---
_id: '40250'
author:
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
citation:
ama: Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of
<scp>N‐heterocyclic</scp> carbenes on Cu(111)
and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
apa: Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom
mediated adsorption of <scp>N‐heterocyclic</scp>
carbenes on Cu(111) and Au(111). Journal of Computational Chemistry,
43(6), 413–420. https://doi.org/10.1002/jcc.26801
bibtex: '@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption
of <scp>N‐heterocyclic</scp> carbenes on
Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801},
number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain,
Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021},
pages={413–420} }'
chicago: 'Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom
Mediated Adsorption of <scp>N‐heterocyclic</Scp>
Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry
43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801.'
ieee: 'M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption
of <scp>N‐heterocyclic</scp> carbenes on
Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no.
6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.'
mla: Jain, Mitisha, et al. “Adatom Mediated Adsorption of <scp>N‐heterocyclic</Scp>
Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry,
vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
short: M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational
Chemistry 43 (2021) 413–420.
date_created: 2023-01-26T09:50:26Z
date_updated: 2025-12-05T13:57:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
- _id: '27'
doi: 10.1002/jcc.26801
intvolume: ' 43'
issue: '6'
keyword:
- Computational Mathematics
- General Chemistry
language:
- iso: eng
page: 413-420
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
publisher: Wiley
status: public
title: Adatom mediated adsorption of N‐heterocyclic carbenes
on Cu(111) and Au(111)
type: journal_article
user_id: '16199'
volume: 43
year: '2021'
...
---
_id: '19207'
author:
- first_name: Sabuhi V.
full_name: Badalov, Sabuhi V.
last_name: Badalov
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
- first_name: Wolf G.
full_name: Schmidt, Wolf G.
last_name: Schmidt
citation:
ama: Badalov SV, Wilhelm R, Schmidt WG. Photocatalytic properties of
graphene‐supported titania clusters from density‐functional
theory. Journal of Computational Chemistry. Published online
2020:1921-1930. doi:10.1002/jcc.26363
apa: Badalov, S. V., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
bibtex: '@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory}, DOI={10.1002/jcc.26363},
journal={Journal of Computational Chemistry}, author={Badalov, Sabuhi V. and Wilhelm,
René and Schmidt, Wolf G.}, year={2020}, pages={1921–1930} }'
chicago: Badalov, Sabuhi V., René Wilhelm, and Wolf G. Schmidt. “Photocatalytic
Properties of Graphene‐supported Titania Clusters from
Density‐functional Theory.” Journal of Computational Chemistry,
2020, 1921–30. https://doi.org/10.1002/jcc.26363.
ieee: 'S. V. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020,
doi: 10.1002/jcc.26363.'
mla: Badalov, Sabuhi V., et al. “Photocatalytic Properties of Graphene‐supported
Titania Clusters from Density‐functional Theory.”
Journal of Computational Chemistry, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
short: S.V. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry
(2020) 1921–1930.
date_created: 2020-09-09T12:56:26Z
date_updated: 2023-04-16T18:19:55Z
doi: 10.1002/jcc.26363
language:
- iso: eng
page: 1921-1930
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
status: public
title: Photocatalytic properties of graphene‐supported titania
clusters from density‐functional theory
type: journal_article
user_id: '78800'
year: '2020'
...
---
_id: '19189'
abstract:
- lang: eng
text: Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the
gas phase and adsorbed on pristine graphene as well as graphene quantum dots are
presented. The cluster adsorption is found to be dominated by van der Waals forces.
The electronic structure and in particular the excitation energies of the bare
clusters and the TiO2/graphene composites are found to vary largely in dependence
on the size of the respective constituents. This holds in particular for the energy
and the spatial localization of the highest occupied and lowest unoccupied molecular
orbitals. In addition to a substantial gap narrowing, a pronounced separation
of photoexcited electrons and holes is predicted in some instances. This is expected
to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites
are predicted to be promising photocatalysts with improved electronic and photocatalytic
properties compared to bulk TiO2.
article_type: original
author:
- first_name: Sabuhi
full_name: Badalov, Sabuhi
id: '78800'
last_name: Badalov
orcid: 0000-0002-8481-4161
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported
titania clusters from density‐functional theory.
Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
apa: Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
bibtex: '@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory}, DOI={10.1002/jcc.26363},
journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov,
Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930}
}'
chicago: Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties
of Graphene‐supported Titania Clusters from Density‐functional
Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.
ieee: 'S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of
graphene‐supported titania clusters from density‐functional
theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020,
doi: 10.1002/jcc.26363.'
mla: Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported
Titania Clusters from Density‐functional Theory.”
Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
short: S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry
(2020) 1921–1930.
date_created: 2020-09-09T09:16:17Z
date_updated: 2023-04-21T09:47:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/jcc.26363
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363
oa: '1'
page: 1921-1930
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
publisher: Willey
related_material:
link:
- relation: supplementary_material
url: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf
status: public
title: Photocatalytic properties of graphene‐supported titania
clusters from density‐functional theory
type: journal_article
user_id: '16199'
year: '2020'
...
---
_id: '13722'
author:
- first_name: M.
full_name: Preuss, M.
last_name: Preuss
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: K.
full_name: Seino, K.
last_name: Seino
- first_name: J.
full_name: Furthmüller, J.
last_name: Furthmüller
- first_name: F.
full_name: Bechstedt, F.
last_name: Bechstedt
citation:
ama: Preuss M, Schmidt WG, Seino K, Furthmüller J, Bechstedt F. Ground- and excited-state
properties of DNA base molecules from plane-wave calculations using ultrasoft
pseudopotentials. Journal of Computational Chemistry. 2004;25(1):112-122.
doi:10.1002/jcc.10372
apa: Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., & Bechstedt, F.
(2004). Ground- and excited-state properties of DNA base molecules from plane-wave
calculations using ultrasoft pseudopotentials. Journal of Computational Chemistry,
25(1), 112–122. https://doi.org/10.1002/jcc.10372
bibtex: '@article{Preuss_Schmidt_Seino_Furthmüller_Bechstedt_2004, title={Ground-
and excited-state properties of DNA base molecules from plane-wave calculations
using ultrasoft pseudopotentials}, volume={25}, DOI={10.1002/jcc.10372},
number={1}, journal={Journal of Computational Chemistry}, author={Preuss, M. and
Schmidt, Wolf Gero and Seino, K. and Furthmüller, J. and Bechstedt, F.}, year={2004},
pages={112–122} }'
chicago: 'Preuss, M., Wolf Gero Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt.
“Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations
Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry 25,
no. 1 (2004): 112–22. https://doi.org/10.1002/jcc.10372.'
ieee: 'M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground-
and excited-state properties of DNA base molecules from plane-wave calculations
using ultrasoft pseudopotentials,” Journal of Computational Chemistry,
vol. 25, no. 1, pp. 112–122, 2004, doi: 10.1002/jcc.10372.'
mla: Preuss, M., et al. “Ground- and Excited-State Properties of DNA Base Molecules
from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of
Computational Chemistry, vol. 25, no. 1, 2004, pp. 112–22, doi:10.1002/jcc.10372.
short: M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal
of Computational Chemistry 25 (2004) 112–122.
date_created: 2019-10-09T12:41:29Z
date_updated: 2025-12-16T07:25:40Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/jcc.10372
intvolume: ' 25'
issue: '1'
language:
- iso: eng
page: 112-122
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
status: public
title: Ground- and excited-state properties of DNA base molecules from plane-wave
calculations using ultrasoft pseudopotentials
type: journal_article
user_id: '16199'
volume: 25
year: '2004'
...