---
_id: '33680'
article_number: '144106'
author:
- first_name: Ehsan Rahmatizad
full_name: Khajehpasha, Ehsan Rahmatizad
last_name: Khajehpasha
- first_name: Jonas A.
full_name: Finkler, Jonas A.
last_name: Finkler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
citation:
ama: 'Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration
via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106'
apa: 'Khajehpasha, E. R., Finkler, J. A., Kühne, T., & Ghasemi, A. (2022). CENT2:
Improved charge equilibration via neural network technique. Physical Review
B, 105(14), Article 144106. https://doi.org/10.1103/physrevb.105.144106'
bibtex: '@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved
charge equilibration via neural network technique}, volume={105}, DOI={10.1103/physrevb.105.144106},
number={14144106}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne,
Thomas and Ghasemi, Alireza}, year={2022} }'
chicago: 'Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza
Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.”
Physical Review B 105, no. 14 (2022). https://doi.org/10.1103/physrevb.105.144106.'
ieee: 'E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CENT2: Improved
charge equilibration via neural network technique,” Physical Review B,
vol. 105, no. 14, Art. no. 144106, 2022, doi: 10.1103/physrevb.105.144106.'
mla: 'Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration
via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106,
American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.'
short: E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105
(2022).
date_created: 2022-10-11T08:13:47Z
date_updated: 2022-10-11T08:14:01Z
department:
- _id: '613'
doi: 10.1103/physrevb.105.144106
intvolume: ' 105'
issue: '14'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: 'CENT2: Improved charge equilibration via neural network technique'
type: journal_article
user_id: '71051'
volume: 105
year: '2022'
...
---
_id: '33686'
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: Himanshu
full_name: Phirke, Himanshu
last_name: Phirke
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Jean-Nicolas
full_name: Audinot, Jean-Nicolas
last_name: Audinot
- first_name: Tom
full_name: Wirtz, Tom
last_name: Wirtz
- first_name: Alex
full_name: Redinger, Alex
last_name: Redinger
- first_name: Christian A.
full_name: Kaufmann, Christian A.
last_name: Kaufmann
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental
Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell
Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112.
doi:10.1021/acsami.2c08257
apa: Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N.,
Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., & Mönig, H. (2022).
Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated
Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &
Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257
bibtex: '@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et
al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects
in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29},
journal={ACS Applied Materials & Interfaces}, publisher={American Chemical
Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu
and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and
Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.},
year={2022}, pages={34101–34112} }'
chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas
Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental
Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell
Absorbers.” ACS Applied Materials & Interfaces 14, no. 29 (2022):
34101–12. https://doi.org/10.1021/acsami.2c08257.'
ieee: 'A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced
Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,”
ACS Applied Materials & Interfaces, vol. 14, no. 29, pp. 34101–34112,
2022, doi: 10.1021/acsami.2c08257.'
mla: Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced
Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.”
ACS Applied Materials & Interfaces, vol. 14, no. 29, American Chemical
Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.
short: A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot,
T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials
& Interfaces 14 (2022) 34101–34112.
date_created: 2022-10-11T08:18:45Z
date_updated: 2022-10-11T08:19:07Z
department:
- _id: '613'
doi: 10.1021/acsami.2c08257
intvolume: ' 14'
issue: '29'
keyword:
- General Materials Science
language:
- iso: eng
page: 34101-34112
publication: ACS Applied Materials & Interfaces
publication_identifier:
issn:
- 1944-8244
- 1944-8252
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated
Cu(In,Ga)Se2 Solar Cell Absorbers
type: journal_article
user_id: '71051'
volume: 14
year: '2022'
...
