---
_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: '13405'
author:
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Kristof
full_name: Karhan, Kristof
last_name: Karhan
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- 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: Matthias
full_name: Bauer, Matthias
last_name: Bauer
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase
effects on theoretical X-ray absorption spectra of transition metal complexes.
Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
apa: Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M.,
& Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects
on theoretical X-ray absorption spectra of transition metal complexes. Journal
of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
bibtex: '@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact
of finite-temperature and condensed-phase effects on theoretical X-ray absorption
spectra of transition metal complexes}, DOI={10.1002/jcc.25641},
journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan,
Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer,
Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }'
chicago: Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero
Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and
Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition
Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
ieee: 'P. Müller et al., “Impact of finite-temperature and condensed-phase
effects on theoretical X-ray absorption spectra of transition metal complexes,”
Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.'
mla: Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects
on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal
of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
short: P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D.
Kühne, Journal of Computational Chemistry (2018) 712–716.
date_created: 2019-09-20T10:59:43Z
date_updated: 2023-04-20T14:24:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '306'
- _id: '304'
- _id: '35'
doi: 10.1002/jcc.25641
language:
- iso: eng
page: 712-716
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
publication_status: published
status: public
title: Impact of finite-temperature and condensed-phase effects on theoretical X-ray
absorption spectra of transition metal complexes
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '13422'
author:
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: 'Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S.
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus. Journal of Computational Chemistry. Published online 2017:1752-1761.
doi:10.1002/jcc.24798'
apa: 'Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &
Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives:
Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761.
https://doi.org/10.1002/jcc.24798'
bibtex: '@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017,
title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus}, DOI={10.1002/jcc.24798},
journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller,
Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis,
Sonja}, year={2017}, pages={1752–1761} }'
chicago: 'Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf
Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced
Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry,
2017, 1752–61. https://doi.org/10.1002/jcc.24798.'
ieee: 'M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis,
“[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi:
10.1002/jcc.24798.'
mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives:
Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017,
pp. 1752–61, doi:10.1002/jcc.24798.'
short: M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
Journal of Computational Chemistry (2017) 1752–1761.
date_created: 2019-09-20T12:05:10Z
date_updated: 2025-12-05T10:11:02Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '305'
- _id: '2'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24798
funded_apc: '1'
language:
- iso: eng
page: 1752-1761
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: '[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
on a torus'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13417'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal
of Computational Chemistry. Published online 2017:2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4
× 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition}, DOI={10.1002/jcc.24878},
journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann,
Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282}
}'
chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt.
“Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8
× 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017,
2276–82. https://doi.org/10.1002/jcc.24878.
ieee: 'A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi:
10.1002/jcc.24878.'
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational
Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry (2017) 2276–2282.
date_created: 2019-09-20T11:56:58Z
date_updated: 2025-12-05T10:13:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '304'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24878
funded_apc: '1'
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) - (4 × 1) phase transition
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13420'
author:
- first_name: Daijiro
full_name: Nozaki, Daijiro
last_name: Nozaki
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Nozaki D, Schmidt WG. Current density analysis of electron transport through
molecular wires in open quantum systems. Journal of Computational Chemistry.
2017;38:1685-1692. doi:10.1002/jcc.24812
apa: Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron
transport through molecular wires in open quantum systems. Journal of Computational
Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812
bibtex: '@article{Nozaki_Schmidt_2017, title={Current density analysis of electron
transport through molecular wires in open quantum systems}, volume={38}, DOI={10.1002/jcc.24812}, journal={Journal
of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero},
year={2017}, pages={1685–1692} }'
chicago: 'Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational
Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.'
ieee: 'D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport
through molecular wires in open quantum systems,” Journal of Computational
Chemistry, vol. 38, pp. 1685–1692, 2017, doi: 10.1002/jcc.24812.'
mla: Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational
Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
short: D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
date_created: 2019-09-20T12:02:27Z
date_updated: 2025-12-05T10:12:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24812
funded_apc: '1'
intvolume: ' 38'
language:
- iso: eng
page: 1685-1692
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Current density analysis of electron transport through molecular wires in open
quantum systems
type: journal_article
user_id: '16199'
volume: 38
year: '2017'
...
---
_id: '23596'
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched
water models derived fromAb initiomolecular dynamics simulations. Journal of
Computational Chemistry. 2016:1828-1838. doi:10.1002/jcc.24398
apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &
Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models
derived fromAb initiomolecular dynamics simulations. Journal of Computational
Chemistry, 1828–1838. https://doi.org/10.1002/jcc.24398
bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing
the accuracy of improved force-matched water models derived fromAb initiomolecular
dynamics simulations}, DOI={10.1002/jcc.24398},
journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura,
Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran
and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }'
chicago: Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler,
Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched
Water Models Derived FromAb Initiomolecular Dynamics Simulations.” Journal
of Computational Chemistry, 2016, 1828–38. https://doi.org/10.1002/jcc.24398.
ieee: A. Köster et al., “Assessing the accuracy of improved force-matched
water models derived fromAb initiomolecular dynamics simulations,” Journal
of Computational Chemistry, pp. 1828–1838, 2016.
mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water
Models Derived FromAb Initiomolecular Dynamics Simulations.” Journal of Computational
Chemistry, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D.
