---
_id: '17068'
author:
- first_name: Christian
full_name: Braun, Christian
last_name: Braun
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: J.
full_name: Plaickner, J.
last_name: Plaickner
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: N.
full_name: Esser, N.
last_name: Esser
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
apa: Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E.,
Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14).
https://doi.org/10.1103/physrevlett.124.146802
bibtex: '@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020,
title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces},
volume={124}, DOI={10.1103/physrevlett.124.146802},
number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld,
Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and
Esser, N. and Schmidt, Wolf Gero}, year={2020} }'
chicago: Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner,
E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of
Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124,
no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
ieee: 'C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020,
doi: 10.1103/physrevlett.124.146802.'
mla: Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020,
doi:10.1103/physrevlett.124.146802.
short: C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N.
Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
date_created: 2020-05-29T09:54:43Z
date_updated: 2025-12-05T13:59:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/physrevlett.124.146802
intvolume: ' 124'
issue: '14'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
type: journal_article
user_id: '16199'
volume: 124
year: '2020'
...
---
_id: '13294'
author:
- first_name: F. H.
full_name: Cho, F. H.
last_name: Cho
- first_name: Z.
full_name: Peng, Z.
last_name: Peng
- first_name: T.
full_name: Biktagirov, T.
last_name: Biktagirov
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: S.
full_name: Takahashi, S.
last_name: Takahashi
citation:
ama: Cho FH, Peng Z, Biktagirov T, Gerstmann U, Takahashi S. Investigation of Near-Surface
Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. The Journal
of Chemical Physics. 2019;150(13):134702. doi:10.1063/1.5085351
apa: Cho, F. H., Peng, Z., Biktagirov, T., Gerstmann, U., & Takahashi, S. (2019).
Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and
DFT Calculation. The Journal of Chemical Physics, 150(13), 134702.
https://doi.org/10.1063/1.5085351
bibtex: '@article{Cho_Peng_Biktagirov_Gerstmann_Takahashi_2019, title={Investigation
of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation},
volume={150}, DOI={10.1063/1.5085351},
number={13}, journal={The Journal of Chemical Physics}, author={Cho, F. H. and
Peng, Z. and Biktagirov, T. and Gerstmann, Uwe and Takahashi, S.}, year={2019},
pages={134702} }'
chicago: 'Cho, F. H., Z. Peng, T. Biktagirov, Uwe Gerstmann, and S. Takahashi. “Investigation
of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation.”
The Journal of Chemical Physics 150, no. 13 (2019): 134702. https://doi.org/10.1063/1.5085351.'
ieee: F. H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, and S. Takahashi, “Investigation
of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation,”
The Journal of Chemical Physics, vol. 150, no. 13, p. 134702, 2019.
mla: Cho, F. H., et al. “Investigation of Near-Surface Defects of Nanodiamonds by
High-Frequency EPR and DFT Calculation.” The Journal of Chemical Physics,
vol. 150, no. 13, 2019, p. 134702, doi:10.1063/1.5085351.
short: F.H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, S. Takahashi, The Journal
of Chemical Physics 150 (2019) 134702.
date_created: 2019-09-19T07:19:13Z
date_updated: 2022-01-06T06:51:32Z
doi: 10.1063/1.5085351
intvolume: ' 150'
issue: '13'
language:
- iso: eng
page: '134702'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
status: public
title: Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR
and DFT Calculation
type: journal_article
user_id: '40778'
volume: 150
year: '2019'
...
---
_id: '13295'
article_number: '022521'
author:
- first_name: Hans Jürgen
full_name: von Bardeleben, Hans Jürgen
last_name: von Bardeleben
- first_name: Shengqiang
full_name: Zhou, Shengqiang
last_name: Zhou
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Dmitry
full_name: Skachkov, Dmitry
last_name: Skachkov
- first_name: Walter R. L.
full_name: Lambrecht, Walter R. L.
last_name: Lambrecht
- first_name: Quoc Duy
full_name: Ho, Quoc Duy
last_name: Ho
- first_name: Peter
full_name: Deák, Peter
last_name: Deák
citation:
ama: 'von Bardeleben HJ, Zhou S, Gerstmann U, et al. Proton Irradiation Induced
Defects in β-Ga2O3: A Combined EPR and Theory Study. APL Materials. 2019;7.
doi:10.1063/1.5053158'
apa: 'von Bardeleben, H. J., Zhou, S., Gerstmann, U., Skachkov, D., Lambrecht, W.
