---
_id: '62806'
abstract:
- lang: eng
text: The electrical double‐layer plays a key role in important interfacial electrochemical
processes from catalysis to energy storage and corrosion. Therefore, understanding
its structure is crucial for the progress of sustainable technologies. We extract
new physico‐chemical information on the capacitance and structure of the electrical
double‐layer of platinum and gold nanoparticles at the molecular level, employing
single nanoparticle electrochemistry. The charge storage ability of the solid/liquid
interface is larger by one order‐of‐magnitude than predicted by the traditional
mean‐field models of the double‐layer such as the Gouy–Chapman–Stern model. Performing
molecular dynamics simulations, we investigate the possible relationship between
the measured high capacitance and adsorption strength of the water adlayer formed
at the metal surface. These insights may launch the active tuning of solid–solvent
and solvent–solvent interactions as an innovative design strategy to transform
energy technologies towards superior performance and sustainability.
article_number: e202112679
article_type: original
author:
- first_name: Mahnaz
full_name: Azimzadeh Sani, Mahnaz
last_name: Azimzadeh Sani
- first_name: Nicholas G.
full_name: Pavlopoulos, Nicholas G.
last_name: Pavlopoulos
- first_name: Simone
full_name: Pezzotti, Simone
last_name: Pezzotti
- first_name: Alessandra
full_name: Serva, Alessandra
last_name: Serva
- first_name: Paolo
full_name: Cignoni, Paolo
last_name: Cignoni
- first_name: Julia
full_name: Linnemann, Julia
id: '116779'
last_name: Linnemann
orcid: 0000-0001-6883-5424
- first_name: Mathieu
full_name: Salanne, Mathieu
last_name: Salanne
- first_name: Marie‐Pierre
full_name: Gaigeot, Marie‐Pierre
last_name: Gaigeot
- first_name: Kristina
full_name: Tschulik, Kristina
last_name: Tschulik
citation:
ama: 'Azimzadeh Sani M, Pavlopoulos NG, Pezzotti S, et al. Unexpectedly High Capacitance
of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical
Double Layer. Angewandte Chemie International Edition. 2021;61(5). doi:10.1002/anie.202112679'
apa: 'Azimzadeh Sani, M., Pavlopoulos, N. G., Pezzotti, S., Serva, A., Cignoni,
P., Linnemann, J., Salanne, M., Gaigeot, M., & Tschulik, K. (2021). Unexpectedly
High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights
into the Electrical Double Layer. Angewandte Chemie International Edition,
61(5), Article e202112679. https://doi.org/10.1002/anie.202112679'
bibtex: '@article{Azimzadeh Sani_Pavlopoulos_Pezzotti_Serva_Cignoni_Linnemann_Salanne_Gaigeot_Tschulik_2021,
title={Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface:
Molecular‐Level Insights into the Electrical Double Layer}, volume={61}, DOI={10.1002/anie.202112679}, number={5e202112679},
journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Azimzadeh
Sani, Mahnaz and Pavlopoulos, Nicholas G. and Pezzotti, Simone and Serva, Alessandra
and Cignoni, Paolo and Linnemann, Julia and Salanne, Mathieu and Gaigeot, Marie‐Pierre
and Tschulik, Kristina}, year={2021} }'
chicago: 'Azimzadeh Sani, Mahnaz, Nicholas G. Pavlopoulos, Simone Pezzotti, Alessandra
Serva, Paolo Cignoni, Julia Linnemann, Mathieu Salanne, Marie‐Pierre Gaigeot,
and Kristina Tschulik. “Unexpectedly High Capacitance of the Metal Nanoparticle/Water
Interface: Molecular‐Level Insights into the Electrical Double Layer.” Angewandte
Chemie International Edition 61, no. 5 (2021). https://doi.org/10.1002/anie.202112679.'
ieee: 'M. Azimzadeh Sani et al., “Unexpectedly High Capacitance of the Metal
Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double
Layer,” Angewandte Chemie International Edition, vol. 61, no. 5, Art. no.
e202112679, 2021, doi: 10.1002/anie.202112679.'
mla: 'Azimzadeh Sani, Mahnaz, et al. “Unexpectedly High Capacitance of the Metal
Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double
Layer.” Angewandte Chemie International Edition, vol. 61, no. 5, e202112679,
Wiley, 2021, doi:10.1002/anie.202112679.'
short: M. Azimzadeh Sani, N.G. Pavlopoulos, S. Pezzotti, A. Serva, P. Cignoni, J.
Linnemann, M. Salanne, M. Gaigeot, K. Tschulik, Angewandte Chemie International
Edition 61 (2021).
date_created: 2025-12-03T15:39:25Z
date_updated: 2025-12-03T16:31:54Z
department:
- _id: '985'
doi: 10.1002/anie.202112679
extern: '1'
intvolume: ' 61'
issue: '5'
keyword:
- single-entity electrochemistry
- electrical double layer
- supercapacitor
- nanoparticles
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
publication: Angewandte Chemie International Edition
publication_identifier:
issn:
- 1433-7851
- 1521-3773
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: 'Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level
Insights into the Electrical Double Layer'
type: journal_article
user_id: '116779'
volume: 61
year: '2021'
...
---
_id: '62805'
abstract:
- lang: eng
text: Single-entity electrochemistry allows for assessing electrocatalytic activities
of individual material entities such as nanoparticles (NPs). Thus, it becomes
possible to consider intrinsic electrochemical properties of nanocatalysts when
researching how activity relates to physical and structural material properties.
Conversely, conventional electrochemical techniques provide a normalized sum current
referring to a huge ensemble of NPs constituting, along with additives (e.g.,
binders), a complete catalyst-coated electrode. Accordingly, recording electrocatalytic
responses of single NPs avoids interferences of ensemble effects and reduces the
complexity of electrocatalytic processes, thus enabling detailed description and
modelling. Herein, we present insights into the oxygen evolution catalysis at
individual cubic Co3O4 NPs impacting microelectrodes of different support materials.
Simulating diffusion at supported nanocubes, measured step current signals can
be analyzed, providing edge lengths, corresponding size distributions, and interference-free
turnover frequencies. The provided nano-impact investigation of (electro-)catalyst-support
effects contradicts assumptions on a low number of highly active sites.
article_number: '13137'
article_type: original
author:
- first_name: Zhibin
full_name: Liu, Zhibin
last_name: Liu
- first_name: Manuel
full_name: Corva, Manuel
last_name: Corva
- first_name: Hatem M. A.
full_name: Amin, Hatem M. A.
