrational sum-frequency generation spectroscopy. <i>Scientific
    Reports</i>. 2021;11(1). doi:<a href="https://doi.org/10.1038/s41598-021-81635-4">10.1038/s41598-021-81635-4</a>
  apa: Ojha, D., &#38; Kühne, T. (2021). Hydrogen bond dynamics of interfacial water
    molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy.
    <i>Scientific Reports</i>, <i>11</i>(1), Article 2456. <a href="https://doi.org/10.1038/s41598-021-81635-4">https://doi.org/10.1038/s41598-021-81635-4</a>
  bibtex: '@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial
    water molecules revealed from two-dimensional vibrational sum-frequency generation
    spectroscopy}, volume={11}, DOI={<a href="https://doi.org/10.1038/s41598-021-81635-4">10.1038/s41598-021-81635-4</a>},
    number={12456}, journal={Scientific Reports}, publisher={Springer Science and
    Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }'
  chicago: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial
    Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation
    Spectroscopy.” <i>Scientific Reports</i> 11, no. 1 (2021). <a href="https://doi.org/10.1038/s41598-021-81635-4">https://doi.org/10.1038/s41598-021-81635-4</a>.
  ieee: 'D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules
    revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”
    <i>Scientific Reports</i>, vol. 11, no. 1, Art. no. 2456, 2021, doi: <a href="https://doi.org/10.1038/s41598-021-81635-4">10.1038/s41598-021-81635-4</a>.'
  mla: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water
    Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.”
    <i>Scientific Reports</i>, vol. 11, no. 1, 2456, Springer Science and Business
    Media LLC, 2021, doi:<a href="https://doi.org/10.1038/s41598-021-81635-4">10.1038/s41598-021-81635-4</a>.
  short: D. Ojha, T. Kühne, Scientific Reports 11 (2021).
date_created: 2022-10-10T08:12:00Z
date_updated: 2022-10-10T08:12:16Z
department:
- _id: '613'
doi: 10.1038/s41598-021-81635-4
intvolume: '        11'
issue: '1'
keyword:
- Multidisciplinary
language:
- iso: eng
publication: Scientific Reports
publication_identifier:
  issn:
  - 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional
  vibrational sum-frequency generation spectroscopy
type: journal_article
user_id: '71051'
volume: 11
year: '2021'
...
---
_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: '33649'
article_number: '2000269'
author:
- first_name: Jan
  full_name: Kessler, Jan
  id: '65425'
  last_name: Kessler
  orcid: 0000-0002-8705-6992
- first_name: Francesco
  full_name: Calcavecchia, Francesco
  last_name: Calcavecchia
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave
    Functions for Quantum Monte Carlo. <i>Advanced Theory and Simulations</i>. 2021;4(4).
    doi:<a href="https://doi.org/10.1002/adts.202000269">10.1002/adts.202000269</a>
  apa: Kessler, J., Calcavecchia, F., &#38; Kühne, T. (2021). Artificial Neural Networks
    as Trial Wave Functions for Quantum Monte Carlo. <i>Advanced Theory and Simulations</i>,
    <i>4</i>(4), Article 2000269. <a href="https://doi.org/10.1002/adts.202000269">https://doi.org/10.1002/adts.202000269</a>
  bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks
    as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={<a href="https://doi.org/10.1002/adts.202000269">10.1002/adts.202000269</a>},
    number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley},
    author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021}
    }'
  chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural
    Networks as Trial Wave Functions for Quantum Monte Carlo.” <i>Advanced Theory
    and Simulations</i> 4, no. 4 (2021). <a href="https://doi.org/10.1002/adts.202000269">https://doi.org/10.1002/adts.202000269</a>.
  ieee: 'J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as
    Trial Wave Functions for Quantum Monte Carlo,” <i>Advanced Theory and Simulations</i>,
    vol. 4, no. 4, Art. no. 2000269, 2021, doi: <a href="https://doi.org/10.1002/adts.202000269">10.1002/adts.202000269</a>.'
  mla: Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for
    Quantum Monte Carlo.” <i>Advanced Theory and Simulations</i>, vol. 4, no. 4, 2000269,
    Wiley, 2021, doi:<a href="https://doi.org/10.1002/adts.202000269">10.1002/adts.202000269</a>.
  short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4
    (2021).
date_created: 2022-10-10T08:15:23Z
date_updated: 2022-10-10T08:15:37Z
department:
- _id: '613'
doi: 10.1002/adts.202000269
intvolume: '         4'
issue: '4'
keyword:
- Multidisciplinary
- Modeling and Simulation
- Numerical Analysis
- Statistics and Probability
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
  issn:
  - 2513-0390
  - 2513-0390
publication_status: published
publisher: Wiley
status: public
title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
type: journal_article
user_id: '71051'
volume: 4
year: '2021'
...
---
_id: '33648'
article_number: '074107'
author:
- first_name: Alireza
  full_name: Ghasemi, Alireza
  id: '77282'
  last_name: Ghasemi
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional
    of non-interacting fermions. <i>The Journal of Chemical Physics</i>. 2021;154(7).
    doi:<a href="https://doi.org/10.1063/5.0037319">10.1063/5.0037319</a>
  apa: Ghasemi, A., &#38; Kühne, T. (2021). Artificial neural networks for the kinetic
    energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>,
    <i>154</i>(7), Article 074107. <a href="https://doi.org/10.1063/5.0037319">https://doi.org/10.1063/5.0037319</a>
  bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
    kinetic energy functional of non-interacting fermions}, volume={154}, DOI={<a
    href="https://doi.org/10.1063/5.0037319">10.1063/5.0037319</a>}, number={7074107},
    journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi,
    Alireza and Kühne, Thomas}, year={2021} }'
  chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the
    Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical
    Physics</i> 154, no. 7 (2021). <a href="https://doi.org/10.1063/5.0037319">https://doi.org/10.1063/5.0037319</a>.
  ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy
    functional of non-interacting fermions,” <i>The Journal of Chemical Physics</i>,
    vol. 154, no. 7, Art. no. 074107, 2021, doi: <a href="https://doi.org/10.1063/5.0037319">10.1063/5.0037319</a>.'
  mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic
    Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i>,
    vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:<a href="https://doi.org/10.1063/5.0037319">10.1063/5.0037319</a>.
  short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
date_created: 2022-10-10T08:14:44Z
date_updated: 2022-10-10T08:14:57Z
department:
- _id: '613'
doi: 10.1063/5.0037319
intvolume: '       154'
issue: '7'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
  fermions
type: journal_article
user_id: '71051'
volume: 154
year: '2021'
...
---
_id: '33655'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>Dual-ion batteries
    are considered to be an emerging viable energy storage technology owing to their
    safety, high power capability, low cost, and scalability. Intercalation of anions
    into a graphite positive electrode provides high operating voltage and improved
    energy density to such dual-ion batteries. In this work, we have performed a combinatorial
    study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
    (PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n
    \                    <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"
    overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow
    />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n
    \                          </mml:mrow>\r\n                           <mml:mrow>\r\n
    \                             <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n
    \                       </mml:msubsup>\r\n                     </mml:math>\r\n
    \                    <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\"
    xlink:href=\"mrxac1965ieqn1.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>),
    perchlorate (ClO<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA
    ${}_{4}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"
    overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow
    />\r\n                           <mml:mrow>\r\n                              <mml:mn>4</mml:mn>\r\n
    \                          </mml:mrow>\r\n                           <mml:mrow>\r\n
    \                             <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n
    \                       </mml:msubsup>\r\n                     </mml:math>\r\n
    \                    <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\"
    xlink:href=\"mrxac1965ieqn2.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>),
    bis(fluorosulfonyl)imide (FSI<jats:sup>−</jats:sup>), and bis(trifluoromethanesulfonyl)imide
    (TFSI<jats:sup>−</jats:sup>), via first-principles calculations. The structural
    properties and energetics of the intercalation compounds are compared based on
    different sizes, geometries, and the physical and chemical properties of the intercalated
    anions. The staging mechanism of anion intercalation into graphite and the specific
    capacities, and voltage profiles of the intercalated compounds are investigated.
    A comparison regarding battery electrochemistry is also done with available experimental
    observations. Our calculated intercalation energies and voltage profiles show
    that the initial anion intercalation into graphite is less favorable than subsequent
    ones for all the anions considered in this study. Although the effect of the size
    of anions in a graphite cathode on various properties of the intercalated compounds
    is not as significant as the size of cations in a graphite anode, some distinction
    between the studied anions can still be made. Among the studied anions, the intercalation
    compounds based on PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA
    ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"
    overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow
    />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n
    \                          </mml:mrow>\r\n                           <mml:mrow>\r\n
    \                             <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n
    \                       </mml:msubsup>\r\n                     </mml:math>\r\n
    \                    <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\"
    xlink:href=\"mrxac1965ieqn3.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>
    are the most stable ones. These PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA
    ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"
    overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow
    />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n
    \                          </mml:mrow>\r\n                           <mml:mrow>\r\n
    \                             <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n
    \                       </mml:msubsup>\r\n                     </mml:math>\r\n
    \                    <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\"
    xlink:href=\"mrxac1965ieqn4.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>
    anions cause relatively small structural deformations of the graphite and have
    the highest oxidative ability, highest onset voltage, and highest diffusion barrier
    along the graphene sheets. The overall small diffusion barriers of the anions
    within graphite explain the high rate capability of dual-ion batteries.</jats:p>"
article_number: '085502'
author:
- first_name: Manjusha
  full_name: Chugh, Manjusha
  id: '71511'
  last_name: Chugh
- first_name: Mitisha
  full_name: Jain, Mitisha
  last_name: Jain
- first_name: Gang
  full_name: Wang, Gang
  last_name: Wang
- first_name: Ali Shaygan
  full_name: Nia, Ali Shaygan
  last_name: Nia
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
    of electrochemical anion intercalation into graphite. <i>Materials Research Express</i>.
    2021;8(8). doi:<a href="https://doi.org/10.1088/2053-1591/ac1965">10.1088/2053-1591/ac1965</a>
  apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &#38; Kühne, T.
    (2021). A combinatorial study of electrochemical anion intercalation into graphite.
    <i>Materials Research Express</i>, <i>8</i>(8), Article 085502. <a href="https://doi.org/10.1088/2053-1591/ac1965">https://doi.org/10.1088/2053-1591/ac1965</a>
  bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
    study of electrochemical anion intercalation into graphite}, volume={8}, DOI={<a
    href="https://doi.org/10.1088/2053-1591/ac1965">10.1088/2053-1591/ac1965</a>},
    number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
    author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
    and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
  chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
    and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
    into Graphite.” <i>Materials Research Express</i> 8, no. 8 (2021). <a href="https://doi.org/10.1088/2053-1591/ac1965">https://doi.org/10.1088/2053-1591/ac1965</a>.
  ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
    study of electrochemical anion intercalation into graphite,” <i>Materials Research
    Express</i>, vol. 8, no. 8, Art. no. 085502, 2021, doi: <a href="https://doi.org/10.1088/2053-1591/ac1965">10.1088/2053-1591/ac1965</a>.'
  mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
    into Graphite.” <i>Materials Research Express</i>, vol. 8, no. 8, 085502, IOP
    Publishing, 2021, doi:<a href="https://doi.org/10.1088/2053-1591/ac1965">10.1088/2053-1591/ac1965</a>.
