---
_id: '33644'
author:
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
- first_name: Patrick
full_name: Marx, Patrick
last_name: Marx
- first_name: Gurjot
full_name: Singh, Gurjot
last_name: Singh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Roemelt, Michael
last_name: Roemelt
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
citation:
ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence
Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical
Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty,
H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating
Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296
bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125},
DOI={10.1021/acs.jpca.0c11296},
number={3}, journal={The Journal of Physical Chemistry A}, publisher={American
Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh,
Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021},
pages={867–874} }'
chicago: 'Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt,
and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect
in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021):
867–74. https://doi.org/10.1021/acs.jpca.0c11296.'
ieee: 'S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The
Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:
10.1021/acs.jpca.0c11296.'
mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser
Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol.
125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal
of Physical Chemistry A 125 (2021) 867–874.
date_created: 2022-10-10T08:10:52Z
date_updated: 2022-10-10T08:11:18Z
department:
- _id: '613'
doi: 10.1021/acs.jpca.0c11296
intvolume: ' 125'
issue: '3'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 867-874
publication: The Journal of Physical Chemistry A
publication_identifier:
issn:
- 1089-5639
- 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '33649'
article_number: '2000269'
author:
- first_name: Jan
full_name: Kessler, Jan
id: '65425'
last_name: Kessler
orcid: 0000-0002-8705-6992
- first_name: Francesco
full_name: Calcavecchia, Francesco
last_name: Calcavecchia
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave
Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4).
doi:10.1002/adts.202000269
apa: Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations,
4(4), Article 2000269. https://doi.org/10.1002/adts.202000269
bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269},
number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley},
author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021}
}'
chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural
Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory
and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
ieee: 'J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as
Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations,
vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.'
mla: Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for
Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269,
Wiley, 2021, doi:10.1002/adts.202000269.
short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4
(2021).
date_created: 2022-10-10T08:15:23Z
date_updated: 2022-10-10T08:15:37Z
department:
- _id: '613'
doi: 10.1002/adts.202000269
intvolume: ' 4'
issue: '4'
keyword:
- Multidisciplinary
- Modeling and Simulation
- Numerical Analysis
- Statistics and Probability
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
issn:
- 2513-0390
- 2513-0390
publication_status: published
publisher: Wiley
status: public
title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
type: journal_article
user_id: '71051'
volume: 4
year: '2021'
...
---
_id: '33648'
article_number: '074107'
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7).
doi:10.1063/5.0037319
apa: Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic
energy functional of non-interacting fermions. The Journal of Chemical Physics,
154(7), Article 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi,
Alireza and Kühne, Thomas}, year={2021} }'
chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy
functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic
Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics,
vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
date_created: 2022-10-10T08:14:44Z
date_updated: 2022-10-10T08:14:57Z
department:
- _id: '613'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71051'
volume: 154
year: '2021'
...
---
_id: '33655'
abstract:
- lang: eng
text: "Abstract\r\n Dual-ion batteries
are considered to be an emerging viable energy storage technology owing to their
safety, high power capability, low cost, and scalability. Intercalation of anions
into a graphite positive electrode provides high operating voltage and improved
energy density to such dual-ion batteries. In this work, we have performed a combinatorial
study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
(PF\r\n \r\n\r\n\r\n
\ \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide
(TFSI−), via first-principles calculations. The structural
properties and energetics of the intercalation compounds are compared based on
different sizes, geometries, and the physical and chemical properties of the intercalated
anions. The staging mechanism of anion intercalation into graphite and the specific
capacities, and voltage profiles of the intercalated compounds are investigated.
A comparison regarding battery electrochemistry is also done with available experimental
observations. Our calculated intercalation energies and voltage profiles show
that the initial anion intercalation into graphite is less favorable than subsequent
ones for all the anions considered in this study. Although the effect of the size
of anions in a graphite cathode on various properties of the intercalated compounds
is not as significant as the size of cations in a graphite anode, some distinction
between the studied anions can still be made. Among the studied anions, the intercalation
compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
anions cause relatively small structural deformations of the graphite and have
the highest oxidative ability, highest onset voltage, and highest diffusion barrier
along the graphene sheets. The overall small diffusion barriers of the anions
within graphite explain the high rate capability of dual-ion batteries."
article_number: '085502'
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Gang
full_name: Wang, Gang
last_name: Wang
- first_name: Ali Shaygan
full_name: Nia, Ali Shaygan
last_name: Nia
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
of electrochemical anion intercalation into graphite. Materials Research Express.