last_name: Amin
- first_name: Niclas
full_name: Blanc, Niclas
last_name: Blanc
- first_name: Julia
full_name: Linnemann, Julia
id: '116779'
last_name: Linnemann
orcid: 0000-0001-6883-5424
- first_name: Kristina
full_name: Tschulik, Kristina
last_name: Tschulik
citation:
ama: 'Liu Z, Corva M, Amin HMA, Blanc N, Linnemann J, Tschulik K. Single Co3O4
Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights
into Intrinsic Activity and Support Effects. International Journal of Molecular
Sciences. 2021;22(23). doi:10.3390/ijms222313137'
apa: 'Liu, Z., Corva, M., Amin, H. M. A., Blanc, N., Linnemann, J., & Tschulik,
K. (2021). Single Co3O4 Nanocubes Electrocatalyzing the
Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support
Effects. International Journal of Molecular Sciences, 22(23), Article
13137. https://doi.org/10.3390/ijms222313137'
bibtex: '@article{Liu_Corva_Amin_Blanc_Linnemann_Tschulik_2021, title={Single Co3O4
Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights
into Intrinsic Activity and Support Effects}, volume={22}, DOI={10.3390/ijms222313137},
number={2313137}, journal={International Journal of Molecular Sciences}, publisher={MDPI
AG}, author={Liu, Zhibin and Corva, Manuel and Amin, Hatem M. A. and Blanc, Niclas
and Linnemann, Julia and Tschulik, Kristina}, year={2021} }'
chicago: 'Liu, Zhibin, Manuel Corva, Hatem M. A. Amin, Niclas Blanc, Julia Linnemann,
and Kristina Tschulik. “Single Co3O4 Nanocubes Electrocatalyzing
the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and
Support Effects.” International Journal of Molecular Sciences 22, no. 23
(2021). https://doi.org/10.3390/ijms222313137.'
ieee: 'Z. Liu, M. Corva, H. M. A. Amin, N. Blanc, J. Linnemann, and K. Tschulik,
“Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution
Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects,” International
Journal of Molecular Sciences, vol. 22, no. 23, Art. no. 13137, 2021, doi:
10.3390/ijms222313137.'
mla: 'Liu, Zhibin, et al. “Single Co3O4 Nanocubes Electrocatalyzing
the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and
Support Effects.” International Journal of Molecular Sciences, vol. 22,
no. 23, 13137, MDPI AG, 2021, doi:10.3390/ijms222313137.'
short: Z. Liu, M. Corva, H.M.A. Amin, N. Blanc, J. Linnemann, K. Tschulik, International
Journal of Molecular Sciences 22 (2021).
date_created: 2025-12-03T15:35:52Z
date_updated: 2025-12-03T16:52:35Z
department:
- _id: '985'
doi: 10.3390/ijms222313137
extern: '1'
intvolume: ' 22'
issue: '23'
keyword:
- electrocatalysis
- oxygen evolution reaction
- cobalt spinel
- single-entity electrochemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
publication: International Journal of Molecular Sciences
publication_identifier:
issn:
- 1422-0067
publication_status: published
publisher: MDPI AG
quality_controlled: '1'
status: public
title: 'Single Co3O4 Nanocubes Electrocatalyzing the Oxygen
Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects'
type: journal_article
user_id: '116779'
volume: 22
year: '2021'
...
---
_id: '23733'
author:
- first_name: Pascal
full_name: Pollmeier, Pascal
id: '44191'
last_name: Pollmeier
- first_name: Sabine
full_name: Fechner, Sabine
id: '54823'
last_name: Fechner
orcid: 0000-0001-5645-5870
citation:
ama: 'Pollmeier P, Fechner S. Förderung angehender Lehrkräfte im Umgang mit Evidenzen
für den naturwissenschaftlichen Unterricht. In: Kubsch M, Sorge S, Arnold J, Graulich
N, eds. Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in
den Naturwissenschaften und deren Didaktiken. Waxmann; 2021:150-154. doi:10.31244/9783830993490'
apa: Pollmeier, P., & Fechner, S. (2021). Förderung angehender Lehrkräfte im
Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht. In M. Kubsch,
S. Sorge, J. Arnold, & N. Graulich (Eds.), Lehrkräftebildung neu gedacht.
Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken
(pp. 150–154). Waxmann. https://doi.org/10.31244/9783830993490
bibtex: '@inbook{Pollmeier_Fechner_2021, title={Förderung angehender Lehrkräfte
im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht}, DOI={10.31244/9783830993490},
booktitle={Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in
den Naturwissenschaften und deren Didaktiken}, publisher={Waxmann}, author={Pollmeier,
Pascal and Fechner, Sabine}, editor={Kubsch, Marcus and Sorge, Stefan and Arnold,
Julia and Graulich, Nicole}, year={2021}, pages={150–154} }'
chicago: Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte
im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” In Lehrkräftebildung
neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren
Didaktiken, edited by Marcus Kubsch, Stefan Sorge, Julia Arnold, and Nicole
Graulich, 150–54. Waxmann, 2021. https://doi.org/10.31244/9783830993490.
ieee: P. Pollmeier and S. Fechner, “Förderung angehender Lehrkräfte im Umgang mit
Evidenzen für den naturwissenschaftlichen Unterricht,” in Lehrkräftebildung
neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren
Didaktiken, M. Kubsch, S. Sorge, J. Arnold, and N. Graulich, Eds. Waxmann,
2021, pp. 150–154.
mla: Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte im
Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” Lehrkräftebildung
neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren
Didaktiken, edited by Marcus Kubsch et al., Waxmann, 2021, pp. 150–54, doi:10.31244/9783830993490.
short: 'P. Pollmeier, S. Fechner, in: M. Kubsch, S. Sorge, J. Arnold, N. Graulich
(Eds.), Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den
Naturwissenschaften und deren Didaktiken, Waxmann, 2021, pp. 150–154.'
date_created: 2021-09-03T09:41:21Z
date_updated: 2025-12-03T18:02:50Z
department:
- _id: '386'
- _id: '33'
doi: 10.31244/9783830993490
editor:
- first_name: Marcus
full_name: Kubsch, Marcus
last_name: Kubsch
- first_name: Stefan
full_name: Sorge, Stefan
last_name: Sorge
- first_name: Julia
full_name: Arnold, Julia
last_name: Arnold
- first_name: Nicole
full_name: Graulich, Nicole
last_name: Graulich
language:
- iso: ger
main_file_link:
- open_access: '1'
url: https://www.waxmann.com/shop/download?tx_p2waxmann_download%5Baction%5D=download&tx_p2waxmann_download%5Bbuchnr%5D=4349&tx_p2waxmann_download%5Bcontroller%5D=Zeitschrift&cHash=4ac498ffa50e3b0ac5dff4f160ffbc85
oa: '1'
page: 150-154
publication: Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den
Naturwissenschaften und deren Didaktiken
publication_identifier:
isbn:
- '9783830943495'
publication_status: published
publisher: Waxmann
status: public
title: Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen
Unterricht
type: book_chapter
user_id: '54823'
year: '2021'
...
---
_id: '27071'
author:
- first_name: Pascal
full_name: Pollmeier, Pascal
id: '44191'
last_name: Pollmeier
- first_name: Sabine
full_name: Fechner, Sabine
id: '54823'
last_name: Fechner
orcid: 0000-0001-5645-5870
citation:
ama: 'Pollmeier P, Fechner S. Zwischen den Stühlen? – Verknüpfung von Erfahrungen
des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau
nach dem Praxissemester gestalten. In: Caruso C, Harteis C, Gröschner A, eds.
Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive
von Fachdidaktiken. Springer Fachmedien; 2021. doi:10.1007/978-3-658-32568-8_16'
apa: Pollmeier, P., & Fechner, S. (2021). Zwischen den Stühlen? – Verknüpfung
von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven
Kompetenzaufbau nach dem Praxissemester gestalten. In C. Caruso, C. Harteis, &
A. Gröschner (Eds.), Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen
aus der Perspektive von Fachdidaktiken. Springer Fachmedien. https://doi.org/10.1007/978-3-658-32568-8_16
bibtex: '@inbook{Pollmeier_Fechner_2021, place={Wiesbaden}, title={Zwischen den
Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium
Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten}, DOI={10.1007/978-3-658-32568-8_16},
booktitle={Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus
der Perspektive von Fachdidaktiken}, publisher={Springer Fachmedien}, author={Pollmeier,
Pascal and Fechner, Sabine}, editor={Caruso, Carina and Harteis, Christian and
Gröschner, Alexander}, year={2021} }'
chicago: 'Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung
von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven
Kompetenzaufbau nach dem Praxissemester gestalten.” In Theorie und Praxis in
der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken,
edited by Carina Caruso, Christian Harteis, and Alexander Gröschner. Wiesbaden:
Springer Fachmedien, 2021. https://doi.org/10.1007/978-3-658-32568-8_16.'
ieee: 'P. Pollmeier and S. Fechner, “Zwischen den Stühlen? – Verknüpfung von Erfahrungen
des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau
nach dem Praxissemester gestalten,” in Theorie und Praxis in der Lehrerbildung
- Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, C. Caruso,
C. Harteis, and A. Gröschner, Eds. Wiesbaden: Springer Fachmedien, 2021.'
mla: Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung
von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven
Kompetenzaufbau nach dem Praxissemester gestalten.” Theorie und Praxis in der
Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken,
edited by Carina Caruso et al., Springer Fachmedien, 2021, doi:10.1007/978-3-658-32568-8_16.
short: 'P. Pollmeier, S. Fechner, in: C. Caruso, C. Harteis, A. Gröschner (Eds.),
Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive
von Fachdidaktiken, Springer Fachmedien, Wiesbaden, 2021.'
date_created: 2021-11-02T21:05:48Z
date_updated: 2025-12-03T18:13:33Z
department:
- _id: '386'
- _id: '33'
doi: 10.1007/978-3-658-32568-8_16
editor:
- first_name: Carina
full_name: Caruso, Carina
last_name: Caruso
- first_name: 'Christian '
full_name: 'Harteis, Christian '
last_name: Harteis
- first_name: Alexander
full_name: Gröschner, Alexander
last_name: Gröschner
language:
- iso: ger
place: Wiesbaden
publication: Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus
der Perspektive von Fachdidaktiken
publication_identifier:
issn:
- 2524-8677
- 2524-8685
publication_status: published
publisher: Springer Fachmedien
quality_controlled: '1'
status: public
title: Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit
Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester
gestalten
type: book_chapter
user_id: '54823'
year: '2021'
...
---
_id: '24935'
author:
- first_name: Anna
full_name: Bauer, Anna
id: '24755'
last_name: Bauer
orcid: 0000-0002-1742-3099
- first_name: Marc
full_name: Sacher, Marc
id: '26883'
last_name: Sacher
orcid: 0000-0001-6217-336X
- first_name: Sebastian
full_name: Habig, Sebastian
last_name: Habig
- first_name: Sabine
full_name: Fechner, Sabine
id: '54823'
last_name: Fechner
orcid: 0000-0001-5645-5870
citation:
ama: 'Bauer A, Sacher M, Habig S, Fechner S. Laborpraktika auf Distanz. Ansätze
in den Naturwissenschaften. In: Neiske I, Osthushenrich J, Schaper N, Trier U,
Vöing N, eds. Hochschule auf Abstand. Ein multiperspektivischer Zugang zur
digitalen Lehre. Vol 3. Hochschulbildung: Lehre und Forschung. transcript
Verlag; 2021:155-168. doi:DOI:
10.14361/9783839456903-011'
apa: 'Bauer, A., Sacher, M., Habig, S., & Fechner, S. (2021). Laborpraktika
auf Distanz. Ansätze in den Naturwissenschaften. In I. Neiske, J. Osthushenrich,
N. Schaper, U. Trier, & N. Vöing (Eds.), Hochschule auf Abstand. Ein multiperspektivischer
Zugang zur digitalen Lehre (Vol. 3, pp. 155–168). transcript Verlag. https://doi.org/DOI: 10.14361/9783839456903-011'
bibtex: '@inbook{Bauer_Sacher_Habig_Fechner_2021, place={Bielefeld}, series={Hochschulbildung:
Lehre und Forschung}, title={Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften},
volume={3}, DOI={DOI:
10.14361/9783839456903-011}, booktitle={Hochschule auf Abstand. Ein multiperspektivischer
Zugang zur digitalen Lehre}, publisher={ transcript Verlag}, author={Bauer, Anna
and Sacher, Marc and Habig, Sebastian and Fechner, Sabine}, editor={Neiske, Iris
and Osthushenrich, Judith and Schaper, Niclas and Trier, Ulrike and Vöing, Nerea},
year={2021}, pages={155–168}, collection={Hochschulbildung: Lehre und Forschung}
}'
chicago: 'Bauer, Anna, Marc Sacher, Sebastian Habig, and Sabine Fechner. “Laborpraktika
auf Distanz. Ansätze in den Naturwissenschaften.” In Hochschule auf Abstand.
Ein multiperspektivischer Zugang zur digitalen Lehre, edited by Iris Neiske,
Judith Osthushenrich, Niclas Schaper, Ulrike Trier, and Nerea Vöing, 3:155–68.
Hochschulbildung: Lehre und Forschung. Bielefeld: transcript Verlag, 2021. https://doi.org/DOI: 10.14361/9783839456903-011.'
ieee: 'A. Bauer, M. Sacher, S. Habig, and S. Fechner, “Laborpraktika auf Distanz.
Ansätze in den Naturwissenschaften,” in Hochschule auf Abstand. Ein multiperspektivischer
Zugang zur digitalen Lehre, vol. 3, I. Neiske, J. Osthushenrich, N. Schaper,
U. Trier, and N. Vöing, Eds. Bielefeld: transcript Verlag, 2021, pp. 155–168.'
mla: 'Bauer, Anna, et al. “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften.”
Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre,
edited by Iris Neiske et al., vol. 3, transcript Verlag, 2021, pp. 155–68, doi:DOI: 10.14361/9783839456903-011.'
short: 'A. Bauer, M. Sacher, S. Habig, S. Fechner, in: I. Neiske, J. Osthushenrich,
N. Schaper, U. Trier, N. Vöing (Eds.), Hochschule auf Abstand. Ein multiperspektivischer
Zugang zur digitalen Lehre, transcript Verlag, Bielefeld, 2021, pp. 155–168.'
date_created: 2021-09-23T12:12:49Z
date_updated: 2025-12-03T21:39:53Z
department:
- _id: '576'
- _id: '299'
- _id: '386'
doi: 'DOI: 10.14361/9783839456903-011'
editor:
- first_name: Iris
full_name: Neiske, Iris
last_name: Neiske
- first_name: Judith
full_name: Osthushenrich, Judith
last_name: Osthushenrich
- first_name: Niclas
full_name: Schaper, Niclas
last_name: Schaper
- first_name: Ulrike
full_name: Trier, Ulrike
last_name: Trier
- first_name: Nerea
full_name: Vöing, Nerea
last_name: Vöing
intvolume: ' 3'
language:
- iso: ger
main_file_link:
- open_access: '1'
url: https://www.transcript-verlag.de/978-3-8376-5690-9/hochschule-auf-abstand/
oa: '1'
page: 155-168
place: Bielefeld
publication: Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen
Lehre
publication_status: published
publisher: ' transcript Verlag'
quality_controlled: '1'
series_title: 'Hochschulbildung: Lehre und Forschung'
status: public
title: Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften
type: book_chapter
user_id: '54823'
volume: 3
year: '2021'
...