---
_id: '33689'
article_number: '2203954'
author:
- first_name: Mohit
full_name: Raghuwanshi, Mohit
last_name: Raghuwanshi
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Giovanna
full_name: Sozzi, Giovanna
last_name: Sozzi
- first_name: Ana
full_name: Kanevce, Ana
last_name: Kanevce
- 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: 0000-0001-6179-1545
- first_name: Roland
full_name: Wuerz, Roland
last_name: Wuerz
- first_name: Oana
full_name: Cojocaru‐Mirédin, Oana
last_name: Cojocaru‐Mirédin
citation:
ama: Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties
of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
apa: Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini,
H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior
Properties of Internal Interfaces in Cu(In,Ga)Se 2
Thin‐Film Solar Cells. Advanced Materials, 34(37), Article
2203954. https://doi.org/10.1002/adma.202203954
bibtex: '@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022,
title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se
2 Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954},
journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and
Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini,
Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }'
chicago: Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas
Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints
Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se
2 Thin‐Film Solar Cells.” Advanced Materials 34,
no. 37 (2022). https://doi.org/10.1002/adma.202203954.
ieee: 'M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties
of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022,
doi: 10.1002/adma.202203954.'
mla: Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of
Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022,
doi:10.1002/adma.202203954.
short: M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini,
R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
date_created: 2022-10-11T08:21:08Z
date_updated: 2022-10-11T08:21:29Z
department:
- _id: '613'
doi: 10.1002/adma.202203954
intvolume: ' 34'
issue: '37'
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
publication: Advanced Materials
publication_identifier:
issn:
- 0935-9648
- 1521-4095
publication_status: published
publisher: Wiley
status: public
title: Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells
type: journal_article
user_id: '71051'
volume: 34
year: '2022'
...
---
_id: '33690'
author:
- first_name: Josefa
full_name: Ibaceta-Jaña, Josefa
last_name: Ibaceta-Jaña
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Alexander S.
full_name: Novikov, Alexander S.
last_name: Novikov
- 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
- first_name: Bernd
full_name: Szyszka, Bernd
last_name: Szyszka
- first_name: Markus R.
full_name: Wagner, Markus R.
last_name: Wagner
- first_name: Ruslan
full_name: Muydinov, Ruslan
last_name: Muydinov
citation:
ama: Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites
Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226.
doi:10.1021/acs.jpcc.2c02984
apa: Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka,
B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites
Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38),
16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984
bibtex: '@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022,
title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126},
DOI={10.1021/acs.jpcc.2c02984},
number={38}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and
Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka,
Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226}
}'
chicago: 'Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini,
Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide
Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry
C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.'
ieee: 'J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen
Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226,
2022, doi: 10.1021/acs.jpcc.2c02984.'
mla: Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen
Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American
Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.
short: J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka,
M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
date_created: 2022-10-11T08:21:47Z
date_updated: 2022-10-11T08:22:03Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.2c02984
intvolume: ' 126'
issue: '38'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 16215-16226
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: Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?
type: journal_article
user_id: '71051'
volume: 126
year: '2022'
...
---
_id: '33683'
article_number: '107191'
author:
- first_name: Enrico
full_name: Lepre, Enrico
last_name: Lepre
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Michal
full_name: Nowakowski, Michal
last_name: Nowakowski
- first_name: Ernesto
full_name: Scoppola, Ernesto
last_name: Scoppola
- first_name: Ivo
full_name: Zizak, Ivo
last_name: Zizak
- first_name: Tobias
full_name: Heil, Tobias
last_name: Heil
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Nieves
full_name: López-Salas, Nieves
last_name: López-Salas
- first_name: Josep
full_name: Albero, Josep
last_name: Albero
citation:
ama: Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional
CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191
apa: Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T.,
Kühne, T., Antonietti, M., López-Salas, N., & Albero, J. (2022). Ni-based
electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano
Energy, 97, Article 107191. https://doi.org/10.1016/j.nanoen.2022.107191
bibtex: '@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022,
title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to
formic acid}, volume={97}, DOI={10.1016/j.nanoen.2022.107191},
number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre,
Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto
and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas,
Nieves and Albero, Josep}, year={2022} }'
chicago: Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola,
Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and
Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction
to Formic Acid.” Nano Energy 97 (2022). https://doi.org/10.1016/j.nanoen.2022.107191.