2021;8(8). doi:10.1088/2053-1591/ac1965
apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T.
(2021). A combinatorial study of electrochemical anion intercalation into graphite.
Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965
bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965},
number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
study of electrochemical anion intercalation into graphite,” Materials Research
Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.'
mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP
Publishing, 2021, doi:10.1088/2053-1591/ac1965.
short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: ' 8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_id: '33658'
abstract:
- lang: eng
text: We demonstrate how to fully ascribe Raman peaks simulated using ab
initio molecular dynamics to specific vibrations in the structure at finite temperatures
by means of Wannier functions. Here, we adopt our newly introduced method for
the simulation of the Raman spectra in which the total polarizability of the system
is expressed as a sum over Wannier polarizabilities. The assignment is then based
on the calculation of partial Raman activities arising from self- and/or cross-correlations
between different types of Wannier functions in the system. Different types of
Wannier functions can be distinguished based on their spatial spread. To demonstrate
the predictive power of this approach, we applied it to the case of a cyclohexane
molecule in the gas phase and were able to fully assign the simulated Raman peaks.
article_number: '1212'
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite
Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule
in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212'
apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article
1212. https://doi.org/10.3390/mi12101212'
bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212},
number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar,
Pouya and Kühne, Thomas}, year={2021} }'
chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.'
ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra
at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane
Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212,
2021, doi: 10.3390/mi12101212.'
mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212,
MDPI AG, 2021, doi:10.3390/mi12101212.'
short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
date_created: 2022-10-10T08:24:47Z
date_updated: 2022-10-10T08:24:57Z
department:
- _id: '613'
doi: 10.3390/mi12101212
intvolume: ' 12'
issue: '10'
keyword:
- Electrical and Electronic Engineering
- Mechanical Engineering
- Control and Systems Engineering
language:
- iso: eng
publication: Micromachines
publication_identifier:
issn:
- 2072-666X
publication_status: published
publisher: MDPI AG
status: public
title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier
Polarizabilities: Application to Cyclohexane Molecule in Gas Phase'
type: journal_article
user_id: '71051'
volume: 12
year: '2021'
...
---
_id: '33651'
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Ivo F.
full_name: Teixeira, Ivo F.
last_name: Teixeira
- first_name: Aakash
full_name: Naik, Aakash
last_name: Naik
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Daniel
full_name: Cruz, Daniel
last_name: Cruz
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Aleksandr
full_name: Savateev, Aleksandr
last_name: Savateev
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction
Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947
apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti,
M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction
Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947
bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021,
title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts
of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947},
number={25}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik,
Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev,
Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }'
chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske,
Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic
Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine
Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021):
13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.'
ieee: 'S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed
by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The
Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021,
doi: 10.1021/acs.jpcc.1c03947.'
mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed
by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The
Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society
(ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947.
short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A.
Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
date_created: 2022-10-10T08:17:26Z
date_updated: 2022-10-10T08:18:22Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.1c03947
intvolume: ' 125'
issue: '25'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 13749-13758
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of
Potassium Poly(heptazine imide) 2D Materials
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '33657'
article_number: '110567'
author:
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Hossein
full_name: Tahmasbi, Hossein
last_name: Tahmasbi
- first_name: Sai Ram
full_name: Kuchana, Sai Ram
last_name: Kuchana
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach
for developing neural network interatomic potentials with FLAME. Computational
Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
apa: Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., & Kühne, T.
(2021). An automated approach for developing neural network interatomic potentials
with FLAME. Computational Materials Science, 197, Article 110567.
https://doi.org/10.1016/j.commatsci.2021.110567
bibtex: '@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated
approach for developing neural network interatomic potentials with FLAME}, volume={197},
DOI={10.1016/j.commatsci.2021.110567},
number={110567}, journal={Computational Materials Science}, publisher={Elsevier
BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and
Ghasemi, Alireza and Kühne, Thomas}, year={2021} }'
chicago: Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi,
and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic
Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567.
ieee: 'H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An
automated approach for developing neural network interatomic potentials with FLAME,”
Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi:
10.1016/j.commatsci.2021.110567.'
mla: Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network
Interatomic Potentials with FLAME.” Computational Materials Science, vol.