---
_id: '62851'
abstract:
- lang: eng
text: To reduce high-level radiotoxic waste generated by nuclear power plants, highly
selective separation agents for minor actinides are mandatory. The mixed N,O-donor
ligand N,N,N′,N′-tetrakis[(6-carboxypyridin-2-yl)methyl]ethylenediamine (H4TPAEN;
1) has shown good performance as a masking agent in Am3+/Eu3+ separation studies.
Adjustments on the pyridyl backbone to raise the hydrophilicity led to a decrease
in selectivity and a decrease in M3+–Nam interactions. An enhanced basicity of
the pyridyl N-donors was given as a cause. In this work, we examine whether a
decrease in O-donor basicity can promote the M3+–Nam interactions. Therefore,
we replace the deprotonated “charged” carboxylic acid groups of TPAEN4– by neutral
amide groups and introduce N,N,N′,N’-tetrakis[(6-N″,N′′-diethylcarbamoylpyridin-2-yl)methyl]ethylenediamine
(TPAMEN; 2) as a new ligand. TPAMEN was crystallized with Eu(OTf)3 and Eu(NO3)3·6H2O
to form positively charged 1:1 [Eu(TPAMEN)]3+ complexes in the solid state. Alterations
in the M–O/N bond distances are compared to [Eu(TPAEN)]− and investigated by DFT
calculations to expose the differences in charge/energy density distributions
at europium(III) and the donor functionalities of the TPAEN4– and TPAMEN. On the
basis of estimations of the bond orders, atomic charges spin populations, and
density of states in the Eu and potential Am and Cm complexes, the specific contributions
of the donor–metal interaction are analyzed. The prediction of complex formation
energy differences for the [M(TPAEN)]− and [M(TPAMEN)]3+ (M3+ = Eu3+, Am3+) complexes
provide an outlook on the potential performance of TPAMEN in Am3+/Eu3+ separation.
author:
- first_name: Kathleen
full_name: Schnaars, Kathleen
id: '117735'
last_name: Schnaars
- first_name: Masashi
full_name: Kaneko, Masashi
last_name: Kaneko
- first_name: Kiyoshi
full_name: Fujisawa, Kiyoshi
last_name: Fujisawa
citation:
ama: Schnaars K, Kaneko M, Fujisawa K. Effect of Oxygen-Donor Charge on Adjacent
Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands
Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex. Inorganic
Chemistry. 2021;60(4):2477-2491. doi:10.1021/acs.inorgchem.0c03405
apa: Schnaars, K., Kaneko, M., & Fujisawa, K. (2021). Effect of Oxygen-Donor
Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of
Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate
Complex. Inorganic Chemistry, 60(4), 2477–2491. https://doi.org/10.1021/acs.inorgchem.0c03405
bibtex: '@article{Schnaars_Kaneko_Fujisawa_2021, title={Effect of Oxygen-Donor Charge
on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed
N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate
Complex}, volume={60}, DOI={10.1021/acs.inorgchem.0c03405},
number={4}, journal={Inorganic Chemistry}, publisher={American Chemical Society
(ACS)}, author={Schnaars, Kathleen and Kaneko, Masashi and Fujisawa, Kiyoshi},
year={2021}, pages={2477–2491} }'
chicago: 'Schnaars, Kathleen, Masashi Kaneko, and Kiyoshi Fujisawa. “Effect of Oxygen-Donor
Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of
Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate
Complex.” Inorganic Chemistry 60, no. 4 (2021): 2477–91. https://doi.org/10.1021/acs.inorgchem.0c03405.'
ieee: 'K. Schnaars, M. Kaneko, and K. Fujisawa, “Effect of Oxygen-Donor Charge on
Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor
Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex,”
Inorganic Chemistry, vol. 60, no. 4, pp. 2477–2491, 2021, doi: 10.1021/acs.inorgchem.0c03405.'
mla: Schnaars, Kathleen, et al. “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor
Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated
on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex.” Inorganic Chemistry,
vol. 60, no. 4, American Chemical Society (ACS), 2021, pp. 2477–91, doi:10.1021/acs.inorgchem.0c03405.
short: K. Schnaars, M. Kaneko, K. Fujisawa, Inorganic Chemistry 60 (2021) 2477–2491.
date_created: 2025-12-04T12:06:36Z
date_updated: 2025-12-04T12:19:31Z
department:
- _id: '985'
doi: 10.1021/acs.inorgchem.0c03405
extern: '1'
intvolume: ' 60'
issue: '4'
language:
- iso: eng
page: 2477-2491
publication: Inorganic Chemistry
publication_identifier:
issn:
- 0020-1669
- 1520-510X
publication_status: published
publisher: American Chemical Society (ACS)
quality_controlled: '1'
status: public
title: Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+
Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+
Chelate Complex
type: journal_article
user_id: '117735'
volume: 60
year: '2021'
...
---
_id: '62965'
author:
- first_name: Pascal
full_name: Pollmeier, Pascal
id: '44191'
last_name: Pollmeier
citation:
ama: 'Pollmeier P. Epistemological enhancement through confrontation with anomalous
data. In: ; 2021.'
apa: Pollmeier, P. (2021). Epistemological enhancement through confrontation
with anomalous data. Summerschool of The European Science Education Research
Association, digital.
bibtex: '@inproceedings{Pollmeier_2021, title={Epistemological enhancement through
confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }'
chicago: Pollmeier, Pascal. “Epistemological Enhancement through Confrontation with
Anomalous Data,” 2021.
ieee: P. Pollmeier, “Epistemological enhancement through confrontation with anomalous
data,” presented at the Summerschool of The European Science Education Research
Association, digital, 2021.
mla: Pollmeier, Pascal. Epistemological Enhancement through Confrontation with
Anomalous Data. 2021.
short: 'P. Pollmeier, in: 2021.'
conference:
location: digital
name: Summerschool of The European Science Education Research Association
date_created: 2025-12-08T09:48:49Z
date_updated: 2025-12-08T09:48:52Z
department:
- _id: '386'
keyword:
- Epistemologie
- Mentale Modelle
- Daten
- Auswertung
- Experiment
language:
- iso: eng
status: public
title: Epistemological enhancement through confrontation with anomalous data
type: conference_abstract
user_id: '44191'
year: '2021'
...
---
_id: '62960'
author:
- first_name: Pascal
full_name: Pollmeier, Pascal
id: '44191'
last_name: Pollmeier
citation:
ama: 'Pollmeier P. Epistemological enhancement t hrough confrontation with anomalous
data. In: ; 2021.'
apa: Pollmeier, P. (2021). Epistemological enhancement t hrough confrontation
with anomalous data. Summerschool of The European Science Education Research
Association, digital.
bibtex: '@inproceedings{Pollmeier_2021, title={Epistemological enhancement t hrough
confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }'
chicago: Pollmeier, Pascal. “Epistemological Enhancement t Hrough Confrontation
with Anomalous Data,” 2021.
ieee: P. Pollmeier, “Epistemological enhancement t hrough confrontation with anomalous
data,” presented at the Summerschool of The European Science Education Research
Association, digital, 2021.
mla: Pollmeier, Pascal. Epistemological Enhancement t Hrough Confrontation with
Anomalous Data. 2021.
short: 'P. Pollmeier, in: 2021.'
conference:
location: digital
name: Summerschool of The European Science Education Research Association
date_created: 2025-12-08T09:42:20Z
date_updated: 2025-12-08T09:42:23Z
department:
- _id: '386'
keyword:
- Epistemologie
- Daten
- anomale Daten
language:
- iso: eng
status: public
title: Epistemological enhancement t hrough confrontation with anomalous data
type: conference_abstract
user_id: '44191'
year: '2021'
...