  short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
    Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: '         8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
  issn:
  - 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_id: '33658'
abstract:
- lang: eng
  text: <jats:p>We demonstrate how to fully ascribe Raman peaks simulated using ab
    initio molecular dynamics to specific vibrations in the structure at finite temperatures
    by means of Wannier functions. Here, we adopt our newly introduced method for
    the simulation of the Raman spectra in which the total polarizability of the system
    is expressed as a sum over Wannier polarizabilities. The assignment is then based
    on the calculation of partial Raman activities arising from self- and/or cross-correlations
    between different types of Wannier functions in the system. Different types of
    Wannier functions can be distinguished based on their spatial spread. To demonstrate
    the predictive power of this approach, we applied it to the case of a cyclohexane
    molecule in the gas phase and were able to fully assign the simulated Raman peaks.</jats:p>
article_number: '1212'
author:
- first_name: Pouya
  full_name: Partovi-Azar, Pouya
  last_name: Partovi-Azar
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite
    Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule
    in Gas Phase. <i>Micromachines</i>. 2021;12(10). doi:<a href="https://doi.org/10.3390/mi12101212">10.3390/mi12101212</a>'
  apa: 'Partovi-Azar, P., &#38; Kühne, T. (2021). Full Assignment of Ab-Initio Raman
    Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
    Cyclohexane Molecule in Gas Phase. <i>Micromachines</i>, <i>12</i>(10), Article
    1212. <a href="https://doi.org/10.3390/mi12101212">https://doi.org/10.3390/mi12101212</a>'
  bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman
    Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
    Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={<a href="https://doi.org/10.3390/mi12101212">10.3390/mi12101212</a>},
    number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar,
    Pouya and Kühne, Thomas}, year={2021} }'
  chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
    Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
    Cyclohexane Molecule in Gas Phase.” <i>Micromachines</i> 12, no. 10 (2021). <a
    href="https://doi.org/10.3390/mi12101212">https://doi.org/10.3390/mi12101212</a>.'
  ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra
    at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane
    Molecule in Gas Phase,” <i>Micromachines</i>, vol. 12, no. 10, Art. no. 1212,
    2021, doi: <a href="https://doi.org/10.3390/mi12101212">10.3390/mi12101212</a>.'
  mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
    Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
    Cyclohexane Molecule in Gas Phase.” <i>Micromachines</i>, vol. 12, no. 10, 1212,
    MDPI AG, 2021, doi:<a href="https://doi.org/10.3390/mi12101212">10.3390/mi12101212</a>.'
  short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
date_created: 2022-10-10T08:24:47Z
date_updated: 2022-10-10T08:24:57Z
department:
- _id: '613'
doi: 10.3390/mi12101212
intvolume: '        12'
issue: '10'
keyword:
- Electrical and Electronic Engineering
- Mechanical Engineering
- Control and Systems Engineering
language:
- iso: eng
publication: Micromachines
publication_identifier:
  issn:
  - 2072-666X
publication_status: published
publisher: MDPI AG
status: public
title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier
  Polarizabilities: Application to Cyclohexane Molecule in Gas Phase'
type: journal_article
user_id: '71051'
volume: 12
year: '2021'
...
---
_id: '33651'
author:
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Ivo F.
  full_name: Teixeira, Ivo F.
  last_name: Teixeira
- first_name: Aakash
  full_name: Naik, Aakash
  last_name: Naik
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Daniel
  full_name: Cruz, Daniel
  last_name: Cruz
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Aleksandr
  full_name: Savateev, Aleksandr
  last_name: Savateev
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction
    Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
    <i>The Journal of Physical Chemistry C</i>. 2021;125(25):13749-13758. doi:<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>
  apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti,
    M., Savateev, A., &#38; Kühne, T. (2021). Photocatalytic Water Splitting Reaction
    Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
    <i>The Journal of Physical Chemistry C</i>, <i>125</i>(25), 13749–13758. <a href="https://doi.org/10.1021/acs.jpcc.1c03947">https://doi.org/10.1021/acs.jpcc.1c03947</a>
  bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021,
    title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts
    of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>},
    number={25}, journal={The Journal of Physical Chemistry C}, publisher={American
    Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik,
    Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev,
    Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }'
  chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske,
    Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic
    Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine
    Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i> 125, no. 25 (2021):
    13749–58. <a href="https://doi.org/10.1021/acs.jpcc.1c03947">https://doi.org/10.1021/acs.jpcc.1c03947</a>.'
  ieee: 'S. K. Sahoo <i>et al.</i>, “Photocatalytic Water Splitting Reaction Catalyzed
    by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” <i>The
    Journal of Physical Chemistry C</i>, vol. 125, no. 25, pp. 13749–13758, 2021,
    doi: <a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>.'
  mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed
    by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The
    Journal of Physical Chemistry C</i>, vol. 125, no. 25, American Chemical Society
    (ACS), 2021, pp. 13749–58, doi:<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>.
  short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A.
    Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
date_created: 2022-10-10T08:17:26Z
date_updated: 2022-10-10T08:18:22Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.1c03947
intvolume: '       125'
issue: '25'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 13749-13758
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of
  Potassium Poly(heptazine imide) 2D Materials
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '33657'
article_number: '110567'
author:
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Hossein
  full_name: Tahmasbi, Hossein
  last_name: Tahmasbi
- first_name: Sai Ram
  full_name: Kuchana, Sai Ram
  last_name: Kuchana
- first_name: Alireza
  full_name: Ghasemi, Alireza
  id: '77282'
  last_name: Ghasemi
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach
    for developing neural network interatomic potentials with FLAME. <i>Computational
    Materials Science</i>. 2021;197. doi:<a href="https://doi.org/10.1016/j.commatsci.2021.110567">10.1016/j.commatsci.2021.110567</a>
  apa: Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., &#38; Kühne, T.
    (2021). An automated approach for developing neural network interatomic potentials
    with FLAME. <i>Computational Materials Science</i>, <i>197</i>, Article 110567.