197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567.
short: H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational
Materials Science 197 (2021).
date_created: 2022-10-10T08:23:50Z
date_updated: 2022-10-10T08:24:13Z
department:
- _id: '613'
doi: 10.1016/j.commatsci.2021.110567
intvolume: ' 197'
keyword:
- Computational Mathematics
- General Physics and Astronomy
- Mechanics of Materials
- General Materials Science
- General Chemistry
- General Computer Science
language:
- iso: eng
publication: Computational Materials Science
publication_identifier:
issn:
- 0927-0256
publication_status: published
publisher: Elsevier BV
status: public
title: An automated approach for developing neural network interatomic potentials
with FLAME
type: journal_article
user_id: '71051'
volume: 197
year: '2021'
...
---
_id: '33654'
author:
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Roland
full_name: Netz, Roland
last_name: Netz
- first_name: Douwe Jan
full_name: Bonthuis, Douwe Jan
last_name: Bonthuis
- first_name: Naveen
full_name: Kaliannan, Naveen
last_name: Kaliannan
- first_name: Philip
full_name: Loche, Philip
last_name: Loche
- first_name: Tobias
full_name: Kampfrath, Tobias
last_name: Kampfrath
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: 'Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute
energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov
AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021.
doi:10.1117/12.2594143'
apa: Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan,
N., Loche, P., Kampfrath, T., & Sajadi, M. (2021). Ultrafast solvent-to-solvent
and solvent-to-solute energy transfer driven by single-cycle THz electric fields.
In M. Razeghi & A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and
Applications XII. SPIE. https://doi.org/10.1117/12.2594143
bibtex: '@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021,
title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven
by single-cycle THz electric fields}, DOI={10.1117/12.2594143},
booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE},
author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas
and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip
and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov,
Alexei N.}, year={2021} }'
chicago: Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz,
Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen
Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven
by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and
Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021.
https://doi.org/10.1117/12.2594143.
ieee: 'V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute
energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters,
Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.'
mla: Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute
Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters,
Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov,
SPIE, 2021, doi:10.1117/12.2594143.
short: 'V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan,
P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz
Emitters, Receivers, and Applications XII, SPIE, 2021.'
date_created: 2022-10-10T08:21:46Z
date_updated: 2022-10-10T08:22:17Z
department:
- _id: '613'
doi: 10.1117/12.2594143
editor:
- first_name: Manijeh
full_name: Razeghi, Manijeh
last_name: Razeghi
- first_name: Alexei N.
full_name: Baranov, Alexei N.
last_name: Baranov
language:
- iso: eng
publication: Terahertz Emitters, Receivers, and Applications XII
publication_status: published
publisher: SPIE
status: public
title: Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by
single-cycle THz electric fields
type: conference
user_id: '71051'
year: '2021'
...
---
_id: '33656'
author:
- first_name: Mengying
full_name: Wang, Mengying
last_name: Wang
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Rodion V.
full_name: Belosludov, Rodion V.
last_name: Belosludov
- first_name: Yoshiyuki
full_name: Kawazoe, Yoshiyuki
last_name: Kawazoe
- first_name: Yunye
full_name: Liang, Yunye
last_name: Liang
citation:
ama: 'Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical
investigation of topological phase modulation in carbide MXenes: Role of image
potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026'
apa: 'Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., & Liang,
Y. (2021). A theoretical investigation of topological phase modulation in carbide
MXenes: Role of image potential states. Carbon, 181, 370–378. https://doi.org/10.1016/j.carbon.2021.05.026'
bibtex: '@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical
investigation of topological phase modulation in carbide MXenes: Role of image
potential states}, volume={181}, DOI={10.1016/j.carbon.2021.05.026},
journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar,
Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang,
Yunye}, year={2021}, pages={370–378} }'
chicago: 'Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki
Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation
in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021):
370–78. https://doi.org/10.1016/j.carbon.2021.05.026.'
ieee: 'M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang,
“A theoretical investigation of topological phase modulation in carbide MXenes:
Role of image potential states,” Carbon, vol. 181, pp. 370–378, 2021, doi:
10.1016/j.carbon.2021.05.026.'