R. L., Ho, Q. D., & Deák, P. (2019). Proton Irradiation Induced Defects in
β-Ga2O3: A Combined EPR and Theory Study. APL Materials, 7. https://doi.org/10.1063/1.5053158'
bibtex: '@article{von Bardeleben_Zhou_Gerstmann_Skachkov_Lambrecht_Ho_Deák_2019,
title={Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory
Study}, volume={7}, DOI={10.1063/1.5053158},
number={022521}, journal={APL Materials}, author={von Bardeleben, Hans Jürgen
and Zhou, Shengqiang and Gerstmann, Uwe and Skachkov, Dmitry and Lambrecht, Walter
R. L. and Ho, Quoc Duy and Deák, Peter}, year={2019} }'
chicago: 'Bardeleben, Hans Jürgen von, Shengqiang Zhou, Uwe Gerstmann, Dmitry Skachkov,
Walter R. L. Lambrecht, Quoc Duy Ho, and Peter Deák. “Proton Irradiation Induced
Defects in β-Ga2O3: A Combined EPR and Theory Study.” APL Materials 7 (2019).
https://doi.org/10.1063/1.5053158.'
ieee: 'H. J. von Bardeleben et al., “Proton Irradiation Induced Defects in
β-Ga2O3: A Combined EPR and Theory Study,” APL Materials, vol. 7, 2019.'
mla: 'von Bardeleben, Hans Jürgen, et al. “Proton Irradiation Induced Defects in
β-Ga2O3: A Combined EPR and Theory Study.” APL Materials, vol. 7, 022521,
2019, doi:10.1063/1.5053158.'
short: H.J. von Bardeleben, S. Zhou, U. Gerstmann, D. Skachkov, W.R.L. Lambrecht,
Q.D. Ho, P. Deák, APL Materials 7 (2019).
date_created: 2019-09-19T07:23:23Z
date_updated: 2022-01-06T06:51:32Z
doi: 10.1063/1.5053158
intvolume: ' 7'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: APL Materials
publication_status: published
status: public
title: 'Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study'
type: journal_article
user_id: '40778'
volume: 7
year: '2019'
...
---
_id: '29746'
article_number: '155107'
author:
- first_name: C. W.
full_name: Nicholson, C. W.
last_name: Nicholson
- first_name: M.
full_name: Puppin, M.
last_name: Puppin
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Marvin
full_name: Krenz, Marvin
id: '52309'
last_name: Krenz
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: L.
full_name: Rettig, L.
last_name: Rettig
- first_name: R.
full_name: Ernstorfer, R.
last_name: Ernstorfer
- first_name: M.
full_name: Wolf, M.
last_name: Wolf
citation:
ama: Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved
ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
time- and angle-resolved photoemission spectroscopy. Physical Review B.
2019;99(15). doi:10.1103/physrevb.99.155107
apa: Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt,
W. G., Rettig, L., Ernstorfer, R., & Wolf, M. (2019). Excited-state band mapping
and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated
with XUV-based time- and angle-resolved photoemission spectroscopy. Physical
Review B, 99(15), Article 155107. https://doi.org/10.1103/physrevb.99.155107
bibtex: '@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019,
title={Excited-state band mapping and momentum-resolved ultrafast population dynamics
in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
spectroscopy}, volume={99}, DOI={10.1103/physrevb.99.155107},
number={15155107}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe
and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and
Wolf, M.}, year={2019} }'
chicago: Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf
Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping
and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated
with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical
Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
ieee: 'C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved
ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
time- and angle-resolved photoemission spectroscopy,” Physical Review B,
vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.'
mla: Nicholson, C. W., et al. “Excited-State Band Mapping and Momentum-Resolved
Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based
Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B,
vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
short: C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt,
L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
date_created: 2022-02-03T15:26:06Z
date_updated: 2023-04-20T14:22:46Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevb.99.155107
intvolume: ' 99'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Excited-state band mapping and momentum-resolved ultrafast population dynamics
in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
spectroscopy
type: journal_article
user_id: '16199'
volume: 99
year: '2019'
...