    <a href="https://doi.org/10.1016/j.commatsci.2021.110567">https://doi.org/10.1016/j.commatsci.2021.110567</a>
  bibtex: '@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated
    approach for developing neural network interatomic potentials with FLAME}, volume={197},
    DOI={<a href="https://doi.org/10.1016/j.commatsci.2021.110567">10.1016/j.commatsci.2021.110567</a>},
    number={110567}, journal={Computational Materials Science}, publisher={Elsevier
    BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and
    Ghasemi, Alireza and Kühne, Thomas}, year={2021} }'
  chicago: Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi,
    and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic
    Potentials with FLAME.” <i>Computational Materials Science</i> 197 (2021). <a
    href="https://doi.org/10.1016/j.commatsci.2021.110567">https://doi.org/10.1016/j.commatsci.2021.110567</a>.
  ieee: 'H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An
    automated approach for developing neural network interatomic potentials with FLAME,”
    <i>Computational Materials Science</i>, vol. 197, Art. no. 110567, 2021, doi:
    <a href="https://doi.org/10.1016/j.commatsci.2021.110567">10.1016/j.commatsci.2021.110567</a>.'
  mla: Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network
    Interatomic Potentials with FLAME.” <i>Computational Materials Science</i>, vol.
    197, 110567, Elsevier BV, 2021, doi:<a href="https://doi.org/10.1016/j.commatsci.2021.110567">10.1016/j.commatsci.2021.110567</a>.
  short: H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational
    Materials Science 197 (2021).
date_created: 2022-10-10T08:23:50Z
date_updated: 2022-10-10T08:24:13Z
department:
- _id: '613'
doi: 10.1016/j.commatsci.2021.110567
intvolume: '       197'
keyword:
- Computational Mathematics
- General Physics and Astronomy
- Mechanics of Materials
- General Materials Science
- General Chemistry
- General Computer Science
language:
- iso: eng
publication: Computational Materials Science
publication_identifier:
  issn:
  - 0927-0256
publication_status: published
publisher: Elsevier BV
status: public
title: An automated approach for developing neural network interatomic potentials
  with FLAME
type: journal_article
user_id: '71051'
volume: 197
year: '2021'
...
---
_id: '33654'
author:
- first_name: Vasileios
  full_name: Balos, Vasileios
  last_name: Balos
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Martin
  full_name: Wolf, Martin
  last_name: Wolf
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Roland
  full_name: Netz, Roland
  last_name: Netz
- first_name: Douwe Jan
  full_name: Bonthuis, Douwe Jan
  last_name: Bonthuis
- first_name: Naveen
  full_name: Kaliannan, Naveen
  last_name: Kaliannan
- first_name: Philip
  full_name: Loche, Philip
  last_name: Loche
- first_name: Tobias
  full_name: Kampfrath, Tobias
  last_name: Kampfrath
- first_name: Mohsen
  full_name: Sajadi, Mohsen
  last_name: Sajadi
citation:
  ama: 'Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute
    energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov
    AN, eds. <i>Terahertz Emitters, Receivers, and Applications XII</i>. SPIE; 2021.
    doi:<a href="https://doi.org/10.1117/12.2594143">10.1117/12.2594143</a>'
  apa: Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan,
    N., Loche, P., Kampfrath, T., &#38; Sajadi, M. (2021). Ultrafast solvent-to-solvent
    and solvent-to-solute energy transfer driven by single-cycle THz electric fields.
    In M. Razeghi &#38; A. N. Baranov (Eds.), <i>Terahertz Emitters, Receivers, and
    Applications XII</i>. SPIE. <a href="https://doi.org/10.1117/12.2594143">https://doi.org/10.1117/12.2594143</a>
  bibtex: '@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021,
    title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven
    by single-cycle THz electric fields}, DOI={<a href="https://doi.org/10.1117/12.2594143">10.1117/12.2594143</a>},
    booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE},
    author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas
    and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip
    and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov,
    Alexei N.}, year={2021} }'
  chicago: Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz,
    Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen
    Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven
    by Single-Cycle THz Electric Fields.” In <i>Terahertz Emitters, Receivers, and
    Applications XII</i>, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021.
    <a href="https://doi.org/10.1117/12.2594143">https://doi.org/10.1117/12.2594143</a>.
  ieee: 'V. Balos <i>et al.</i>, “Ultrafast solvent-to-solvent and solvent-to-solute
    energy transfer driven by single-cycle THz electric fields,” in <i>Terahertz Emitters,
    Receivers, and Applications XII</i>, 2021, doi: <a href="https://doi.org/10.1117/12.2594143">10.1117/12.2594143</a>.'
  mla: Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute
    Energy Transfer Driven by Single-Cycle THz Electric Fields.” <i>Terahertz Emitters,
    Receivers, and Applications XII</i>, edited by Manijeh Razeghi and Alexei N. Baranov,
    SPIE, 2021, doi:<a href="https://doi.org/10.1117/12.2594143">10.1117/12.2594143</a>.
  short: 'V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan,
    P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz
    Emitters, Receivers, and Applications XII, SPIE, 2021.'
date_created: 2022-10-10T08:21:46Z
date_updated: 2022-10-10T08:22:17Z
department:
- _id: '613'
doi: 10.1117/12.2594143
editor:
- first_name: Manijeh
  full_name: Razeghi, Manijeh
  last_name: Razeghi
- first_name: Alexei N.
  full_name: Baranov, Alexei N.
  last_name: Baranov
language:
- iso: eng
publication: Terahertz Emitters, Receivers, and Applications XII
publication_status: published
publisher: SPIE
status: public
title: Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by
  single-cycle THz electric fields
type: conference
user_id: '71051'
year: '2021'
...