ieee: 'E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2
reduction reaction to formic acid,” Nano Energy, vol. 97, Art. no. 107191,
2022, doi: 10.1016/j.nanoen.2022.107191.'
mla: Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction
Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022,
doi:10.1016/j.nanoen.2022.107191.
short: E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne,
M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
date_created: 2022-10-11T08:16:30Z
date_updated: 2022-10-11T08:16:47Z
department:
- _id: '613'
doi: 10.1016/j.nanoen.2022.107191
intvolume: ' 97'
keyword:
- Electrical and Electronic Engineering
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
language:
- iso: eng
publication: Nano Energy
publication_identifier:
issn:
- 2211-2855
publication_status: published
publisher: Elsevier BV
status: public
title: Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic
acid
type: journal_article
user_id: '71051'
volume: 97
year: '2022'
...
---
_id: '33688'
author:
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved
THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular
Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905
apa: Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi,
M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions
distinctly modify intermolecular interactions of water. LibreCat University.
https://doi.org/10.5281/ZENODO.6514905
bibtex: '@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved
THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular
interactions of water}, DOI={10.5281/ZENODO.6514905},
publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen
Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen},
year={2022} }'
chicago: Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf,
Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals
That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.
LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905.
ieee: V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi,
Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly
modify intermolecular interactions of water. LibreCat University, 2022.
mla: Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That
Cations and Anions Distinctly Modify Intermolecular Interactions of Water.
LibreCat University, 2022, doi:10.5281/ZENODO.6514905.
short: V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time
Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify
Intermolecular Interactions of Water, LibreCat University, 2022.
date_created: 2022-10-11T08:20:25Z
date_updated: 2022-10-11T08:20:45Z
department:
- _id: '613'
doi: 10.5281/ZENODO.6514905
publisher: LibreCat University
status: public
title: Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly
modify intermolecular interactions of water
type: research_data
user_id: '71051'
year: '2022'
...
---
_id: '33691'
abstract:
- lang: eng
text: Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate
gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness.
The films were differentiated in terms of porosity and roughness. The XPS N1s
core levels of the N2 gas in presence of the SiO2 samples showed variations in
width, binding energy and line shape. The width correlated with the surface charge
induced in the dielectric films upon X-ray irradiation. The observed different
binding energies observed for the N1s peak can only partly be associated with
intrinsic work function differences between the samples, opening the possibility
that the effect of physisorption at room temperature could be detected by a shift
in the measured binding energy. However, the signals also show an increasing asymmetry
with rising surface charge. This might be associated with the formation of vertical
electrical gradients within the dielectric porous thin films, which complicates
the assignment of binding energy positions to specific surface-related effects.
With the support of Monte Carlo and first principles density functional theory
calculations, the observed shifts were discussed in terms of the possible formation
of transitory dipoles upon N2 physisorption within the porous SiO2 films.
article_number: '154525'
article_type: original
author:
- first_name: Teresa
full_name: de los Arcos, Teresa
last_name: de los Arcos
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Varun
full_name: Raj Damerla, Varun
last_name: Raj Damerla
- first_name: Sabrina
full_name: Kollmann, Sabrina
last_name: Kollmann
- first_name: Pascal
full_name: Vieth, Pascal
last_name: Vieth
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation
of gas core levels for the determination of gas-solid interactions within dielectric
porous films by ambient pressure XPS. Applied Surface Science. 2022;604.
doi:10.1016/j.apsusc.2022.154525
apa: de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S.,
Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in
the interpretation of gas core levels for the determination of gas-solid interactions
within dielectric porous films by ambient pressure XPS. Applied Surface Science,
604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525
bibtex: '@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022,
title={Challenges in the interpretation of gas core levels for the determination
of gas-solid interactions within dielectric porous films by ambient pressure XPS},
volume={604}, DOI={10.1016/j.apsusc.2022.154525},
number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de
los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla,
Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne,
Thomas and Grundmeier, Guido}, year={2022} }'
chicago: Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla,
Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier.