---
_id: '13365'
abstract:
- lang: eng
text: 'The KTiOPO4 (KTP) band structure and dielectric function are calculated on
various levels of theory starting from density-functional calculations. Within
the independent-particle approximation an electronic transport gap of 2.97 eV
is obtained that widens to about 5.23 eV when quasiparticle effects are included
using the GW approximation. The optical response is shown to be strongly anisotropic
due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii)
their anisotropic distribution along the [001] and [100] directions. In addition,
excitonic effects are very important: The solution of the Bethe–Salpeter equation
indicates exciton binding energies of the order of 1.5 eV. Calculations that include
both quasiparticle and excitonic effects are in good agreement with the measured
reflectivity.'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl
phosphate (KTP) quasiparticle energies and optical response. Journal of Physics:
Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba'
apa: 'Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt,
W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical
response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba'
bibtex: '@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium
titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2},
DOI={10.1088/2515-7639/ab29ba},
journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld,
Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt,
Wolf Gero}, year={2019}, pages={045003} }'
chicago: 'Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and
Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and
Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.'
ieee: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt,
“Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”
Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.'
mla: 'Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies
and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing,
2019, p. 045003, doi:10.1088/2515-7639/ab29ba.'
short: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal
of Physics: Materials 2 (2019) 045003.'
date_created: 2019-09-19T14:34:16Z
date_updated: 2023-04-21T11:36:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ab29ba
external_id:
isi:
- '000560410300003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:07:18Z
date_updated: 2020-08-30T14:29:27Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18535'
file_name: Neufeld_2019_J._Phys._Mater._2_045003.pdf
file_size: 1481174
relation: main_file
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
file_date_updated: 2020-08-30T14:29:27Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
language:
- iso: eng
oa: '1'
page: '045003'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
type: journal_article
user_id: '171'
volume: 2
year: '2019'
...
---
_id: '13429'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- 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
citation:
ama: 'Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies
in KTP calculated from first principles. Journal of Physics: Condensed Matter.
2019;31:385401. doi:10.1088/1361-648x/ab295c'
apa: 'Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen
and potassium vacancies in KTP calculated from first principles. Journal of
Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c'
bibtex: '@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium
vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c},
journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and
Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401}
}'
chicago: 'Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt.
“Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal
of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.'
ieee: 'A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium
vacancies in KTP calculated from first principles,” Journal of Physics: Condensed
Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.'
mla: 'Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated
from First Principles.” Journal of Physics: Condensed Matter, vol. 31,
2019, p. 385401, doi:10.1088/1361-648x/ab295c.'
short: 'A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics:
Condensed Matter 31 (2019) 385401.'
date_created: 2019-09-20T12:22:27Z
date_updated: 2023-04-21T11:37:48Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
doi: 10.1088/1361-648x/ab295c
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '385401'
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'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Oxygen and potassium vacancies in KTP calculated from first principles
type: journal_article
user_id: '171'
volume: 31
year: '2019'
...
---
_id: '13291'
author:
- first_name: S. A.
full_name: Zargaleh, S. A.
last_name: Zargaleh
- first_name: H. J.
full_name: von Bardeleben, H. J.
last_name: von Bardeleben
- first_name: J. L.
full_name: Cantin, J. L.
last_name: Cantin
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: S.
full_name: Hameau, S.
last_name: Hameau
- first_name: B.
full_name: Ebl\'e, B.
last_name: Ebl\'e
- first_name: Weibo
full_name: Gao, Weibo
last_name: Gao
citation:
ama: Zargaleh SA, von Bardeleben HJ, Cantin JL, et al. Electron Paramagnetic Resonance
Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC. Phys
Rev B. 2018;98(21):214113. doi:10.1103/PhysRevB.98.214113
apa: Zargaleh, S. A., von Bardeleben, H. J., Cantin, J. L., Gerstmann, U., Hameau,
S., Ebl\’e, B., & Gao, W. (2018). Electron Paramagnetic Resonance Tagged High-Resolution
Excitation Spectroscopy of NV-Centers in 4H-SiC. Phys. Rev. B, 98(21),
214113. https://doi.org/10.1103/PhysRevB.98.214113
bibtex: '@article{Zargaleh_von Bardeleben_Cantin_Gerstmann_Hameau_Ebl\’e_Gao_2018,
title={Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy
of NV-Centers in 4H-SiC}, volume={98}, DOI={10.1103/PhysRevB.98.214113},
number={21}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Zargaleh,
S. A. and von Bardeleben, H. J. and Cantin, J. L. and Gerstmann, Uwe and Hameau,
S. and Ebl\’e, B. and Gao, Weibo}, year={2018}, pages={214113} }'
chicago: 'Zargaleh, S. A., H. J. von Bardeleben, J. L. Cantin, Uwe Gerstmann, S.