---
_id: '33656'
author:
- first_name: Mengying
  full_name: Wang, Mengying
  last_name: Wang
- first_name: Ahmad
  full_name: Ranjbar, Ahmad
  last_name: Ranjbar
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Rodion V.
  full_name: Belosludov, Rodion V.
  last_name: Belosludov
- first_name: Yoshiyuki
  full_name: Kawazoe, Yoshiyuki
  last_name: Kawazoe
- first_name: Yunye
  full_name: Liang, Yunye
  last_name: Liang
citation:
  ama: 'Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical
    investigation of topological phase modulation in carbide MXenes: Role of image
    potential states. <i>Carbon</i>. 2021;181:370-378. doi:<a href="https://doi.org/10.1016/j.carbon.2021.05.026">10.1016/j.carbon.2021.05.026</a>'
  apa: 'Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., &#38; Liang,
    Y. (2021). A theoretical investigation of topological phase modulation in carbide
    MXenes: Role of image potential states. <i>Carbon</i>, <i>181</i>, 370–378. <a
    href="https://doi.org/10.1016/j.carbon.2021.05.026">https://doi.org/10.1016/j.carbon.2021.05.026</a>'
  bibtex: '@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical
    investigation of topological phase modulation in carbide MXenes: Role of image
    potential states}, volume={181}, DOI={<a href="https://doi.org/10.1016/j.carbon.2021.05.026">10.1016/j.carbon.2021.05.026</a>},
    journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar,
    Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang,
    Yunye}, year={2021}, pages={370–378} }'
  chicago: 'Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki
    Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation
    in Carbide MXenes: Role of Image Potential States.” <i>Carbon</i> 181 (2021):
    370–78. <a href="https://doi.org/10.1016/j.carbon.2021.05.026">https://doi.org/10.1016/j.carbon.2021.05.026</a>.'
  ieee: 'M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang,
    “A theoretical investigation of topological phase modulation in carbide MXenes:
    Role of image potential states,” <i>Carbon</i>, vol. 181, pp. 370–378, 2021, doi:
    <a href="https://doi.org/10.1016/j.carbon.2021.05.026">10.1016/j.carbon.2021.05.026</a>.'
  mla: 'Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation
    in Carbide MXenes: Role of Image Potential States.” <i>Carbon</i>, vol. 181, Elsevier
    BV, 2021, pp. 370–78, doi:<a href="https://doi.org/10.1016/j.carbon.2021.05.026">10.1016/j.carbon.2021.05.026</a>.'
  short: M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon
    181 (2021) 370–378.
date_created: 2022-10-10T08:23:22Z
date_updated: 2022-10-10T08:23:35Z
department:
- _id: '613'
doi: 10.1016/j.carbon.2021.05.026
intvolume: '       181'
keyword:
- General Chemistry
- General Materials Science
language:
- iso: eng
page: 370-378
publication: Carbon
publication_identifier:
  issn:
  - 0008-6223
publication_status: published
publisher: Elsevier BV
status: public
title: 'A theoretical investigation of topological phase modulation in carbide MXenes:
  Role of image potential states'
type: journal_article
user_id: '71051'
volume: 181
year: '2021'
...
---
_id: '33659'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>We performed
    a virtual materials screening to identify promising topological materials for
    photocatalytic water splitting under visible light irradiation. Topological compounds
    were screened based on band gap, band edge energy, and thermodynamics stability
    criteria. In addition, topological types for our final candidates were computed
    based on electronic structures calculated usingthe hybrid density functional theory
    including exact Hartree–Fock exchange. Our final list contains materials which
    have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable
    for water oxidation and reduction. However, the topological types of these compounds
    calculated with the hybrid functional differ from those reported previously. To
    that end, we discuss the importance of computational methods for the calculation
    of atomic and electronic structures in materials screening processes.</jats:p>"
article_number: '015001'
author:
- first_name: Ahmad
  full_name: Ranjbar, Ahmad
  last_name: Ranjbar
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: 'Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts
    for water splitting by visible light. <i>Journal of Physics: Materials</i>. 2021;5(1).
    doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>'
  apa: 'Ranjbar, A., Mirhosseini, H., &#38; Kühne, T. (2021). On topological materials
    as photocatalysts for water splitting by visible light. <i>Journal of Physics:
    Materials</i>, <i>5</i>(1), Article 015001. <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>'
  bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials
    as photocatalysts for water splitting by visible light}, volume={5}, DOI={<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>},
    number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
    author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}
    }'
  chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological
    Materials as Photocatalysts for Water Splitting by Visible Light.” <i>Journal
    of Physics: Materials</i> 5, no. 1 (2021). <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>.'
  ieee: 'A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts
    for water splitting by visible light,” <i>Journal of Physics: Materials</i>, vol.
    5, no. 1, Art. no. 015001, 2021, doi: <a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water
    Splitting by Visible Light.” <i>Journal of Physics: Materials</i>, vol. 5, no.
    1, 015001, IOP Publishing, 2021, doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  short: 'A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).'
date_created: 2022-10-10T08:25:19Z
date_updated: 2022-10-10T08:25:30Z
department:
- _id: '613'
doi: 10.1088/2515-7639/ac363d
intvolume: '         5'
issue: '1'
keyword:
- Condensed Matter Physics
- General Materials Science
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
publication: 'Journal of Physics: Materials'
publication_identifier:
  issn:
  - 2515-7639
publication_status: published
publisher: IOP Publishing
status: public
title: On topological materials as photocatalysts for water splitting by visible light
type: journal_article
user_id: '71051'
volume: 5
year: '2021'
...
---
_id: '33681'
article_number: '120965'
author:
- first_name: Marcos A.R.
  full_name: da Silva, Marcos A.R.
  last_name: da Silva
- first_name: Ingrid F.
  full_name: Silva, Ingrid F.
  last_name: Silva
- first_name: Qi
  full_name: Xue, Qi
  last_name: Xue
- first_name: Benedict T.W.
  full_name: Lo, Benedict T.W.
  last_name: Lo
- first_name: Nadezda V.
  full_name: Tarakina, Nadezda V.
  last_name: Tarakina
- first_name: Barbara N.
  full_name: Nunes, Barbara N.
  last_name: Nunes
- first_name: Peter
  full_name: Adler, Peter
  last_name: Adler
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Detlef W.
  full_name: Bahnemann, Detlef W.
  last_name: Bahnemann
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
- first_name: Aleksandr
  full_name: Savateev, Aleksandr
  last_name: Savateev
- first_name: Caue
  full_name: Ribeiro, Caue
  last_name: Ribeiro
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Ivo F.
  full_name: Teixeira, Ivo F.
  last_name: Teixeira
citation:
  ama: 'da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported
    by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst.