Kühne, Journal of Computational Chemistry (2016) 1828–1838.
date_created: 2021-09-01T09:03:14Z
date_updated: 2022-01-06T06:55:57Z
doi: 10.1002/jcc.24398
language:
- iso: eng
page: 1828-1838
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Assessing the accuracy of improved force-matched water models derived fromAb
initiomolecular dynamics simulations
type: journal_article
user_id: '65425'
year: '2016'
...
---
_id: '13477'
author:
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Benjamin
full_name: Grimm-Lebsanft, Benjamin
last_name: Grimm-Lebsanft
- first_name: Arne
full_name: Goos, Arne
last_name: Goos
- first_name: Stephan
full_name: Binder, Stephan
last_name: Binder
- first_name: Michael
full_name: Rübhausen, Michael
last_name: Rübhausen
- first_name: Martin
full_name: Bernard, Martin
last_name: Bernard
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Serge
full_name: Gorelsky, Serge
last_name: Gorelsky
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond
core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192.
doi:10.1002/jcc.24439
apa: Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard,
M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &
Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
bibtex: '@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et
al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2},
volume={37}, DOI={10.1002/jcc.24439},
number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias
and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen,
Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann,
Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }'
chicago: 'Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael
Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond
Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24
(2016): 2181–92. https://doi.org/10.1002/jcc.24439.'
ieee: 'M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,”
Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192,
2016, doi: 10.1002/jcc.24439.'
mla: Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.”
Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92,
doi:10.1002/jcc.24439.
short: M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard,
A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
Journal of Computational Chemistry 37 (2016) 2181–2192.
date_created: 2019-09-30T11:34:50Z
date_updated: 2025-12-05T10:25:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24439
intvolume: ' 37'
issue: 23-24
language:
- iso: eng
page: 2181-2192
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13487'
author:
- first_name: M.
full_name: Witte, M.
last_name: Witte
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: G.
full_name: Henkel, G.
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory
of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational
Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
apa: Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016).
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289
bibtex: '@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional
theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37},
DOI={10.1002/jcc.24289}, journal={Journal
of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam
and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }'
chicago: 'Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt.
“Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.”
Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.'
ieee: 'M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density
functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal
of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.'
mla: Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond
Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37,
2016, pp. 1005–18, doi:10.1002/jcc.24289.
short: M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational
Chemistry 37 (2016) 1005–1018.
date_created: 2019-09-30T12:17:57Z
date_updated: 2025-12-05T10:22:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '27'
- _id: '230'
doi: 10.1002/jcc.24289
intvolume: ' 37'
language:
- iso: eng
page: 1005-1018
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13498'
author:
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Alexander
full_name: Hoffmann, Alexander
last_name: Hoffmann
- first_name: Christian
full_name: Thierfelder, Christian
last_name: Thierfelder
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The
Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species
in density functional calculations†. Journal of Computational Chemistry.
2015;36(21-22):1672-1685. doi:10.1002/jcc.23983'
apa: 'Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., & Schmidt,
W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo
and peroxo species in density functional calculations†. Journal of Computational
Chemistry, 36(21–22), 1672–1685. https://doi.org/10.1002/jcc.23983'
bibtex: '@article{Rohrmüller_Hoffmann_Thierfelder_Herres-Pawlis_Schmidt_2015, title={The
Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species
in density functional calculations†}, volume={36}, DOI={10.1002/jcc.23983},
number={21–22}, journal={Journal of Computational Chemistry}, author={Rohrmüller,
Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja
and Schmidt, Wolf Gero}, year={2015}, pages={1672–1685} }'
chicago: 'Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis,
and Wolf Gero Schmidt. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo
and Peroxo Species in Density Functional Calculations†.” Journal of Computational
Chemistry 36, no. 21–22 (2015): 1672–85. https://doi.org/10.1002/jcc.23983.'
ieee: 'M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt,
“The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo
species in density functional calculations†,” Journal of Computational Chemistry,
vol. 36, no. 21–22, pp. 1672–1685, 2015, doi: 10.1002/jcc.23983.'
mla: 'Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System:
[Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.”
Journal of Computational Chemistry, vol. 36, no. 21–22, 2015, pp. 1672–85,
doi:10.1002/jcc.23983.'
short: M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt,
Journal of Computational Chemistry 36 (2015) 1672–1685.
date_created: 2019-09-30T12:48:40Z
date_updated: 2025-12-05T10:39:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23983
funded_apc: '1'
intvolume: ' 36'
issue: 21-22
language:
- iso: eng
page: 1672-1685
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: 'The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo
species in density functional calculations†'
type: journal_article
user_id: '16199'
volume: 36
year: '2015'
...