Hameau, B. Ebl\’e, and Weibo Gao. “Electron Paramagnetic Resonance Tagged High-Resolution
Excitation Spectroscopy of NV-Centers in 4H-SiC.” Phys. Rev. B 98, no.
21 (2018): 214113. https://doi.org/10.1103/PhysRevB.98.214113.'
ieee: S. A. Zargaleh et al., “Electron Paramagnetic Resonance Tagged High-Resolution
Excitation Spectroscopy of NV-Centers in 4H-SiC,” Phys. Rev. B, vol. 98,
no. 21, p. 214113, 2018.
mla: Zargaleh, S. A., et al. “Electron Paramagnetic Resonance Tagged High-Resolution
Excitation Spectroscopy of NV-Centers in 4H-SiC.” Phys. Rev. B, vol. 98,
no. 21, American Physical Society, 2018, p. 214113, doi:10.1103/PhysRevB.98.214113.
short: S.A. Zargaleh, H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, S. Hameau,
B. Ebl\’e, W. Gao, Phys. Rev. B 98 (2018) 214113.
date_created: 2019-09-19T07:15:32Z
date_updated: 2022-01-06T06:51:32Z
doi: 10.1103/PhysRevB.98.214113
intvolume: ' 98'
issue: '21'
language:
- iso: eng
page: '214113'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. B
publisher: American Physical Society
status: public
title: Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy
of NV-Centers in 4H-SiC
type: journal_article
user_id: '40778'
volume: 98
year: '2018'
...
---
_id: '10016'
author:
- first_name: Mateusz
full_name: Paszkiewicz, Mateusz
last_name: Paszkiewicz
- first_name: Timur
full_name: Biktagirov, Timur
last_name: Biktagirov
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: Francesco
full_name: Allegretti, Francesco
last_name: Allegretti
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Johannes V.
full_name: Barth, Johannes V.
last_name: Barth
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Florian
full_name: Klappenberger, Florian
last_name: Klappenberger
citation:
ama: Paszkiewicz M, Biktagirov T, Aldahhak H, et al. Unraveling the Oxidation and
Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis.
The Journal of Physical Chemistry Letters. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
apa: Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger,
W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole
through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical
Chemistry Letters, 6412–6420. https://doi.org/10.1021/acs.jpclett.8b02525
bibtex: '@article{Paszkiewicz_Biktagirov_Aldahhak_Allegretti_Rauls_Schöfberger_Schmidt_Barth_Gerstmann_Klappenberger_2018,
title={Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy
and Quantum Chemical Analysis}, DOI={10.1021/acs.jpclett.8b02525},
journal={The Journal of Physical Chemistry Letters}, author={Paszkiewicz, Mateusz
and Biktagirov, Timur and Aldahhak, Hazem and Allegretti, Francesco and Rauls,
Eva and Schöfberger, Wolfgang and Schmidt, Wolf Gero and Barth, Johannes V. and
Gerstmann, Uwe and Klappenberger, Florian}, year={2018}, pages={6412–6420} }'
chicago: Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti,
Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann,
and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole
through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical
Chemistry Letters, 2018, 6412–20. https://doi.org/10.1021/acs.jpclett.8b02525.
ieee: M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of
Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal
of Physical Chemistry Letters, pp. 6412–6420, 2018.
mla: Paszkiewicz, Mateusz, et al. “Unraveling the Oxidation and Spin State of Mn–Corrole
through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical
Chemistry Letters, 2018, pp. 6412–20, doi:10.1021/acs.jpclett.8b02525.
short: M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger,
W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical
Chemistry Letters (2018) 6412–6420.
date_created: 2019-05-29T07:20:57Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1021/acs.jpclett.8b02525
language:
- iso: eng
page: 6412-6420
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: The Journal of Physical Chemistry Letters
publication_identifier:
issn:
- 1948-7185
publication_status: published
status: public
title: Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy
and Quantum Chemical Analysis
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '10019'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: M.
full_name: Paszkiewicz, M.
last_name: Paszkiewicz
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: F.
full_name: Allegretti, F.
last_name: Allegretti
- first_name: S.
full_name: Tebi, S.
last_name: Tebi
- first_name: A. C.
full_name: Papageorgiou, A. C.