---
_id: '23758'
author:
- first_name: Hendrik
full_name: Peeters, Hendrik
id: '49942'
last_name: Peeters
orcid: https://orcid.org/ 0000-0002-7143-3781
- first_name: Sebastian
full_name: Habig, Sebastian
last_name: Habig
- first_name: Sabine
full_name: Fechner, Sabine
id: '54823'
last_name: Fechner
orcid: 0000-0001-5645-5870
citation:
ama: 'Peeters H, Habig S, Fechner S. Augmented Reality als Experimentierhilfe bei
Beobachtung und Deutung. In: Habig S, ed. Naturwissenschaftlicher Unterricht
und Lehrerbildung im Umbruch?. Vol 41. ; 2021:613-616.'
apa: Peeters, H., Habig, S., & Fechner, S. (2021). Augmented Reality als Experimentierhilfe
bei Beobachtung und Deutung. In S. Habig (Ed.), Naturwissenschaftlicher Unterricht
und Lehrerbildung im Umbruch? (Vol. 41, pp. 613–616).
bibtex: '@inproceedings{Peeters_Habig_Fechner_2021, title={Augmented Reality als
Experimentierhilfe bei Beobachtung und Deutung}, volume={41}, booktitle={Naturwissenschaftlicher
Unterricht und Lehrerbildung im Umbruch?}, author={Peeters, Hendrik and Habig,
Sebastian and Fechner, Sabine}, editor={Habig, Sebastian}, year={2021}, pages={613–616}
}'
chicago: Peeters, Hendrik, Sebastian Habig, and Sabine Fechner. “Augmented Reality
als Experimentierhilfe bei Beobachtung und Deutung.” In Naturwissenschaftlicher
Unterricht und Lehrerbildung im Umbruch?, edited by Sebastian Habig, 41:613–16,
2021.
ieee: H. Peeters, S. Habig, and S. Fechner, “Augmented Reality als Experimentierhilfe
bei Beobachtung und Deutung,” in Naturwissenschaftlicher Unterricht und Lehrerbildung
im Umbruch?, 2021, vol. 41, pp. 613–616.
mla: Peeters, Hendrik, et al. “Augmented Reality als Experimentierhilfe bei Beobachtung
und Deutung.” Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?,
edited by Sebastian Habig, vol. 41, 2021, pp. 613–16.
short: 'H. Peeters, S. Habig, S. Fechner, in: S. Habig (Ed.), Naturwissenschaftlicher
Unterricht und Lehrerbildung im Umbruch?, 2021, pp. 613–616.'
date_created: 2021-09-03T12:52:28Z
date_updated: 2025-12-11T13:39:13Z
department:
- _id: '386'
- _id: '33'
editor:
- first_name: Sebastian
full_name: Habig, Sebastian
last_name: Habig
intvolume: ' 41'
keyword:
- digitale Medien
language:
- iso: ger
main_file_link:
- open_access: '1'
url: https://www.gdcp-ev.de/wp-content/tb2021/TB2021_613_Peeters.pdf
oa: '1'
page: 613-616
publication: Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?
status: public
title: Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung
type: conference
user_id: '54823'
volume: 41
year: '2021'
...
---
_id: '64895'
abstract:
- lang: eng
text: AbstractElektrochemische Synthese – Naturstoffe
und deren Synthese – photokatalytische Redoxchemie – Farbstoffe – Nanostrukturen
– Wirkstoffe – asymmetrische Katalyse und mehr.
author:
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Jennifer
full_name: Andexer, Jennifer
last_name: Andexer
- first_name: Uwe
full_name: Beifuss, Uwe
last_name: Beifuss
- first_name: Florian
full_name: Beuerle, Florian
last_name: Beuerle
- first_name: Malte
full_name: Brasholz, Malte
last_name: Brasholz
- first_name: Rolf
full_name: Breinbauer, Rolf
last_name: Breinbauer
- first_name: Martin
full_name: Ernst, Martin
last_name: Ernst
- first_name: Ruth
full_name: Ganardi, Ruth
last_name: Ganardi
- first_name: Tobias A. M.
full_name: Gulder, Tobias A. M.
last_name: Gulder
- first_name: Wolfgang
full_name: Hüttel, Wolfgang
last_name: Hüttel
- first_name: Stephanie
full_name: Kath‐Schorr, Stephanie
last_name: Kath‐Schorr
- first_name: Karsten
full_name: Körber, Karsten
last_name: Körber
- first_name: Markus
full_name: Kordes, Markus
last_name: Kordes
- first_name: Matthias
full_name: Lehmann, Matthias
last_name: Lehmann
- first_name: Thomas
full_name: Lindel, Thomas
last_name: Lindel
- first_name: Burkhard
full_name: Luy, Burkhard
last_name: Luy
- first_name: Christian
full_name: Mück‐Lichtenfeld, Christian
last_name: Mück‐Lichtenfeld
- first_name: Claudia
full_name: Muhle‐Goll, Claudia
last_name: Muhle‐Goll
- first_name: Jochen
full_name: Niemeyer, Jochen
last_name: Niemeyer
- first_name: Roland
full_name: Pfau, Roland
last_name: Pfau
- first_name: Jörg
full_name: Pietruszka, Jörg
last_name: Pietruszka
- first_name: Johannes L.
full_name: Röckl, Johannes L.
last_name: Röckl
- first_name: Norbert
full_name: Schaschke, Norbert
last_name: Schaschke
- first_name: Mathias O.
full_name: Senge, Mathias O.
last_name: Senge
- first_name: Bernd F.
full_name: Straub, Bernd F.
last_name: Straub
- first_name: Siegfried R.
full_name: Waldvogel, Siegfried R.
last_name: Waldvogel
- first_name: Thomas
full_name: Werner, Thomas
last_name: Werner
- first_name: Daniel B.
full_name: Werz, Daniel B.