“Challenges in the Interpretation of Gas Core Levels for the Determination of
Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.”
Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.
ieee: 'T. de los Arcos et al., “Challenges in the interpretation of gas core
levels for the determination of gas-solid interactions within dielectric porous
films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art.
no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.'
mla: de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core
Levels for the Determination of Gas-Solid Interactions within Dielectric Porous
Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525,
Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
short: T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P.
Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
date_created: 2022-10-11T08:22:25Z
date_updated: 2023-03-03T11:32:04Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '302'
- _id: '304'
doi: 10.1016/j.apsusc.2022.154525
intvolume: ' 604'
keyword:
- Surfaces
- Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
publication: Applied Surface Science
publication_identifier:
issn:
- 0169-4332
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Challenges in the interpretation of gas core levels for the determination of
gas-solid interactions within dielectric porous films by ambient pressure XPS
type: journal_article
user_id: '23547'
volume: 604
year: '2022'
...
---
_id: '33685'
abstract:
- lang: eng
text: In the spatial confinement of cylindrical mesopores with diameters of a few
nanometers, water molecules experience restrictions in hydrogen bonding. This
leads to a different behavior regarding the molecular orientational freedom (‘structure
of water') compared to the bulk liquid state. In addition to the pore size, the
behavior is also strongly affected by the strength of the pore wall-to-water interactions,
that is, the pore wall polarity. In this work, this is studied both experimentally
and theoretically. The surface polarity of mesoporous silica (SiO2) is modified
by functionalization with trimethylsilyl moieties, resulting in a change from
a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized
by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy
to investigate pore wall-to-water interactions leading to different structures
of water in the mesopore. Furthermore, the water's structure is studied theoretically
to gain deeper insight into the interfacial interactions. For this purpose, the
structure of water is analyzed by pairing densities, coordination, and angular
distributions with a novel adaptation of surface-specific sum-frequency generation
calculation for pore environments.
article_number: '2200245'
article_type: original
author:
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Marc
full_name: Hartmann, Marc
last_name: Hartmann
- first_name: Naveen
full_name: Kaliannan, Naveen
last_name: Kaliannan
- first_name: Waldemar
full_name: Keil, Waldemar
last_name: Keil
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
citation:
ama: Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20).
doi:10.1002/admi.202200245
apa: Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T.,
& Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence
of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20),
Article 2200245. https://doi.org/10.1002/admi.202200245
bibtex: '@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The
Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity},
volume={9}, DOI={10.1002/admi.202200245},
number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley},
author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan,
Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022}
}'
chicago: Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan,
Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica
Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces
9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.
ieee: 'C. Weinberger et al., “The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity,” Advanced Materials Interfaces,
vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.'
mla: Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores –
Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol.
9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M.
Tiemann, Advanced Materials Interfaces 9 (2022).
date_created: 2022-10-11T08:17:57Z
date_updated: 2023-03-03T11:33:24Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '304'
doi: 10.1002/admi.202200245
intvolume: ' 9'
issue: '20'
keyword:
- Mechanical Engineering
- Mechanics of Materials
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245
oa: '1'
publication: Advanced Materials Interfaces
publication_identifier:
issn:
- 2196-7350
- 2196-7350
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
type: journal_article
user_id: '23547'
volume: 9
year: '2022'
...
---
_id: '33493'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2022-09-28T05:25:10Z
date_updated: 2023-07-28T08:03:41Z
department:
- _id: '27'
- _id: '518'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '24135'
year: '2022'
...
---
_id: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- 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
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33226'
abstract:
- lang: eng
text: A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
ground-state energy problem on gate-based quantum computers is presented. This
approach is based on the reduced density-matrix functional theory (RDMFT) formulation
of the electronic structure problem. For that purpose, the density-matrix functional
of the full system is decomposed into an indirectly coupled sum of density-matrix
functionals for all its subsystems using the adaptive cluster approximation to
RDMFT. The approximations involved in the decomposition and the adaptive cluster
approximation itself can be systematically converged to the exact result. The
solutions for the density-matrix functionals of the effective subsystems involves
a constrained minimization over many-particle states that are approximated by
parametrized trial states on the quantum computer similarly to the variational
quantum eigensolver. The independence of the density-matrix functionals of the
effective subsystems introduces a new level of parallelization and allows for
the computational treatment of much larger molecules on a quantum computer with
a given qubit count. In addition, for the proposed algorithm techniques are presented
to reduce the qubit count, the number of quantum programs, as well as its depth.