    <i>Applied Catalysis B: Environmental</i>. 2021;304. doi:<a href="https://doi.org/10.1016/j.apcatb.2021.120965">10.1016/j.apcatb.2021.120965</a>'
  apa: 'da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V.,
    Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev,
    A., Ribeiro, C., Kühne, T., Antonietti, M., &#38; Teixeira, I. F. (2021). Sustainable
    oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous
    single-atom photocatalyst. <i>Applied Catalysis B: Environmental</i>, <i>304</i>,
    Article 120965. <a href="https://doi.org/10.1016/j.apcatb.2021.120965">https://doi.org/10.1016/j.apcatb.2021.120965</a>'
  bibtex: '@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et
    al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine
    imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={<a href="https://doi.org/10.1016/j.apcatb.2021.120965">10.1016/j.apcatb.2021.120965</a>},
    number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier
    BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict
    T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo,
    Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021}
    }'
  chicago: 'Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda
    V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis
    Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”
    <i>Applied Catalysis B: Environmental</i> 304 (2021). <a href="https://doi.org/10.1016/j.apcatb.2021.120965">https://doi.org/10.1016/j.apcatb.2021.120965</a>.'
  ieee: 'M. A. R. da Silva <i>et al.</i>, “Sustainable oxidation catalysis supported
    by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,”
    <i>Applied Catalysis B: Environmental</i>, vol. 304, Art. no. 120965, 2021, doi:
    <a href="https://doi.org/10.1016/j.apcatb.2021.120965">10.1016/j.apcatb.2021.120965</a>.'
  mla: 'da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported
    by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”
    <i>Applied Catalysis B: Environmental</i>, vol. 304, 120965, Elsevier BV, 2021,
    doi:<a href="https://doi.org/10.1016/j.apcatb.2021.120965">10.1016/j.apcatb.2021.120965</a>.'
  short: 'M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes,
    P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro,
    T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304
    (2021).'
date_created: 2022-10-11T08:14:22Z
date_updated: 2022-10-11T08:14:47Z
department:
- _id: '613'
doi: 10.1016/j.apcatb.2021.120965
intvolume: '       304'
keyword:
- Process Chemistry and Technology
- General Environmental Science
- Catalysis
language:
- iso: eng
publication: 'Applied Catalysis B: Environmental'
publication_identifier:
  issn:
  - 0926-3373
publication_status: published
publisher: Elsevier BV
status: public
title: 'Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide)
  as a heterogeneous single-atom photocatalyst'
type: journal_article
user_id: '71051'
volume: 304
year: '2021'
...
---
_id: '33675'
abstract:
- lang: eng
  text: <jats:p>The influence of different polymer side chains on the vapor phase
    infiltration with TMA is investigated and supported by DFT-calculations.</jats:p>
author:
- first_name: Lukas
  full_name: Mai, Lukas
  last_name: Mai
- first_name: Dina
  full_name: Maniar, Dina
  last_name: Maniar
- first_name: Frederik
  full_name: Zysk, Frederik
  id: '14757'
  last_name: Zysk
- first_name: Judith
  full_name: Schöbel, Judith
  last_name: Schöbel
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Katja
  full_name: Loos, Katja
  last_name: Loos
- first_name: Anjana
  full_name: Devi, Anjana
  last_name: Devi
citation:
  ama: Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in
    polymers on the vapor phase infiltration with trimethyl aluminum. <i>Dalton Transactions</i>.
    2021;51(4):1384-1394. doi:<a href="https://doi.org/10.1039/d1dt03753f">10.1039/d1dt03753f</a>
  apa: Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., &#38; Devi,
    A. (2021). Influence of different ester side groups in polymers on the vapor phase
    infiltration with trimethyl aluminum. <i>Dalton Transactions</i>, <i>51</i>(4),
    1384–1394. <a href="https://doi.org/10.1039/d1dt03753f">https://doi.org/10.1039/d1dt03753f</a>
  bibtex: '@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence
    of different ester side groups in polymers on the vapor phase infiltration with
    trimethyl aluminum}, volume={51}, DOI={<a href="https://doi.org/10.1039/d1dt03753f">10.1039/d1dt03753f</a>},
    number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry
    (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith
    and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394}
    }'
  chicago: 'Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne,
    Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers
    on the Vapor Phase Infiltration with Trimethyl Aluminum.” <i>Dalton Transactions</i>
    51, no. 4 (2021): 1384–94. <a href="https://doi.org/10.1039/d1dt03753f">https://doi.org/10.1039/d1dt03753f</a>.'
  ieee: 'L. Mai <i>et al.</i>, “Influence of different ester side groups in polymers
    on the vapor phase infiltration with trimethyl aluminum,” <i>Dalton Transactions</i>,
    vol. 51, no. 4, pp. 1384–1394, 2021, doi: <a href="https://doi.org/10.1039/d1dt03753f">10.1039/d1dt03753f</a>.'
  mla: Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on
    the Vapor Phase Infiltration with Trimethyl Aluminum.” <i>Dalton Transactions</i>,
    vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:<a href="https://doi.org/10.1039/d1dt03753f">10.1039/d1dt03753f</a>.
  short: L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton
    Transactions 51 (2021) 1384–1394.
date_created: 2022-10-11T08:08:11Z
date_updated: 2022-10-11T08:08:35Z
department:
- _id: '613'
doi: 10.1039/d1dt03753f
intvolume: '        51'
issue: '4'
keyword:
- Inorganic Chemistry
language:
- iso: eng
page: 1384-1394
publication: Dalton Transactions
publication_identifier:
  issn:
  - 1477-9226
  - 1477-9234
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Influence of different ester side groups in polymers on the vapor phase infiltration
  with trimethyl aluminum
type: journal_article
user_id: '71051'
volume: 51
year: '2021'
...
---
_id: '27058'
author:
- first_name: Carsten
  full_name: Wiecher, Carsten
  last_name: Wiecher
- first_name: Jannik
  full_name: Fischbach, Jannik
  last_name: Fischbach
- first_name: Joel
  full_name: Greenyer, Joel
  last_name: Greenyer
- first_name: Andreas
  full_name: Vogelsang, Andreas
  last_name: Vogelsang
- first_name: Carsten
  full_name: Wolff, Carsten
  last_name: Wolff
- first_name: Roman
  full_name: Dumitrescu, Roman
  id: '16190'
  last_name: Dumitrescu
citation:
  ama: 'Wiecher C, Fischbach J, Greenyer J, Vogelsang A, Wolff C, Dumitrescu R. Integrated
    and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal.