last_name: Papageorgiou
- first_name: Y.-Q.
full_name: Zhang, Y.-Q.
last_name: Zhang
- first_name: L.
full_name: Zhang, L.
last_name: Zhang
- first_name: T.
full_name: Lin, T.
last_name: Lin
- first_name: T.
full_name: Paintner, T.
last_name: Paintner
- first_name: R.
full_name: Koch, R.
last_name: Koch
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: J. V.
full_name: Barth, J. V.
last_name: Barth
- first_name: W.
full_name: Schöfberger, W.
last_name: Schöfberger
- first_name: S.
full_name: Müllegger, S.
last_name: Müllegger
- first_name: F.
full_name: Klappenberger, F.
last_name: Klappenberger
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
citation:
ama: 'Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective
Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base
Corroles on Ag(111). Chemistry - A European Journal. 2018:6787-6797. doi:10.1002/chem.201705921'
apa: 'Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou,
A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111). Chemistry - A European Journal, 6787–6797. https://doi.org/10.1002/chem.201705921'
bibtex: '@article{Aldahhak_Paszkiewicz_Rauls_Allegretti_Tebi_Papageorgiou_Zhang_Zhang_Lin_Paintner_et
al._2018, title={Identifying On-Surface Site-Selective Chemical Conversions by
Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)},
DOI={10.1002/chem.201705921},
journal={Chemistry - A European Journal}, author={Aldahhak, Hazem and Paszkiewicz,
M. and Rauls, E. and Allegretti, F. and Tebi, S. and Papageorgiou, A. C. and Zhang,
Y.-Q. and Zhang, L. and Lin, T. and Paintner, T. and et al.}, year={2018}, pages={6787–6797}
}'
chicago: 'Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.
C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111).” Chemistry - A European Journal, 2018, 6787–97. https://doi.org/10.1002/chem.201705921.'
ieee: 'H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.'
mla: 'Aldahhak, Hazem, et al. “Identifying On-Surface Site-Selective Chemical Conversions
by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).”
Chemistry - A European Journal, 2018, pp. 6787–97, doi:10.1002/chem.201705921.'
short: H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou,
Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth,
W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European
Journal (2018) 6787–6797.
date_created: 2019-05-29T07:37:30Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1002/chem.201705921
language:
- iso: eng
page: 6787-6797
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Chemistry - A European Journal
publication_identifier:
issn:
- 0947-6539
publication_status: published
status: public
title: 'Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided
NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)'
type: journal_article
user_id: '16199'
year: '2018'
...
---
_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: '13403'
author:
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Boris
full_name: Yavkin, Boris
last_name: Yavkin
- first_name: Sergei
full_name: Orlinskii, Sergei
last_name: Orlinskii
- first_name: Pavel
full_name: Baranov, Pavel
last_name: Baranov
- first_name: Vladimir
full_name: Dyakonov, Vladimir
last_name: Dyakonov
- first_name: Victor
full_name: Soltamov, Victor
last_name: Soltamov
citation:
ama: Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field
splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19).
doi:10.1103/physrevb.98.195204
apa: Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov,
P., Dyakonov, V., & Soltamov, V. (2018). Polytypism driven zero-field splitting
of silicon vacancies in 6H-SiC. Physical Review B, 98(19). https://doi.org/10.1103/physrevb.98.195204
bibtex: '@article{Biktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018,
title={Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC},
volume={98}, DOI={10.1103/physrevb.98.195204},
number={19}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt,
Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov,
Pavel and Dyakonov, Vladimir and Soltamov, Victor}, year={2018} }'
chicago: Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei
Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism
Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review
B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204.
ieee: 'T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon
vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.'
mla: Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon
Vacancies in 6H-SiC.” Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204.
short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov,
V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
date_created: 2019-09-20T10:37:52Z
date_updated: 2023-04-20T14:23:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
doi: 10.1103/physrevb.98.195204
intvolume: ' 98'
issue: '19'
language:
- iso: eng
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: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
type: journal_article
user_id: '16199'
volume: 98
year: '2018'
...