The evaluation of a density-matrix functional as the essential part of our approach
is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting
transmon qubits.
article_type: original
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Carsten
full_name: Bauer, Carsten
id: '90082'
last_name: Bauer
- first_name: Konstantin
full_name: Tamoev, Konstantin
id: '50177'
last_name: Tamoev
- first_name: Lukas
full_name: Mazur, Lukas
id: '90492'
last_name: Mazur
orcid: ' 0000-0001-6304-7082'
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry
on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160.
doi:10.1103/PhysRevResearch.4.033160
apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022).
Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys.
Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160
bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160},
journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade,
Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl,
Christian and Kühne, Thomas}, year={2022}, pages={033160} }'
chicago: 'Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian
Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.'
ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev.
Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.'
mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society,
2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev.
Research 4 (2022) 033160.
date_created: 2022-08-29T14:07:01Z
date_updated: 2023-08-02T15:04:22Z
department:
- _id: '27'
- _id: '518'
doi: 10.1103/PhysRevResearch.4.033160
intvolume: ' 4'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160
oa: '1'
page: '033160'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Rev. Research
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Parallel quantum chemistry on noisy intermediate-scale quantum computers
type: journal_article
user_id: '75963'
volume: 4
year: '2022'
...
---
_id: '46275'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2023-08-02T14:59:18Z
date_updated: 2023-08-02T15:00:47Z
department:
- _id: '27'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33684'
article_number: '102920'
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- 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: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based
ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel
Computing. 2022;111. doi:10.1016/j.parco.2022.102920
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic
structure-based ab-initio molecular dynamics simulations with hundreds of millions
of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et
al._2022, title={Towards electronic structure-based ab-initio molecular dynamics
simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920},
number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade,
Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt,
Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and
Kühne, Thomas and et al.}, year={2022} }'
chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt,
Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio
Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel
Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular
dynamics simulations with hundreds of millions of atoms,” Parallel Computing,
vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.'
mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing,
vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst,
S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
date_created: 2022-10-11T08:17:02Z
date_updated: 2023-08-02T15:03:55Z
department:
- _id: '613'
- _id: '27'
- _id: '518'
doi: 10.1016/j.parco.2022.102920
intvolume: ' 111'
keyword:
- Artificial Intelligence
- Computer Graphics and Computer-Aided Design
- Computer Networks and Communications
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.sciencedirect.com/science/article/pii/S0167819122000242
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Parallel Computing
publication_identifier:
issn:
- 0167-8191
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Towards electronic structure-based ab-initio molecular dynamics simulations
with hundreds of millions of atoms
type: journal_article
user_id: '75963'
volume: 111
year: '2022'
...
---
_id: '33687'
article_number: '2206405'
author:
- first_name: Mateusz
full_name: Odziomek, Mateusz
last_name: Odziomek
- first_name: Paolo
full_name: Giusto, Paolo
last_name: Giusto
- first_name: Janina
full_name: Kossmann, Janina
last_name: Kossmann
- first_name: Nadezda V.
full_name: Tarakina, Nadezda V.
last_name: Tarakina
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Salvador M.
full_name: Rivadeneira, Salvador M.