mla: 'Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation
in Carbide MXenes: Role of Image Potential States.” Carbon, vol. 181, Elsevier
BV, 2021, pp. 370–78, doi:10.1016/j.carbon.2021.05.026.'
short: M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon
181 (2021) 370–378.
date_created: 2022-10-10T08:23:22Z
date_updated: 2022-10-10T08:23:35Z
department:
- _id: '613'
doi: 10.1016/j.carbon.2021.05.026
intvolume: ' 181'
keyword:
- General Chemistry
- General Materials Science
language:
- iso: eng
page: 370-378
publication: Carbon
publication_identifier:
issn:
- 0008-6223
publication_status: published
publisher: Elsevier BV
status: public
title: 'A theoretical investigation of topological phase modulation in carbide MXenes:
Role of image potential states'
type: journal_article
user_id: '71051'
volume: 181
year: '2021'
...
---
_id: '33659'
abstract:
- lang: eng
text: "Abstract\r\n We performed
a virtual materials screening to identify promising topological materials for
photocatalytic water splitting under visible light irradiation. Topological compounds
were screened based on band gap, band edge energy, and thermodynamics stability
criteria. In addition, topological types for our final candidates were computed
based on electronic structures calculated usingthe hybrid density functional theory
including exact Hartree–Fock exchange. Our final list contains materials which
have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable
for water oxidation and reduction. However, the topological types of these compounds
calculated with the hybrid functional differ from those reported previously. To
that end, we discuss the importance of computational methods for the calculation
of atomic and electronic structures in materials screening processes."
article_number: '015001'
author:
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts
for water splitting by visible light. Journal of Physics: Materials. 2021;5(1).
doi:10.1088/2515-7639/ac363d'
apa: 'Ranjbar, A., Mirhosseini, H., & Kühne, T. (2021). On topological materials
as photocatalysts for water splitting by visible light. Journal of Physics:
Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d'
bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials
as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d},
number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}
}'
chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological
Materials as Photocatalysts for Water Splitting by Visible Light.” Journal
of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.'
ieee: 'A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts
for water splitting by visible light,” Journal of Physics: Materials, vol.
5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.'
mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water
Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no.
1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.'
short: 'A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).'
date_created: 2022-10-10T08:25:19Z
date_updated: 2022-10-10T08:25:30Z
department:
- _id: '613'
doi: 10.1088/2515-7639/ac363d
intvolume: ' 5'
issue: '1'
keyword:
- Condensed Matter Physics
- General Materials Science
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
publication: 'Journal of Physics: Materials'
publication_identifier:
issn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
status: public
title: On topological materials as photocatalysts for water splitting by visible light
type: journal_article
user_id: '71051'
volume: 5
year: '2021'
...
---
_id: '33681'
article_number: '120965'
author:
- first_name: Marcos A.R.
full_name: da Silva, Marcos A.R.
last_name: da Silva
- first_name: Ingrid F.
full_name: Silva, Ingrid F.
last_name: Silva
- first_name: Qi
full_name: Xue, Qi
last_name: Xue
- first_name: Benedict T.W.
full_name: Lo, Benedict T.W.
last_name: Lo
- first_name: Nadezda V.
full_name: Tarakina, Nadezda V.
last_name: Tarakina
- first_name: Barbara N.
full_name: Nunes, Barbara N.
last_name: Nunes
- first_name: Peter
full_name: Adler, Peter
last_name: Adler
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Detlef W.
full_name: Bahnemann, Detlef W.
last_name: Bahnemann
- first_name: Nieves
full_name: López-Salas, Nieves
last_name: López-Salas
- first_name: Aleksandr
full_name: Savateev, Aleksandr
last_name: Savateev
- first_name: Caue
full_name: Ribeiro, Caue
last_name: Ribeiro
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Ivo F.
full_name: Teixeira, Ivo F.
last_name: Teixeira
citation:
ama: 'da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported
by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst.
Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965'
apa: 'da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V.,
Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev,
A., Ribeiro, C., Kühne, T., Antonietti, M., & Teixeira, I. F. (2021). Sustainable
oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous
single-atom photocatalyst. Applied Catalysis B: Environmental, 304,
Article 120965. https://doi.org/10.1016/j.apcatb.2021.120965'
bibtex: '@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et
al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine
imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={10.1016/j.apcatb.2021.120965},
number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier
BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict
T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo,
Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021}
}'
chicago: 'Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda
V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis
Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”
Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.'
ieee: 'M. A. R. da Silva et al., “Sustainable oxidation catalysis supported
by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,”
Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi:
10.1016/j.apcatb.2021.120965.'
mla: 'da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported
by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”
Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021,
doi:10.1016/j.apcatb.2021.120965.'
short: 'M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes,
P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro,
T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304
(2021).'
date_created: 2022-10-11T08:14:22Z
date_updated: 2022-10-11T08:14:47Z
department:
- _id: '613'
doi: 10.1016/j.apcatb.2021.120965
intvolume: ' 304'
keyword:
- Process Chemistry and Technology
- General Environmental Science
- Catalysis
language:
- iso: eng
publication: 'Applied Catalysis B: Environmental'
publication_identifier:
issn:
- 0926-3373
publication_status: published
publisher: Elsevier BV
status: public
title: 'Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide)
as a heterogeneous single-atom photocatalyst'
type: journal_article
user_id: '71051'
volume: 304
year: '2021'
...
---
_id: '33675'
abstract:
- lang: eng
text: The influence of different polymer side chains on the vapor phase
infiltration with TMA is investigated and supported by DFT-calculations.
author:
- first_name: Lukas
full_name: Mai, Lukas
last_name: Mai
- first_name: Dina
full_name: Maniar, Dina
last_name: Maniar
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Judith
full_name: Schöbel, Judith
last_name: Schöbel
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Katja
full_name: Loos, Katja
last_name: Loos
- first_name: Anjana
full_name: Devi, Anjana
last_name: Devi
citation:
ama: Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in
polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions.
2021;51(4):1384-1394. doi:10.1039/d1dt03753f
apa: Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., & Devi,
A. (2021). Influence of different ester side groups in polymers on the vapor phase
infiltration with trimethyl aluminum. Dalton Transactions, 51(4),
1384–1394. https://doi.org/10.1039/d1dt03753f
bibtex: '@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence
of different ester side groups in polymers on the vapor phase infiltration with
trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f},
number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry
(RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith
and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394}
}'
chicago: 'Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne,
Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers
on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions
51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.'
ieee: 'L. Mai et al., “Influence of different ester side groups in polymers
on the vapor phase infiltration with trimethyl aluminum,” Dalton Transactions,
vol. 51, no. 4, pp. 1384–1394, 2021, doi: 10.1039/d1dt03753f.'
mla: Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on
the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions,
vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.
short: L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton
Transactions 51 (2021) 1384–1394.
date_created: 2022-10-11T08:08:11Z
date_updated: 2022-10-11T08:08:35Z
department:
- _id: '613'
doi: 10.1039/d1dt03753f
intvolume: ' 51'
issue: '4'
keyword:
- Inorganic Chemistry
language:
- iso: eng
page: 1384-1394
publication: Dalton Transactions
publication_identifier:
issn:
- 1477-9226
- 1477-9234
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Influence of different ester side groups in polymers on the vapor phase infiltration
with trimethyl aluminum
type: journal_article
user_id: '71051'
volume: 51
year: '2021'
...
---
_id: '29936'
author:
- first_name: Arjun
full_name: Ramaswami, Arjun
id: '49171'
last_name: Ramaswami
orcid: https://orcid.org/0000-0002-0909-1178
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for
Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In:
Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21'
apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the
Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21
bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing}, DOI={10.1007/978-3-030-79025-7_21},
booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications},
publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter,
Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }'
chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and
Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.'
ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design
Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,”
in Applied Reconfigurable Computing. Architectures, Tools, and Applications,
Cham: Springer International Publishing, 2021.'
mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT
Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International
Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International Publishing,
Cham, 2021.'
conference:
name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and
Applications
date_created: 2022-02-21T14:22:01Z
date_updated: 2023-09-26T11:40:45Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1007/978-3-030-79025-7_21
language:
- iso: eng
place: Cham
publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications
publication_identifier:
isbn:
- '9783030790240'
- '9783030790257'
issn:
- 0302-9743
- 1611-3349
publication_status: published
publisher: Springer International Publishing
quality_controlled: '1'
status: public
title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for
High-Performance Computing
type: book_chapter
user_id: '15278'
year: '2021'
...