    <i>arXiv preprint</i>. 2021.'
  apa: 'Wiecher, C., Fischbach, J., Greenyer, J., Vogelsang, A., Wolff, C., &#38;
    Dumitrescu, R. (2021). Integrated and Iterative Requirements Analysis and Test
    Specification: A Case Study at Kostal. <i>ArXiv Preprint</i>.'
  bibtex: '@article{Wiecher_Fischbach_Greenyer_Vogelsang_Wolff_Dumitrescu_2021, title={Integrated
    and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal},
    journal={arXiv preprint}, author={Wiecher, Carsten and Fischbach, Jannik and Greenyer,
    Joel and Vogelsang, Andreas and Wolff, Carsten and Dumitrescu, Roman}, year={2021}
    }'
  chicago: 'Wiecher, Carsten, Jannik Fischbach, Joel Greenyer, Andreas Vogelsang,
    Carsten Wolff, and Roman Dumitrescu. “Integrated and Iterative Requirements Analysis
    and Test Specification: A Case Study at Kostal.” <i>ArXiv Preprint</i>, 2021.'
  ieee: 'C. Wiecher, J. Fischbach, J. Greenyer, A. Vogelsang, C. Wolff, and R. Dumitrescu,
    “Integrated and Iterative Requirements Analysis and Test Specification: A Case
    Study at Kostal,” <i>arXiv preprint</i>, 2021.'
  mla: 'Wiecher, Carsten, et al. “Integrated and Iterative Requirements Analysis and
    Test Specification: A Case Study at Kostal.” <i>ArXiv Preprint</i>, 2021.'
  short: C. Wiecher, J. Fischbach, J. Greenyer, A. Vogelsang, C. Wolff, R. Dumitrescu,
    ArXiv Preprint (2021).
date_created: 2021-11-02T14:54:31Z
date_updated: 2022-10-13T11:01:39Z
department:
- _id: '563'
language:
- iso: eng
publication: arXiv preprint
publication_date: 2021-07-12
publication_status: published
status: public
title: 'Integrated and Iterative Requirements Analysis and Test Specification: A Case
  Study at Kostal'
type: newspaper_article
user_id: '15782'
year: '2021'
...
---
_id: '29292'
author:
- first_name: Robert
  full_name: Feldhans, Robert
  last_name: Feldhans
- first_name: Adrian
  full_name: Wilke, Adrian
  id: '9101'
  last_name: Wilke
  orcid: 0000-0002-6575-807X
- first_name: Stefan
  full_name: Heindorf, Stefan
  id: '11871'
  last_name: Heindorf
  orcid: 0000-0002-4525-6865
- first_name: Mohammad Hossein
  full_name: Shaker, Mohammad Hossein
  last_name: Shaker
- first_name: Barbara
  full_name: Hammer, Barbara
  last_name: Hammer
- first_name: Axel-Cyrille
  full_name: Ngonga Ngomo, Axel-Cyrille
  id: '65716'
  last_name: Ngonga Ngomo
- first_name: Eyke
  full_name: Hüllermeier, Eyke
  id: '48129'
  last_name: Hüllermeier
citation:
  ama: 'Feldhans R, Wilke A, Heindorf S, et al. Drift Detection in Text Data with
    Document Embeddings. In: <i>Intelligent Data Engineering and Automated Learning
    – IDEAL 2021</i>. Springer International Publishing; 2021. doi:<a href="https://doi.org/10.1007/978-3-030-91608-4_11">10.1007/978-3-030-91608-4_11</a>'
  apa: Feldhans, R., Wilke, A., Heindorf, S., Shaker, M. H., Hammer, B., Ngonga Ngomo,
    A.-C., &#38; Hüllermeier, E. (2021). Drift Detection in Text Data with Document
    Embeddings. In <i>Intelligent Data Engineering and Automated Learning – IDEAL
    2021</i>. Springer International Publishing. <a href="https://doi.org/10.1007/978-3-030-91608-4_11">https://doi.org/10.1007/978-3-030-91608-4_11</a>
  bibtex: '@inbook{Feldhans_Wilke_Heindorf_Shaker_Hammer_Ngonga Ngomo_Hüllermeier_2021,
    place={Cham}, title={Drift Detection in Text Data with Document Embeddings}, DOI={<a
    href="https://doi.org/10.1007/978-3-030-91608-4_11">10.1007/978-3-030-91608-4_11</a>},
    booktitle={Intelligent Data Engineering and Automated Learning – IDEAL 2021},
    publisher={Springer International Publishing}, author={Feldhans, Robert and Wilke,
    Adrian and Heindorf, Stefan and Shaker, Mohammad Hossein and Hammer, Barbara and
    Ngonga Ngomo, Axel-Cyrille and Hüllermeier, Eyke}, year={2021} }'
  chicago: 'Feldhans, Robert, Adrian Wilke, Stefan Heindorf, Mohammad Hossein Shaker,
    Barbara Hammer, Axel-Cyrille Ngonga Ngomo, and Eyke Hüllermeier. “Drift Detection
    in Text Data with Document Embeddings.” In <i>Intelligent Data Engineering and
    Automated Learning – IDEAL 2021</i>. Cham: Springer International Publishing,
    2021. <a href="https://doi.org/10.1007/978-3-030-91608-4_11">https://doi.org/10.1007/978-3-030-91608-4_11</a>.'
  ieee: 'R. Feldhans <i>et al.</i>, “Drift Detection in Text Data with Document Embeddings,”
    in <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>, Cham:
    Springer International Publishing, 2021.'
  mla: Feldhans, Robert, et al. “Drift Detection in Text Data with Document Embeddings.”