last_name: Rivadeneira
- first_name: Waldemar
full_name: Keil, Waldemar
last_name: Keil
- first_name: Claudia
full_name: Schmidt, Claudia
id: '466'
last_name: Schmidt
orcid: 0000-0003-3179-9997
- first_name: Stefano
full_name: Mazzanti, Stefano
last_name: Mazzanti
- first_name: Oleksandr
full_name: Savateev, Oleksandr
last_name: Savateev
- first_name: Lorena
full_name: Perdigón‐Toro, Lorena
last_name: Perdigón‐Toro
- first_name: Dieter
full_name: Neher, Dieter
last_name: Neher
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Nieves
full_name: López‐Salas, Nieves
last_name: López‐Salas
citation:
ama: 'Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent
Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405'
apa: 'Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira,
S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher,
D., Kühne, T., Antonietti, M., & López‐Salas, N. (2022). “Red Carbon”: A Rediscovered
Covalent Crystalline Semiconductor. Advanced Materials, 34(40),
Article 2206405. https://doi.org/10.1002/adma.202206405'
bibtex: '@article{Odziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et
al._2022, title={“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor},
volume={34}, DOI={10.1002/adma.202206405},
number={402206405}, journal={Advanced Materials}, publisher={Wiley}, author={Odziomek,
Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske,
Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia
and Mazzanti, Stefano and Savateev, Oleksandr and et al.}, year={2022} }'
chicago: 'Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina,
Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’:
A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials
34, no. 40 (2022). https://doi.org/10.1002/adma.202206405.'
ieee: 'M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline
Semiconductor,” Advanced Materials, vol. 34, no. 40, Art. no. 2206405,
2022, doi: 10.1002/adma.202206405.'
mla: 'Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline
Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022,
doi:10.1002/adma.202206405.'
short: M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira,
W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T.
Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
date_created: 2022-10-11T08:19:29Z
date_updated: 2025-10-15T15:08:17Z
department:
- _id: '613'
- _id: '315'
doi: 10.1002/adma.202206405
intvolume: ' 34'
issue: '40'
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
publication: Advanced Materials
publication_identifier:
issn:
- 0935-9648
- 1521-4095
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: '“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor'
type: journal_article
user_id: '466'
volume: 34
year: '2022'
...
---
_id: '21207'
abstract:
- lang: eng
text: Simple thermal treatment of guanine at temperatures ranging from 600 to 700
°C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared
to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates
in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while
preserving the high selectivity values and C1N1 structure. Results indicate that
these new materials show a sorption mechanism a step closer to that of natural
CO2 caption proteins and based on metal free structural cryptopores.
author:
- first_name: Janina
full_name: Kossmann, Janina
last_name: Kossmann
- first_name: Diana
full_name: Piankova, Diana
last_name: Piankova
- first_name: Nadezda
full_name: V. Tarakina, Nadezda
last_name: V. Tarakina
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Johannes
full_name: Schmidt, Johannes
last_name: Schmidt
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Nieves
full_name: López-Salas, Nieves
last_name: López-Salas
citation:
ama: Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent
materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047
apa: Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt,
J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the
concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047
bibtex: '@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021,
title={Guanine condensates as covalent materials and the concept of cryptopores},
volume={172}, DOI={https://doi.org/10.1016/j.carbon.2020.10.047},
journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina,
Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and
Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }'
chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim
Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas.
“Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon
172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.'
ieee: J. Kossmann et al., “Guanine condensates as covalent materials and
the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.
mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the
Concept of Cryptopores.” Carbon, vol. 172, 2021, pp. 497–505, doi:https://doi.org/10.1016/j.carbon.2020.10.047.
short: J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt,
M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.
date_created: 2021-02-11T15:00:58Z
date_updated: 2022-01-06T06:54:49Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.carbon.2020.10.047
intvolume: ' 172'
keyword:
- CN
- Cryptopores
- Carbon dioxide capture
language:
- iso: eng
page: 497-505
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Carbon
publication_identifier:
issn:
- 0008-6223
status: public
title: Guanine condensates as covalent materials and the concept of cryptopores
type: journal_article
user_id: '71692'
volume: 172
year: '2021'
...