---
_id: '13404'
author:
- first_name: Christian
full_name: Braun, Christian
id: '28675'
last_name: Braun
orcid: 0000-0002-3224-2683
- 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
citation:
ama: Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au
surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
apa: Braun, C., Gerstmann, U., & Schmidt, W. G. (2018). Spin pairing versus
spin chains at Si(553)-Au surfaces. Physical Review B, 98(12). https://doi.org/10.1103/physrevb.98.121402
bibtex: '@article{Braun_Gerstmann_Schmidt_2018, title={Spin pairing versus spin
chains at Si(553)-Au surfaces}, volume={98}, DOI={10.1103/physrevb.98.121402},
number={12}, journal={Physical Review B}, author={Braun, Christian and Gerstmann,
Uwe and Schmidt, Wolf Gero}, year={2018} }'
chicago: Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus
Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018).
https://doi.org/10.1103/physrevb.98.121402.
ieee: 'C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains
at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi:
10.1103/physrevb.98.121402.'
mla: Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.”
Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402.
short: C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
date_created: 2019-09-20T10:57:10Z
date_updated: 2023-04-20T14:24:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
doi: 10.1103/physrevb.98.121402
funded_apc: '1'
intvolume: ' 98'
issue: '12'
language:
- iso: eng
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: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Spin pairing versus spin chains at Si(553)-Au surfaces
type: journal_article
user_id: '16199'
volume: 98
year: '2018'
...
---
_id: '13409'
author:
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field
splitting within periodic boundary conditions: Towards all-electron accuracy.
Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135'
apa: 'Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2018). Calculation of
spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron
accuracy. Physical Review B, 97(11). https://doi.org/10.1103/physrevb.97.115135'
bibtex: '@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin
zero-field splitting within periodic boundary conditions: Towards all-electron
accuracy}, volume={97}, DOI={10.1103/physrevb.97.115135},
number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt,
Wolf Gero and Gerstmann, Uwe}, year={2018} }'
chicago: 'Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation
of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards
All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.'
ieee: 'T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin
zero-field splitting within periodic boundary conditions: Towards all-electron
accuracy,” Physical Review B, vol. 97, no. 11, 2018, doi: 10.1103/physrevb.97.115135.'
mla: 'Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within
Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review
B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.'
short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
date_created: 2019-09-20T11:24:55Z
date_updated: 2025-12-05T10:03:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '790'
doi: 10.1103/physrevb.97.115135
funded_apc: '1'
intvolume: ' 97'
issue: '11'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: 'Calculation of spin-spin zero-field splitting within periodic boundary conditions:
Towards all-electron accuracy'
type: journal_article
user_id: '16199'
volume: 97
year: '2018'
...
---
_id: '13290'
author:
- first_name: N.
full_name: Bouldi, N.
last_name: Bouldi
- first_name: N. J.
full_name: Vollmers, N. J.
last_name: Vollmers
- first_name: C. G.
full_name: Delpy-Laplanche, C. G.
last_name: Delpy-Laplanche
- first_name: Y.
full_name: Joly, Y.
last_name: Joly
- first_name: A.
full_name: Juhin, A.
last_name: Juhin
- first_name: Ph.
full_name: Sainctavit, Ph.
last_name: Sainctavit
- first_name: Ch.
full_name: Brouder, Ch.
last_name: Brouder
- first_name: M.
full_name: Calandra, M.
last_name: Calandra
- first_name: L.
full_name: Paulatto, L.
last_name: Paulatto
- first_name: F.
full_name: Mauri, F.
last_name: Mauri
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
citation:
ama: 'Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural
Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.
Physical Review B. 2017;96(8):085123. doi:10.1103/physrevb.96.085123'
apa: 'Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A.,
Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism
from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review
B, 96(8), 085123. https://doi.org/10.1103/physrevb.96.085123'
bibtex: '@article{Bouldi_Vollmers_Delpy-Laplanche_Joly_Juhin_Sainctavit_Brouder_Calandra_Paulatto_Mauri_et
al._2017, title={X-Ray Magnetic and Natural Circular Dichroism from First Principles:
Calculation of K- and L1-Edge Spectra}, volume={96}, DOI={10.1103/physrevb.96.085123},
number={8}, journal={Physical Review B}, publisher={American Physical Society},
author={Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y.
and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto,
L. and Mauri, F. and et al.}, year={2017}, pages={085123} }'
chicago: 'Bouldi, N., N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin,
Ph. Sainctavit, Ch. Brouder, et al. “X-Ray Magnetic and Natural Circular Dichroism
from First Principles: Calculation of K- and L1-Edge Spectra.” Physical Review
B 96, no. 8 (2017): 085123. https://doi.org/10.1103/physrevb.96.085123.'