last_name: Werz
- first_name: Christian
full_name: Winter, Christian
last_name: Winter
citation:
ama: Paradies J, Andexer J, Beifuss U, et al. Organische Chemie. Nachrichten
aus der Chemie. 2021;69(3):38-68. doi:10.1002/nadc.20214105947
apa: Paradies, J., Andexer, J., Beifuss, U., Beuerle, F., Brasholz, M., Breinbauer,
R., Ernst, M., Ganardi, R., Gulder, T. A. M., Hüttel, W., Kath‐Schorr, S., Körber,
K., Kordes, M., Lehmann, M., Lindel, T., Luy, B., Mück‐Lichtenfeld, C., Muhle‐Goll,
C., Niemeyer, J., … Winter, C. (2021). Organische Chemie. Nachrichten Aus Der
Chemie, 69(3), 38–68. https://doi.org/10.1002/nadc.20214105947
bibtex: '@article{Paradies_Andexer_Beifuss_Beuerle_Brasholz_Breinbauer_Ernst_Ganardi_Gulder_Hüttel_et
al._2021, title={Organische Chemie}, volume={69}, DOI={10.1002/nadc.20214105947},
number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Paradies,
Jan and Andexer, Jennifer and Beifuss, Uwe and Beuerle, Florian and Brasholz,
Malte and Breinbauer, Rolf and Ernst, Martin and Ganardi, Ruth and Gulder, Tobias
A. M. and Hüttel, Wolfgang and et al.}, year={2021}, pages={38–68} }'
chicago: 'Paradies, Jan, Jennifer Andexer, Uwe Beifuss, Florian Beuerle, Malte Brasholz,
Rolf Breinbauer, Martin Ernst, et al. “Organische Chemie.” Nachrichten Aus
Der Chemie 69, no. 3 (2021): 38–68. https://doi.org/10.1002/nadc.20214105947.'
ieee: 'J. Paradies et al., “Organische Chemie,” Nachrichten aus der Chemie,
vol. 69, no. 3, pp. 38–68, 2021, doi: 10.1002/nadc.20214105947.'
mla: Paradies, Jan, et al. “Organische Chemie.” Nachrichten Aus Der Chemie,
vol. 69, no. 3, Wiley, 2021, pp. 38–68, doi:10.1002/nadc.20214105947.
short: J. Paradies, J. Andexer, U. Beifuss, F. Beuerle, M. Brasholz, R. Breinbauer,
M. Ernst, R. Ganardi, T.A.M. Gulder, W. Hüttel, S. Kath‐Schorr, K. Körber, M.
Kordes, M. Lehmann, T. Lindel, B. Luy, C. Mück‐Lichtenfeld, C. Muhle‐Goll, J.
Niemeyer, R. Pfau, J. Pietruszka, J.L. Röckl, N. Schaschke, M.O. Senge, B.F. Straub,
S.R. Waldvogel, T. Werner, D.B. Werz, C. Winter, Nachrichten Aus Der Chemie 69
(2021) 38–68.
date_created: 2026-03-11T10:23:15Z
date_updated: 2026-03-11T10:23:22Z
department:
- _id: '2'
- _id: '389'
doi: 10.1002/nadc.20214105947
intvolume: ' 69'
issue: '3'
language:
- iso: eng
page: 38-68
publication: Nachrichten aus der Chemie
publication_identifier:
issn:
- 1439-9598
- 1868-0054
publication_status: published
publisher: Wiley
status: public
title: Organische Chemie
type: journal_article
user_id: '53339'
volume: 69
year: '2021'
...
---
_id: '65632'
article_number: '109677'
author:
- first_name: Evgeny
full_name: Zhuravlev, Evgeny
last_name: Zhuravlev
- first_name: Benjamin
full_name: Milkereit, Benjamin
last_name: Milkereit
- first_name: Bin
full_name: Yang, Bin
last_name: Yang
- first_name: Steffen
full_name: Heiland, Steffen
last_name: Heiland
- first_name: Pascal
full_name: Vieth, Pascal
last_name: Vieth
- first_name: Markus
full_name: Voigt, Markus
last_name: Voigt
- first_name: Mirko
full_name: Schaper, Mirko
last_name: Schaper
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
- first_name: Christoph
full_name: Schick, Christoph
last_name: Schick
- first_name: Olaf
full_name: Kessler, Olaf
last_name: Kessler
citation:
ama: Zhuravlev E, Milkereit B, Yang B, et al. Assessment of AlZnMgCu alloy powder
modification for crack-free laser powder bed fusion by differential fast scanning
calorimetry. Materials & Design. 2021;204. doi:10.1016/j.matdes.2021.109677
apa: Zhuravlev, E., Milkereit, B., Yang, B., Heiland, S., Vieth, P., Voigt, M.,
Schaper, M., Grundmeier, G., Schick, C., & Kessler, O. (2021). Assessment
of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by
differential fast scanning calorimetry. Materials & Design, 204,
Article 109677. https://doi.org/10.1016/j.matdes.2021.109677
bibtex: '@article{Zhuravlev_Milkereit_Yang_Heiland_Vieth_Voigt_Schaper_Grundmeier_Schick_Kessler_2021,
title={Assessment of AlZnMgCu alloy powder modification for crack-free laser powder
bed fusion by differential fast scanning calorimetry}, volume={204}, DOI={10.1016/j.matdes.2021.109677},
number={109677}, journal={Materials & Design}, publisher={Elsevier BV},
author={Zhuravlev, Evgeny and Milkereit, Benjamin and Yang, Bin and Heiland, Steffen
and Vieth, Pascal and Voigt, Markus and Schaper, Mirko and Grundmeier, Guido and
Schick, Christoph and Kessler, Olaf}, year={2021} }'
chicago: Zhuravlev, Evgeny, Benjamin Milkereit, Bin Yang, Steffen Heiland, Pascal
Vieth, Markus Voigt, Mirko Schaper, Guido Grundmeier, Christoph Schick, and Olaf
Kessler. “Assessment of AlZnMgCu Alloy Powder Modification for Crack-Free Laser
Powder Bed Fusion by Differential Fast Scanning Calorimetry.” Materials &
Design 204 (2021). https://doi.org/10.1016/j.matdes.2021.109677.
ieee: 'E. Zhuravlev et al., “Assessment of AlZnMgCu alloy powder modification
for crack-free laser powder bed fusion by differential fast scanning calorimetry,”
Materials & Design, vol. 204, Art. no. 109677, 2021, doi: 10.1016/j.matdes.2021.109677.'
mla: Zhuravlev, Evgeny, et al. “Assessment of AlZnMgCu Alloy Powder Modification
for Crack-Free Laser Powder Bed Fusion by Differential Fast Scanning Calorimetry.”
Materials & Design, vol. 204, 109677, Elsevier BV, 2021, doi:10.1016/j.matdes.2021.109677.
short: E. Zhuravlev, B. Milkereit, B. Yang, S. Heiland, P. Vieth, M. Voigt, M. Schaper,
G. Grundmeier, C. Schick, O. Kessler, Materials & Design 204 (2021).
date_created: 2026-05-18T07:36:06Z
date_updated: 2026-05-18T07:39:56Z
department:
- _id: '35'
- _id: '302'
- _id: '321'
doi: 10.1016/j.matdes.2021.109677
intvolume: ' 204'
language:
- iso: eng
publication: Materials & Design
publication_identifier:
issn:
- 0264-1275
publication_status: published
publisher: Elsevier BV
status: public
title: Assessment of AlZnMgCu alloy powder modification for crack-free laser powder
bed fusion by differential fast scanning calorimetry
type: journal_article
user_id: '7266'
volume: 204
year: '2021'
...
---
_id: '25301'
article_number: '106786'
author:
- first_name: Beate
full_name: Scherer, Beate
last_name: Scherer
- first_name: Ingo Leonard
full_name: Kottenstedde, Ingo Leonard
last_name: Kottenstedde
- first_name: Wolfgang
full_name: Bremser, Wolfgang
id: '32'
last_name: Bremser
- first_name: Frank-Michael
full_name: Matysik, Frank-Michael
last_name: Matysik
citation:
ama: 'Scherer B, Kottenstedde IL, Bremser W, Matysik F-M. Analytical characterization
of polyamide 11 used in the context of selective laser sintering: Physico-chemical
correlations. Polymer Testing. Published online 2020. doi:10.1016/j.polymertesting.2020.106786'
apa: 'Scherer, B., Kottenstedde, I. L., Bremser, W., & Matysik, F.-M. (2020).