---
_id: '19680'
abstract:
- lang: eng
text: This is the second part of a project on the foundations of first-principle
calculations of the electron transport in crystals at finite temperatures, aiming
at a predictive first-principles platform that combines ab-initio molecular dynamics
(AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered
crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP),
where Ω is the configuration space of the atomic degrees of freedom, G is the
space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
atomic-orbitals based formalism without breaking the covariance of the physical
observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
its self-averaging property and derive an optimal finite-volume approximation
for it. We also describe a numerical innovation that made possible AIMD simulations
with longer orbits and elaborate on the details of our simulations. Lastly, we
present numerical results on the transport coefficients of crystal silicon at
different temperatures.
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Emil
full_name: Prodan, Emil
last_name: Prodan
citation:
ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290'
apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from
first principles II: Transport coefficients. Annals of Physics, 421,
168290. https://doi.org/10.1016/j.aop.2020.168290'
bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290},
journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
Prodan, Emil}, year={2020}, pages={168290} }'
chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
from First Principles II: Transport Coefficients.” Annals of Physics 421
(2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.'
ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.'
mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.'
short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: ' 421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
issn:
- 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...
---
_id: '19823'
abstract:
- lang: eng
text: 'Individual grains of chalcopyrite solar cell absorbers can facet in different
crystallographic directions at their surfaces. To gain a deeper understanding
of the junction formation in these devices, we correlate variations in the surface
facet orientation with the defect electronic properties. We use a combined analytical
approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy,
and electron back scatter diffraction (EBSD), where we perform these experiments
on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well
below 50 nm. The topography of the absorber surfaces indicates two main morphological
features: micro-faceted, long basalt-like columns and their short nano-faceted
terminations. Our STS results reveal that the long columns exhibit spectral signatures
typical for the presence of pronounced oxidation-induced surface dipoles in conjunction
with an increased density of electronic defect levels. In contrast, the nano-faceted
terminations of the basalt-like columns are largely passivated in terms of electronic
defect levels within the band gap region. Corresponding crystallographic data
based on EBSD experiments show that the surface of the basalt-like columns can
be assigned to intrinsically polar facet orientations, while the passivated terminations
are assigned to non-polar planes. Ab-initio calculations suggest that the polar
surfaces are more prone to oxidation and resulting O-induced defects, in comparison
to non-polar planes. Our results emphasize the correlation between morphology,
surface facet orientations and surface electronic properties. Furthermore, this
work aids in gaining a fundamental understanding of oxidation induced lateral
inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film
solar cells.'
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Hauke
full_name: Conradi, Hauke
last_name: Conradi
- first_name: Sudhir
full_name: K. Sahoo, Sudhir
last_name: K. Sahoo
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Christian
full_name: A. Kaufmann, Christian
last_name: A. Kaufmann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Daniel
full_name: Abou-Ras, Daniel
last_name: Abou-Ras
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level
density and dipole layer formation at the surface of polycrystalline CuInSe2 thin
films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
apa: Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne,
T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and
dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta
Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028
bibtex: '@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020,
title={Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028},
journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K.
Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and
Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }'
chicago: Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian
A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig.
“Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation
at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia
200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
ieee: A. Elizabeth et al., “Correlating facet orientation, defect-level density
and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,”
Acta Materialia, vol. 200, 2020.
mla: Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density
and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”
Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
short: A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne,
H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
date_created: 2020-10-01T09:19:55Z
date_updated: 2022-01-06T06:54:13Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.actamat.2020.09.028
intvolume: ' 200'
keyword:
- Chalcopyrite absorber
- Scanning tunneling spectroscopy
- Electron backscatter diffraction
- Density functional theory
- Surface dipole
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Acta Materialia
publication_identifier:
issn:
- 1359-6454
status: public
title: Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films
type: journal_article
user_id: '71692'
volume: 200
year: '2020'
...
---
_id: '21239'
abstract:
- lang: eng
text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is
a promising alternative route for an NH3 synthesis at ambient conditions to the
conventional high temperature and pressure Haber--Bosch process without the need
for hydrogen gas. Single metal ions or atoms are attractive candidates for the
catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement
of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance
relationships and mechanisms of N2 activation in such structures. Here, we report
density functional theory studies on the NRR catalyzed by single Au and Fe atoms
supported in graphitic C2N materials. Our results show that the metal atoms present
in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction
by strong adsorption and activation of N2. We further demonstrate that a lower
onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N
is theoretically predicted to be a potentially better NRR catalyst at ambient
conditions than Au--C2N owing to the larger adsorption energy of N2 molecules.