ieee: 'N. Bouldi et al., “X-Ray Magnetic and Natural Circular Dichroism from
First Principles: Calculation of K- and L1-Edge Spectra,” Physical Review B,
vol. 96, no. 8, p. 085123, 2017.'
mla: 'Bouldi, N., et al. “X-Ray Magnetic and Natural Circular Dichroism from First
Principles: Calculation of K- and L1-Edge Spectra.” Physical Review B,
vol. 96, no. 8, American Physical Society, 2017, p. 085123, doi:10.1103/physrevb.96.085123.'
short: N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit,
C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review
B 96 (2017) 085123.
date_created: 2019-09-19T07:09:38Z
date_updated: 2022-01-06T06:51:32Z
doi: 10.1103/physrevb.96.085123
intvolume: ' 96'
issue: '8'
language:
- iso: eng
page: '085123'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_status: published
publisher: American Physical Society
status: public
title: 'X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation
of K- and L1-Edge Spectra'
type: journal_article
user_id: '40778'
volume: 96
year: '2017'
...
---
_id: '13424'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: M.
full_name: Paszkiewicz, M.
last_name: Paszkiewicz
- first_name: F.
full_name: Allegretti, F.
last_name: Allegretti
- first_name: D. A.
full_name: Duncan, D. A.
last_name: Duncan
- first_name: S.
full_name: Tebi, S.
last_name: Tebi
- first_name: P. S.
full_name: Deimel, P. S.
last_name: Deimel
- first_name: P.
full_name: Casado Aguilar, P.
last_name: Casado Aguilar
- first_name: Y.-Q.
full_name: Zhang, Y.-Q.
last_name: Zhang
- first_name: A. C.
full_name: Papageorgiou, A. C.
last_name: Papageorgiou
- first_name: R.
full_name: Koch, R.
last_name: Koch
- first_name: J. V.
full_name: Barth, J. V.
last_name: Barth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: S.
full_name: Müllegger, S.
last_name: Müllegger
- first_name: W.
full_name: Schöfberger, W.
last_name: Schöfberger
- first_name: F.
full_name: Klappenberger, F.
last_name: Klappenberger
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin
Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.
The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935'
apa: 'Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel,
P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth,
J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls,
E., & Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization. The Journal of Physical
Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935'
bibtex: '@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et
al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined
Theoretical and Experimental Characterization}, volume={121}, DOI={10.1021/acs.jpcc.6b09935},
journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz,
M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado
Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.},
year={2017}, pages={2192–2200} }'
chicago: 'Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi,
P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base
Corroles: A Combined Theoretical and Experimental Characterization.” The Journal
of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.'
ieee: 'H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization,” The Journal of Physical
Chemistry C, vol. 121, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.'
mla: 'Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization.” The Journal of Physical
Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.'
short: H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel,
P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt,
S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal
of Physical Chemistry C 121 (2017) 2192–2200.
date_created: 2019-09-20T12:14:02Z
date_updated: 2025-12-05T10:09:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpcc.6b09935
funded_apc: '1'
intvolume: ' 121'
language:
- iso: eng
page: 2192-2200
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: 'X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical
and Experimental Characterization'
type: journal_article
user_id: '16199'
volume: 121
year: '2017'
...
---
_id: '13423'
author:
- first_name: Stefano
full_name: Tebi, Stefano
last_name: Tebi
- first_name: Mateusz
full_name: Paszkiewicz, Mateusz
last_name: Paszkiewicz
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Francesco
full_name: Allegretti, Francesco
last_name: Allegretti
- first_name: Sabrina
full_name: Gonglach, Sabrina
last_name: Gonglach
- first_name: Michael
full_name: Haas, Michael
last_name: Haas
- first_name: Mario
full_name: Waser, Mario
last_name: Waser
- first_name: Peter S.
full_name: Deimel, Peter S.
last_name: Deimel
- first_name: Pablo Casado
full_name: Aguilar, Pablo Casado
last_name: Aguilar
- first_name: Yi-Qi
full_name: Zhang, Yi-Qi
last_name: Zhang
- first_name: Anthoula C.
full_name: Papageorgiou, Anthoula C.
last_name: Papageorgiou
- first_name: David A.
full_name: Duncan, David A.
last_name: Duncan
- first_name: Johannes V.
full_name: Barth, Johannes V.