Analytical characterization of polyamide 11 used in the context of selective laser
sintering: Physico-chemical correlations. Polymer Testing, Article 106786.
https://doi.org/10.1016/j.polymertesting.2020.106786'
bibtex: '@article{Scherer_Kottenstedde_Bremser_Matysik_2020, title={Analytical characterization
of polyamide 11 used in the context of selective laser sintering: Physico-chemical
correlations}, DOI={10.1016/j.polymertesting.2020.106786},
number={106786}, journal={Polymer Testing}, author={Scherer, Beate and Kottenstedde,
Ingo Leonard and Bremser, Wolfgang and Matysik, Frank-Michael}, year={2020} }'
chicago: 'Scherer, Beate, Ingo Leonard Kottenstedde, Wolfgang Bremser, and Frank-Michael
Matysik. “Analytical Characterization of Polyamide 11 Used in the Context of Selective
Laser Sintering: Physico-Chemical Correlations.” Polymer Testing, 2020.
https://doi.org/10.1016/j.polymertesting.2020.106786.'
ieee: 'B. Scherer, I. L. Kottenstedde, W. Bremser, and F.-M. Matysik, “Analytical
characterization of polyamide 11 used in the context of selective laser sintering:
Physico-chemical correlations,” Polymer Testing, Art. no. 106786, 2020,
doi: 10.1016/j.polymertesting.2020.106786.'
mla: 'Scherer, Beate, et al. “Analytical Characterization of Polyamide 11 Used in
the Context of Selective Laser Sintering: Physico-Chemical Correlations.” Polymer
Testing, 106786, 2020, doi:10.1016/j.polymertesting.2020.106786.'
short: B. Scherer, I.L. Kottenstedde, W. Bremser, F.-M. Matysik, Polymer Testing
(2020).
date_created: 2021-10-04T13:18:54Z
date_updated: 2022-01-06T06:57:00Z
department:
- _id: '321'
- _id: '301'
doi: 10.1016/j.polymertesting.2020.106786
language:
- iso: eng
publication: Polymer Testing
publication_identifier:
issn:
- 0142-9418
publication_status: published
status: public
title: 'Analytical characterization of polyamide 11 used in the context of selective
laser sintering: Physico-chemical correlations'
type: journal_article
user_id: '32'
year: '2020'
...
---
_id: '19679'
abstract:
- lang: eng
text: In the present work, we provide an electronic structure based method
for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG)
spectra. The predictive power of this scheme is demonstrated at the air-water
interface. While the instantaneous fluctuations in dipole moment are obtained
using the maximally localized Wannier functions, the fluctuations in polarizability
are approximated to be proportional to the second moment of Wannier functions.
The spectrum henceforth obtained captures the signatures of hydrogen bond stretching,
bending, as well as low-frequency librational modes.
article_number: '3939'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939
apa: Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules,
25. https://doi.org/10.3390/molecules25173939
bibtex: '@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939},
number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.},
year={2020} }'
chicago: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules
25 (2020). https://doi.org/10.3390/molecules25173939.
ieee: D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
mla: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules,
vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
short: D. Ojha, T.D. Kühne, Molecules 25 (2020).
date_created: 2020-09-25T08:34:34Z
date_updated: 2022-01-06T06:54:09Z
department:
- _id: '304'
doi: 10.3390/molecules25173939
intvolume: ' 25'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecules
publication_identifier:
issn:
- 1420-3049
publication_status: published
status: public
title: “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum
at the Air-Water Interface
type: journal_article
user_id: '71692'
volume: 25
year: '2020'
...
---
_id: '19680'
abstract:
- lang: eng
text: This is the second part of a project on the foundations of first-principle
calculations of the electron transport in crystals at finite temperatures, aiming
at a predictive first-principles platform that combines ab-initio molecular dynamics
(AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered
crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP),
where Ω is the configuration space of the atomic degrees of freedom, G is the
space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
atomic-orbitals based formalism without breaking the covariance of the physical
observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
its self-averaging property and derive an optimal finite-volume approximation
for it. We also describe a numerical innovation that made possible AIMD simulations
with longer orbits and elaborate on the details of our simulations. Lastly, we
present numerical results on the transport coefficients of crystal silicon at
different temperatures.
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Emil
full_name: Prodan, Emil
last_name: Prodan
citation:
ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290'
apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from
first principles II: Transport coefficients. Annals of Physics, 421,
168290. https://doi.org/10.1016/j.aop.2020.168290'
bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290},
journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
Prodan, Emil}, year={2020}, pages={168290} }'
chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
from First Principles II: Transport Coefficients.” Annals of Physics 421
(2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.'
ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.'
mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.'
short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: ' 421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
issn:
- 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...
---
_id: '19681'
author:
- first_name: M. Alaraby
full_name: Salem, M. Alaraby
last_name: Salem
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated
mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920
apa: Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition
analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular
Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920
bibtex: '@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis
on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920},
journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.},
year={2020}, pages={1–6} }'
chicago: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
ieee: M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on
a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics,
pp. 1–6, 2020.
mla: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.
short: M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
date_created: 2020-09-25T08:40:24Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: 10.1080/00268976.2020.1797920
language:
- iso: eng
page: 1-6
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Physics
publication_identifier:
issn:
- 0026-8976
- 1362-3028
publication_status: published
status: public
title: Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism
for on-water catalysis
type: journal_article
user_id: '71692'
year: '2020'
...
---
_id: '19823'
abstract:
- lang: eng
text: 'Individual grains of chalcopyrite solar cell absorbers can facet in different
crystallographic directions at their surfaces. To gain a deeper understanding
of the junction formation in these devices, we correlate variations in the surface
facet orientation with the defect electronic properties. We use a combined analytical
approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy,
and electron back scatter diffraction (EBSD), where we perform these experiments
on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well
below 50 nm. The topography of the absorber surfaces indicates two main morphological
features: micro-faceted, long basalt-like columns and their short nano-faceted
terminations. Our STS results reveal that the long columns exhibit spectral signatures
typical for the presence of pronounced oxidation-induced surface dipoles in conjunction
with an increased density of electronic defect levels. In contrast, the nano-faceted
terminations of the basalt-like columns are largely passivated in terms of electronic
defect levels within the band gap region. Corresponding crystallographic data
based on EBSD experiments show that the surface of the basalt-like columns can
be assigned to intrinsically polar facet orientations, while the passivated terminations
are assigned to non-polar planes. Ab-initio calculations suggest that the polar
surfaces are more prone to oxidation and resulting O-induced defects, in comparison
to non-polar planes. Our results emphasize the correlation between morphology,
surface facet orientations and surface electronic properties. Furthermore, this
work aids in gaining a fundamental understanding of oxidation induced lateral
inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film
solar cells.'