    <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>, Springer
    International Publishing, 2021, doi:<a href="https://doi.org/10.1007/978-3-030-91608-4_11">10.1007/978-3-030-91608-4_11</a>.
  short: 'R. Feldhans, A. Wilke, S. Heindorf, M.H. Shaker, B. Hammer, A.-C. Ngonga
    Ngomo, E. Hüllermeier, in: Intelligent Data Engineering and Automated Learning
    – IDEAL 2021, Springer International Publishing, Cham, 2021.'
date_created: 2022-01-12T10:27:23Z
date_updated: 2022-10-15T19:54:20Z
department:
- _id: '574'
doi: 10.1007/978-3-030-91608-4_11
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://papers.dice-research.org/2021/IDEAL2021_DriftDetectionEmbeddings/Drift-Detection-in-Text-Data-with-Document-Embeddings-public.pdf
oa: '1'
place: Cham
publication: Intelligent Data Engineering and Automated Learning – IDEAL 2021
publication_identifier:
  isbn:
  - '9783030916077'
  - '9783030916084'
  issn:
  - 0302-9743
  - 1611-3349
publication_status: published
publisher: Springer International Publishing
related_material:
  link:
  - relation: confirmation
    url: https://link.springer.com/chapter/10.1007/978-3-030-91608-4_11
status: public
title: Drift Detection in Text Data with Document Embeddings
type: book_chapter
user_id: '11871'
year: '2021'
...
---
_id: '29287'
abstract:
- lang: eng
  text: "Knowledge graph embedding research has mainly focused on the two smallest\r\nnormed
    division algebras, $\\mathbb{R}$ and $\\mathbb{C}$. Recent results suggest\r\nthat
    trilinear products of quaternion-valued embeddings can be a more effective\r\nmeans
    to tackle link prediction. In addition, models based on convolutions on\r\nreal-valued
    embeddings often yield state-of-the-art results for link\r\nprediction. In this
    paper, we investigate a composition of convolution\r\noperations with hypercomplex
    multiplications. We propose the four approaches\r\nQMult, OMult, ConvQ and ConvO
    to tackle the link prediction problem. QMult and\r\nOMult can be considered as
    quaternion and octonion extensions of previous\r\nstate-of-the-art approaches,
    including DistMult and ComplEx. ConvQ and ConvO\r\nbuild upon QMult and OMult
    by including convolution operations in a way\r\ninspired by the residual learning
    framework. We evaluated our approaches on\r\nseven link prediction datasets including
    WN18RR, FB15K-237 and YAGO3-10.\r\nExperimental results suggest that the benefits
    of learning hypercomplex-valued\r\nvector representations become more apparent
    as the size and complexity of the\r\nknowledge graph grows. ConvO outperforms
    state-of-the-art approaches on\r\nFB15K-237 in MRR, Hit@1 and Hit@3, while QMult,
    OMult, ConvQ and ConvO\r\noutperform state-of-the-approaches on YAGO3-10 in all
    metrics. Results also\r\nsuggest that link prediction performances can be further
    improved via\r\nprediction averaging. To foster reproducible research, we provide
    an\r\nopen-source implementation of approaches, including training and evaluation\r\nscripts
    as well as pretrained models."
author:
- first_name: Caglar
  full_name: Demir, Caglar
  id: '43817'
  last_name: Demir
- first_name: Diego
  full_name: Moussallem, Diego
  id: '71635'
  last_name: Moussallem
- first_name: Stefan
  full_name: Heindorf, Stefan
  id: '11871'
  last_name: Heindorf
  orcid: 0000-0002-4525-6865
- first_name: Axel-Cyrille
  full_name: Ngonga Ngomo, Axel-Cyrille
  id: '65716'
  last_name: Ngonga Ngomo
citation:
  ama: 'Demir C, Moussallem D, Heindorf S, Ngonga Ngomo A-C. Convolutional Hypercomplex
    Embeddings for Link Prediction. In: <i>The 13th Asian Conference on Machine Learning,
    ACML 2021</i>. ; 2021.'
  apa: Demir, C., Moussallem, D., Heindorf, S., &#38; Ngonga Ngomo, A.-C. (2021).
    Convolutional Hypercomplex Embeddings for Link Prediction. <i>The 13th Asian Conference
    on Machine Learning, ACML 2021</i>.
  bibtex: '@inproceedings{Demir_Moussallem_Heindorf_Ngonga Ngomo_2021, title={Convolutional
    Hypercomplex Embeddings for Link Prediction}, booktitle={The 13th Asian Conference
    on Machine Learning, ACML 2021}, author={Demir, Caglar and Moussallem, Diego and
    Heindorf, Stefan and Ngonga Ngomo, Axel-Cyrille}, year={2021} }'
  chicago: Demir, Caglar, Diego Moussallem, Stefan Heindorf, and Axel-Cyrille Ngonga
    Ngomo. “Convolutional Hypercomplex Embeddings for Link Prediction.” In <i>The
    13th Asian Conference on Machine Learning, ACML 2021</i>, 2021.
  ieee: C. Demir, D. Moussallem, S. Heindorf, and A.-C. Ngonga Ngomo, “Convolutional
    Hypercomplex Embeddings for Link Prediction,” 2021.
  mla: Demir, Caglar, et al. “Convolutional Hypercomplex Embeddings for Link Prediction.”
    <i>The 13th Asian Conference on Machine Learning, ACML 2021</i>, 2021.
  short: 'C. Demir, D. Moussallem, S. Heindorf, A.-C. Ngonga Ngomo, in: The 13th Asian
    Conference on Machine Learning, ACML 2021, 2021.'
date_created: 2022-01-12T10:21:10Z
date_updated: 2022-10-17T15:06:40Z
department:
- _id: '574'
external_id:
  arxiv:
  - '2106.15230'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://papers.dice-research.org/2021/ACML2021_HyperConv/public.pdf
oa: '1'
publication: The 13th Asian Conference on Machine Learning, ACML 2021
status: public
title: Convolutional Hypercomplex Embeddings for Link Prediction
type: conference
user_id: '11871'
year: '2021'
...