---
_id: '13510'
author:
- first_name: Alexander
full_name: Hoffmann, Alexander
last_name: Hoffmann
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Anton
full_name: Jesser, Anton
last_name: Jesser
- first_name: Ines
full_name: dos Santos Vieira, Ines
last_name: dos Santos Vieira
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: 'Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis
S. Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory (part II). Journal of
Computational Chemistry. 2014;35(29-30):2146-2161. doi:10.1002/jcc.23740'
apa: 'Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt,
W. G., & Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of
copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation
theory (part II). Journal of Computational Chemistry, 35(29–30),
2146–2161. https://doi.org/10.1002/jcc.23740'
bibtex: '@article{Hoffmann_Rohrmüller_Jesser_dos Santos Vieira_Schmidt_Herres-Pawlis_2014,
title={Geometrical and optical benchmarking of copper(II) guanidine-quinoline
complexes: Insights from TD-DFT and many-body perturbation theory (part II)},
volume={35}, DOI={10.1002/jcc.23740},
number={29–30}, journal={Journal of Computational Chemistry}, author={Hoffmann,
Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines
and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2014}, pages={2146–2161}
}'
chicago: 'Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos
Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking
of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body
Perturbation Theory (Part II).” Journal of Computational Chemistry 35,
no. 29–30 (2014): 2146–61. https://doi.org/10.1002/jcc.23740.'
ieee: 'A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt,
and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline
complexes: Insights from TD-DFT and many-body perturbation theory (part II),”
Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161,
2014, doi: 10.1002/jcc.23740.'
mla: 'Hoffmann, Alexander, et al. “Geometrical and Optical Benchmarking of Copper(II)
Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation
Theory (Part II).” Journal of Computational Chemistry, vol. 35, no. 29–30,
2014, pp. 2146–61, doi:10.1002/jcc.23740.'
short: A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt,
S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
date_created: 2019-09-30T13:29:41Z
date_updated: 2025-12-05T10:34:29Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23740
intvolume: ' 35'
issue: 29-30
language:
- iso: eng
page: 2146-2161
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: 'Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory (part II)'
type: journal_article
user_id: '16199'
volume: 35
year: '2014'
...
---
_id: '13517'
author:
- first_name: Anton
full_name: Jesser, Anton
last_name: Jesser
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: 'Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical
benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and
many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17.
doi:10.1002/jcc.23449'
apa: 'Jesser, A., Rohrmüller, M., Schmidt, W. G., & Herres-Pawlis, S. (2013).
Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory†. Journal of Computational
Chemistry, 35(1–2), 1–17. https://doi.org/10.1002/jcc.23449'
bibtex: '@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical
and optical benchmarking of copper guanidine-quinoline complexes: Insights from
TD-DFT and many-body perturbation theory†}, volume={35}, DOI={10.1002/jcc.23449},
number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton
and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013},
pages={1–17} }'
chicago: 'Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis.
“Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes:
Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational
Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.'
ieee: 'A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical
and optical benchmarking of copper guanidine-quinoline complexes: Insights from
TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry,
vol. 35, no. 1–2, pp. 1–17, 2013, doi: 10.1002/jcc.23449.'
mla: 'Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline
Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal
of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.'
short: A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational
Chemistry 35 (2013) 1–17.
date_created: 2019-09-30T13:44:05Z
date_updated: 2025-12-05T10:27:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '27'
doi: 10.1002/jcc.23449
intvolume: ' 35'
issue: 1-2
language:
- iso: eng
page: 1-17
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: 'Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory†'
type: journal_article
user_id: '16199'
volume: 35
year: '2013'
...
---
_id: '13527'
author:
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- first_name: S.
full_name: Herres-Pawlis, S.
last_name: Herres-Pawlis
- first_name: M.
full_name: Witte, M.
last_name: Witte
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo
dicopper complexes studied within (time-dependent) density-functional and many-body
perturbation theory. Journal of Computational Chemistry. 2013;34:1035-1045.
doi:10.1002/jcc.23230
apa: Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013).
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
density-functional and many-body perturbation theory. Journal of Computational
Chemistry, 34, 1035–1045. https://doi.org/10.1002/jcc.23230
bibtex: '@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo
and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
and many-body perturbation theory}, volume={34}, DOI={10.1002/jcc.23230},
journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis,
S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }'
chicago: 'Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo
and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional
and Many-Body Perturbation Theory.” Journal of Computational Chemistry
34 (2013): 1035–45. https://doi.org/10.1002/jcc.23230.'
ieee: 'M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo
and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
and many-body perturbation theory,” Journal of Computational Chemistry,
vol. 34, pp. 1035–1045, 2013, doi: 10.1002/jcc.23230.'
mla: Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied
within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”
Journal of Computational Chemistry, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
short: M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational
Chemistry 34 (2013) 1035–1045.
date_created: 2019-09-30T14:17:17Z
date_updated: 2025-12-05T10:50:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23230
intvolume: ' 34'
language:
- iso: eng
page: 1035-1045
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
density-functional and many-body perturbation theory
type: journal_article
user_id: '16199'
volume: 34
year: '2013'
...
---
_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'
...