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Hauke
full_name: Conradi, Hauke
last_name: Conradi
- first_name: Sudhir
full_name: K. Sahoo, Sudhir
last_name: K. Sahoo
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Christian
full_name: A. Kaufmann, Christian
last_name: A. Kaufmann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Daniel
full_name: Abou-Ras, Daniel
last_name: Abou-Ras
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level
density and dipole layer formation at the surface of polycrystalline CuInSe2 thin
films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
apa: Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne,
T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and
dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta
Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028
bibtex: '@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020,
title={Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028},
journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K.
Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and
Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }'
chicago: Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian
A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig.
“Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation
at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia
200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
ieee: A. Elizabeth et al., “Correlating facet orientation, defect-level density
and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,”
Acta Materialia, vol. 200, 2020.
mla: Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density
and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”
Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
short: A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne,
H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
date_created: 2020-10-01T09:19:55Z
date_updated: 2022-01-06T06:54:13Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.actamat.2020.09.028
intvolume: ' 200'
keyword:
- Chalcopyrite absorber
- Scanning tunneling spectroscopy
- Electron backscatter diffraction
- Density functional theory
- Surface dipole
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Acta Materialia
publication_identifier:
issn:
- 1359-6454
status: public
title: Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films
type: journal_article
user_id: '71692'
volume: 200
year: '2020'
...
---
_id: '21239'
abstract:
- lang: eng
text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is
a promising alternative route for an NH3 synthesis at ambient conditions to the
conventional high temperature and pressure Haber--Bosch process without the need
for hydrogen gas. Single metal ions or atoms are attractive candidates for the
catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement
of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance
relationships and mechanisms of N2 activation in such structures. Here, we report
density functional theory studies on the NRR catalyzed by single Au and Fe atoms
supported in graphitic C2N materials. Our results show that the metal atoms present
in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction
by strong adsorption and activation of N2. We further demonstrate that a lower
onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N
is theoretically predicted to be a potentially better NRR catalyst at ambient
conditions than Au--C2N owing to the larger adsorption energy of N2 molecules.
Furthermore, we have experimentally shown that single sites of Au and Fe supported
on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast
to our theoretical results, the Au-based catalyst performed slightly better with
a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of
8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is
due to the competitive hydrogen evolution reaction and higher desorption energy
of ammonia.
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Qing
full_name: Qin, Qing
last_name: Qin
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne,
T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10),
10061–10069. https://doi.org/10.1021/acsaem.0c01740
bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740},
number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical
Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus
and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069}
}'
chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin
Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.'
ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne,
“Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on
Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no.
10, pp. 10061–10069, 2020.
mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69,
doi:10.1021/acsaem.0c01740.
short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS
Applied Energy Materials 3 (2020) 10061–10069.
date_created: 2021-02-16T10:49:02Z
date_updated: 2022-01-06T06:54:50Z
department:
- _id: '304'
doi: 10.1021/acsaem.0c01740
intvolume: ' 3'
issue: '10'
language:
- iso: eng
page: 10061-10069
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Energy Materials
publisher: American Chemical Society
status: public
title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon
type: journal_article
user_id: '71692'
volume: 3
year: '2020'
...
---
_id: '17375'
author:
- first_name: Jiaqi
full_name: Zhou, Jiaqi
last_name: Zhou
- first_name: Mohammad
full_name: Khazaei, Mohammad
last_name: Khazaei
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Vei
full_name: Wang, Vei
last_name: Wang
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Kaoru
full_name: Ohno, Kaoru
last_name: Ohno
- first_name: Yoshiyuki
full_name: Kawazoe, Yoshiyuki
last_name: Kawazoe
- first_name: Yunye
full_name: Liang, Yunye
last_name: Liang
citation:
ama: 'Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states
in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C.
2020;8:5211-5221. doi:10.1039/C9TC06837F'
apa: 'Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang,
Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.
https://doi.org/10.1039/C9TC06837F'
bibtex: '@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation
of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles
study}, volume={8}, DOI={10.1039/C9TC06837F},
journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou,
Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas
D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221}
}'
chicago: 'Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne,
Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron
States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater.
Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.'
ieee: 'J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221,
2020.'
mla: 'Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized
MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal
Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.'
short: J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe,
Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
date_created: 2020-07-14T09:12:35Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1039/C9TC06837F
intvolume: ' 8'
language:
- iso: eng
page: 5211-5221
publication: J. Mater. Chem. C
publisher: The Royal Society of Chemistry
status: public
title: 'Modulation of nearly free electron states in hydroxyl-functionalized MXenes:
a first-principles study'
type: journal_article
user_id: '71692'
volume: 8
year: '2020'
...
---
_id: '17379'
author:
- first_name: 'Sudhir '
full_name: 'Kumar Sahoo, Sudhir '
last_name: Kumar Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Sam
full_name: Azadi, Sam
last_name: Azadi
- first_name: 'Zhenzhe '
full_name: 'Zhang, Zhenzhe '
last_name: Zhang
- first_name: ' Nadezda '
full_name: 'V Tarakina, Nadezda '
last_name: V Tarakina
- first_name: 'Martin '
full_name: 'Oschatz, Martin '
last_name: Oschatz
- first_name: 'Rustam '
full_name: 'Z. Khaliullin, Rustam '
last_name: Z. Khaliullin
- first_name: ' Markus '
full_name: 'Antonietti, Markus '
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption
in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1).
doi:10.1038/s41598-020-62638-z
apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda
, Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z
bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020,
title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials},
volume={10}, DOI={10.1038/s41598-020-62638-z},
number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske,
Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and
Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne,
Thomas}, year={2020} }'
chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V
Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas
Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”
Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
ieee: S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1,
2020.
mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen
Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M.
Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10
(2020).
date_created: 2020-07-14T09:31:03Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1038/s41598-020-62638-z
intvolume: ' 10'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
type: journal_article
user_id: '71692'
volume: 10
year: '2020'
...
---
_id: '17381'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Tobias
full_name: Kampfrath, Tobias
last_name: Kampfrath
- first_name: Douwe Jan
full_name: Bonthuis, Douwe Jan
last_name: Bonthuis
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Philip
full_name: Loche, Philip
last_name: Loche
- first_name: Roland R.
full_name: Netz, Roland R.
last_name: Netz
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas D.
full_name: K{\, Thomas D.
last_name: K{\
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen
bonding network of water following resonant terahertz excitation. Science Advances.
2020;6(17). doi:10.1126/sciadv.aay7074
apa: Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K.,
Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation. Science Advances, 6(17).
https://doi.org/10.1126/sciadv.aay7074
bibtex: '@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_Sajadi_2020,
title={Energy transfer within the hydrogen bonding network of water following
resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074},
number={17}, journal={Science Advances}, publisher={American Association for the
Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis,
Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and
Netz, Roland R. and Wolf, Martin and K{\, Thomas D. and Sajadi, Mohsen}, year={2020}
}'
chicago: Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos,
Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\,
and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water
Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020).
https://doi.org/10.1126/sciadv.aay7074.
ieee: H. Elgabarty et al., “Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation,” Science Advances, vol.
6, no. 17, 2020.
mla: Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network
of Water Following Resonant Terahertz Excitation.” Science Advances, vol.
6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
short: H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche,
R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
date_created: 2020-07-14T09:32:33Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1126/sciadv.aay7074
intvolume: ' 6'
issue: '17'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Science Advances
publisher: American Association for the Advancement of Science
status: public
title: Energy transfer within the hydrogen bonding network of water following resonant
terahertz excitation
type: journal_article
user_id: '71692'
volume: 6
year: '2020'
...