last_name: Barth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Reinhold
full_name: Koch, Reinhold
last_name: Koch
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Florian
full_name: Klappenberger, Florian
last_name: Klappenberger
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Stefan
full_name: Müllegger, Stefan
last_name: Müllegger
citation:
ama: Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization
of Corrole Radicals. ACS Nano. Published online 2017:3383-3391. doi:10.1021/acsnano.7b00766
apa: Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas,
M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C.,
Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E.,
Klappenberger, F., Schöfberger, W., & Müllegger, S. (2017). On-Surface Site-Selective
Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
bibtex: '@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et
al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={10.1021/acsnano.7b00766}, journal={ACS
Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and
Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario
and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017},
pages={3383–3391} }'
chicago: Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti,
Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective
Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
ieee: 'S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole
Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.'
mla: Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”
ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
short: S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas,
M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan,
J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W.
Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
date_created: 2019-09-20T12:12:27Z
date_updated: 2025-12-05T10:10:16Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1021/acsnano.7b00766
language:
- iso: eng
page: 3383-3391
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Nano
publication_identifier:
issn:
- 1936-0851
- 1936-086X
publication_status: published
status: public
title: On-Surface Site-Selective Cyclization of Corrole Radicals
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13425'
author:
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations
for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
apa: Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic
resonance calculations for hydrogenated Si surfaces. Physical Review B,
95(12). https://doi.org/10.1103/physrevb.95.125310
bibtex: '@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic
resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={10.1103/physrevb.95.125310},
number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt,
Wolf Gero and Gerstmann, Uwe}, year={2017} }'
chicago: Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic
Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B
95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
ieee: 'M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance
calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95,
no. 12, 2017, doi: 10.1103/physrevb.95.125310.'
mla: Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated
Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
short: M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
date_created: 2019-09-20T12:15:36Z
date_updated: 2025-12-05T10:08:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.95.125310
funded_apc: '1'
intvolume: ' 95'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Electron paramagnetic resonance calculations for hydrogenated Si surfaces
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13419'
author:
- first_name: T.
full_name: Frigge, T.
last_name: Frigge
- first_name: B.
full_name: Hafke, B.
last_name: Hafke
- first_name: T.
full_name: Witte, T.
last_name: Witte
- first_name: B.
full_name: Krenzer, B.
last_name: Krenzer
- first_name: C.
full_name: Streubühr, C.
last_name: Streubühr
- first_name: A.
full_name: Samad Syed, A.
last_name: Samad Syed
- first_name: V.
full_name: Mikšić Trontl, V.
last_name: Mikšić Trontl
- first_name: I.
full_name: Avigo, I.
last_name: Avigo
- first_name: P.
full_name: Zhou, P.
last_name: Zhou
- first_name: M.
full_name: Ligges, M.
last_name: Ligges
- first_name: D.
full_name: von der Linde, D.
last_name: von der Linde
- first_name: U.
full_name: Bovensiepen, U.
last_name: Bovensiepen
- first_name: M.
full_name: Horn-von Hoegen, M.
last_name: Horn-von Hoegen
- first_name: S.
full_name: Wippermann, S.
last_name: Wippermann
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- 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
citation:
ama: Frigge T, Hafke B, Witte T, et al. Optically excited structural transition
in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211.
doi:10.1038/nature21432
apa: Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,
Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen,
U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U.,
& Schmidt, W. G. (2017). Optically excited structural transition in atomic
wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
bibtex: '@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et
al._2017, title={Optically excited structural transition in atomic wires on surfaces
at the quantum limit}, volume={544}, DOI={10.1038/nature21432},
journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer,
B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and
Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }'
chicago: 'Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed,
V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires
on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.'
ieee: 'T. Frigge et al., “Optically excited structural transition in atomic
wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211,
2017, doi: 10.1038/nature21432.'
mla: Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires
on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11,
doi:10.1038/nature21432.
short: T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V.
Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen,
M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt,
Nature 544 (2017) 207–211.
date_created: 2019-09-20T12:01:03Z
date_updated: 2025-12-05T10:12:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1038/nature21432
funded_apc: '1'
intvolume: ' 544'
language:
- iso: eng
page: 207-211
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nature
publication_identifier:
issn:
- 0028-0836
- 1476-4687
publication_status: published
status: public
title: Optically excited structural transition in atomic wires on surfaces at the
quantum limit
type: journal_article
user_id: '16199'
volume: 544
year: '2017'
...
---
_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'
...