Furthermore, we have experimentally shown that single sites of Au and Fe supported
on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast
to our theoretical results, the Au-based catalyst performed slightly better with
a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of
8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is
due to the competitive hydrogen evolution reaction and higher desorption energy
of ammonia.
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Qing
full_name: Qin, Qing
last_name: Qin
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne,
T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10),
10061–10069. https://doi.org/10.1021/acsaem.0c01740
bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740},
number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical
Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus
and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069}
}'
chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin
Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.'
ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne,
“Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on
Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no.
10, pp. 10061–10069, 2020.
mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69,
doi:10.1021/acsaem.0c01740.
short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS
Applied Energy Materials 3 (2020) 10061–10069.
date_created: 2021-02-16T10:49:02Z
date_updated: 2022-01-06T06:54:50Z
department:
- _id: '304'
doi: 10.1021/acsaem.0c01740
intvolume: ' 3'
issue: '10'
language:
- iso: eng
page: 10061-10069
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Energy Materials
publisher: American Chemical Society
status: public
title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon
type: journal_article
user_id: '71692'
volume: 3
year: '2020'
...
---
_id: '21241'
abstract:
- lang: eng
text: In this work, a high-throughput screening of binary and ternary pnictide-
and halide-based compounds is performed to identify promising p-type transparent
conductors. Our investigation profits from the emergence of open-access databases
based on ab-initio results. The band gap, stability, hole effective mass, and
p-type dopability are employed for the materials screening and the validity of
these descriptors is discussed. Among the final candidates, BaSiN2 is the most
promising compound.
author:
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening
of nitrogen-, phosphorous- and halide-containing materials as p-type transparent
conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762'
apa: 'Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., & Kühne,
T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing
materials as p-type transparent conductors. Journal of Physics: Materials,
4(1), 015004. https://doi.org/10.1088/2515-7639/abc762'
bibtex: '@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual
screening of nitrogen-, phosphorous- and halide-containing materials as p-type
transparent conductors}, volume={4}, DOI={10.1088/2515-7639/abc762},
number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing},
author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini,
S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }'
chicago: 'Wiebeler, Hendrik, Ramya Kormath Madam Raghupathy, S. Hossein Mirhosseini,
and Thomas Kühne. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing
Materials as p-Type Transparent Conductors.” Journal of Physics: Materials
4, no. 1 (2020): 015004. https://doi.org/10.1088/2515-7639/abc762.'
ieee: 'H. Wiebeler, R. Kormath Madam Raghupathy, S. H. Mirhosseini, and T. Kühne,
“Virtual screening of nitrogen-, phosphorous- and halide-containing materials
as p-type transparent conductors,” Journal of Physics: Materials, vol.
4, no. 1, p. 015004, 2020.'
mla: 'Wiebeler, Hendrik, et al. “Virtual Screening of Nitrogen-, Phosphorous- and
Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics:
Materials, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:10.1088/2515-7639/abc762.'
short: 'H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal
of Physics: Materials 4 (2020) 015004.'
date_created: 2021-02-16T11:31:07Z
date_updated: 2022-01-06T06:54:51Z
doi: 10.1088/2515-7639/abc762
intvolume: ' 4'
issue: '1'
language:
- iso: eng
page: '015004'
publication: 'Journal of Physics: Materials'
publisher: '{IOP} Publishing'
status: public
title: Virtual screening of nitrogen-, phosphorous- and halide-containing materials
as p-type transparent conductors
type: journal_article
user_id: '71692'
volume: 4
year: '2020'
...
---
_id: '17379'
author:
- first_name: 'Sudhir '
full_name: 'Kumar Sahoo, Sudhir '
last_name: Kumar Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Sam
full_name: Azadi, Sam
last_name: Azadi
- first_name: 'Zhenzhe '
full_name: 'Zhang, Zhenzhe '
last_name: Zhang
- first_name: ' Nadezda '
full_name: 'V Tarakina, Nadezda '
last_name: V Tarakina
- first_name: 'Martin '
full_name: 'Oschatz, Martin '
last_name: Oschatz
- first_name: 'Rustam '
full_name: 'Z. Khaliullin, Rustam '
last_name: Z. Khaliullin
- first_name: ' Markus '
full_name: 'Antonietti, Markus '
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption
in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1).
doi:10.1038/s41598-020-62638-z
apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda
, Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z
bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020,
title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials},
volume={10}, DOI={10.1038/s41598-020-62638-z},
number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske,
Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and
Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne,
Thomas}, year={2020} }'
chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V
Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas
Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”
Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
ieee: S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1,
2020.
mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen
Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M.
Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10
(2020).
date_created: 2020-07-14T09:31:03Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1038/s41598-020-62638-z
intvolume: ' 10'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
type: journal_article
user_id: '71692'
volume: 10
year: '2020'
...
---
_id: '19844'
abstract:
- lang: eng
text: The defect-electronic properties of {112} microfaceted surfaces of epitaxially
grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and
photoelectron spectroscopy techniques after various surface treatments. The intrinsic
CuInSe2 surface is found to be largely passivated in terms of electronic defect
levels in the band-gap region. However, surface oxidation leads to an overall
high density of defect levels in conjunction with a considerable net surface dipole,
which persists even after oxide removal. Yet, a subsequent annealing under vacuum
restores the initial condition. Such oxidation/reduction cycles are reversible
for many times providing robust control of the surface and interface properties
in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively
adsorbs and subsequently diffuses to a subsurface site is proposed as the initial
step of the observed dipole formation. Our results emphasize the relevance of
oxidation-induced dipole effects at the thin film surface and provide a comprehensive
understanding toward passivation strategies of these surfaces.
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: David
full_name: Lockhorn, David
last_name: Lockhorn
- first_name: Alexander
full_name: Timmer, Alexander
last_name: Timmer
- first_name: Nabi
full_name: Aghdassi, Nabi
last_name: Aghdassi
- first_name: Helmut
full_name: Zacharias, Helmut
last_name: Zacharias
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Susanne
full_name: Siebentritt, Susanne
last_name: Siebentritt
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their
reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials.
2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
apa: Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias,
H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction
cycles and their reversible effect on the dipole formation at CuInSe2 surfaces.
Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401
bibtex: '@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020,
title={ Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth,
Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi,
Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini,
Hossein and Mönig, Harry}, year={2020}, pages={063401} }'
chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi
Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini,
and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the
Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401.
https://doi.org/10.1103/PhysRevMaterials.4.063401.'
ieee: 'A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible
effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials,
vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.'
mla: Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible
Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials,
vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
short: A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias,
T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020)
063401.
date_created: 2020-10-02T09:16:41Z
date_updated: 2022-07-21T09:32:16Z
department:
- _id: '304'
doi: 10.1103/PhysRevMaterials.4.063401
intvolume: ' 4'
language:
- iso: eng
page: '063401'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. Materials
publisher: American Physical Society
status: public
title: ' Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces'
type: journal_article
user_id: '71051'
volume: 4
year: '2020'
...
---
_id: '21112'
abstract:
- lang: eng
text: Photovoltaics is one of the most promising and fastest-growing renewable energy
technologies. Although the price-performance ratio of solar cells has improved
significantly over recent years{,} further systematic investigations are needed
to achieve higher performance and lower cost for future solar cells. In conjunction
with experiments{,} computer simulations are powerful tools to investigate the
thermodynamics and kinetics of solar cells. Over the last few years{,} we have
developed and employed advanced computational techniques to gain a better understanding
of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,}
we have utilized state-of-the-art data-driven science and machine learning for
the development of photovoltaic materials. In this Perspective{,} we review our
results along with a survey of the field.
author:
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M,
Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem
Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H.,
Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based
solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K
bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020,
title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22},
DOI={10.1039/D0CP04712K}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini,
S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler,
Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701}
}'
chicago: 'Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo,
Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of
Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701.
https://doi.org/10.1039/D0CP04712K.'
ieee: 'S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler,
M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”
Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.'
mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based
Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry,
2020, pp. 26682–701, doi:10.1039/D0CP04712K.
short: S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M.
Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
date_created: 2021-01-29T15:21:45Z
date_updated: 2022-07-21T09:34:02Z
department:
- _id: '304'
doi: 10.1039/D0CP04712K
intvolume: ' 22'
language:
- iso: eng
page: 26682-26701
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: In silico investigation of Cu(In,Ga)Se2-based solar cells
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...