---
_id: '22220'
abstract:
- lang: eng
text: Abstract Developing resource-abundant and sustainable metal-free bifunctional
oxygen electrocatalysts is essential for the practical application of zinc–air
batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active
lone pair electrons can be promising for oxygen electrocatalysts, which, however,
suffers from low catalytic activity and poor electrochemical stability. Herein,
guided by density functional theory (DFT) calculations, an efficient metal-free
electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic
carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c
can efficiently regulate the electron transfer from BP to graphitic carbon nitride
and significantly promote the OOH* adsorption on phosphorus atoms. Impressively,
the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV
at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art
among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits
a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing
the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are
assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak
power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The
acquired insights into interfacial covalent bonds pave the way for the rational
design of new and affordable metal-free catalysts.
author:
- first_name: Xia
full_name: Wang, Xia
last_name: Wang
- 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: Christine Joy
full_name: Querebillo, Christine Joy
last_name: Querebillo
- first_name: Zhongquan
full_name: Liao, Zhongquan
last_name: Liao
- first_name: Dongqi
full_name: Li, Dongqi
last_name: Li
- first_name: Kui
full_name: Lin, Kui
last_name: Lin
- first_name: Martin
full_name: Hantusch, Martin
last_name: Hantusch
- first_name: Zdeněk
full_name: Sofer, Zdeněk
last_name: Sofer
- first_name: Baohua
full_name: Li, Baohua
last_name: Li
- first_name: Ehrenfried
full_name: Zschech, Ehrenfried
last_name: Zschech
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- 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: 0000-0001-6179-1545
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent
Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen
Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D.,
Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne,
T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.
Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752
bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et
al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black
Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752},
number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam
Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi
and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech,
Ehrenfried and et al.}, year={2021}, pages={2008752} }'
chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan
Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.”
Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.'
ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials,
vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.'
mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials,
vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K.
Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini,
M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
date_created: 2021-05-21T12:38:41Z
date_updated: 2022-07-21T09:25:33Z
department:
- _id: '304'
doi: https://doi.org/10.1002/adma.202008752
intvolume: ' 33'
issue: '20'
keyword:
- 2D materials
- bifunctional oxygen electrocatalysts
- black phosphorus
- oxygen evolution reaction
- zinc–air batteries
language:
- iso: eng
page: '2008752'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advanced Materials
status: public
title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus
for Electrocatalytic Oxygen Reactions
type: journal_article
user_id: '71051'
volume: 33
year: '2021'
...
---
_id: '29700'
abstract:
- lang: eng
text: We have carried out an extensive search for stable polymorphs of carbon nitride
with C3N5 stoichiometry using the minima hopping method. Contrary to the widely
held opinion that stacked{,} planar{,} graphite-like structures are energetically
the most stable carbon nitride polymorphs for various nitrogen contents{,} we
find that this does not apply for nitrogen-rich materials owing to the high abundance
of N–N bonds. In fact{,} our results disclose novel morphologies with moieties
not previously considered for C3N5. We demonstrate that nitrogen-rich compounds
crystallize in a large variety of different structures due to particular characteristics
of their energy landscapes. The newly found low-energy structures of C3N5 have
band gaps within good agreement with the values measured in experimental studies.
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- 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: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of
nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432.
doi:10.1039/D0CP06185A'
apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem.
Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A'
bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi,
Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432}
}'
chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically
Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem.
Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.'
ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs
of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys.,
vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.'
mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich
Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal
Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.'
short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
date_created: 2022-01-31T11:00:05Z
date_updated: 2022-07-21T09:26:33Z
department:
- _id: '304'
doi: 10.1039/D0CP06185A
intvolume: ' 23'
language:
- iso: eng
page: 6422-6432
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5
study'
type: journal_article
user_id: '71051'
volume: 23
year: '2021'
...
---
_id: '33653'
author:
- first_name: Andrei
full_name: Gurinov, Andrei
last_name: Gurinov
- first_name: Benedikt
full_name: Sieland, Benedikt
last_name: Sieland
- first_name: Andrey
full_name: Kuzhelev, Andrey
last_name: Kuzhelev
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Thomas
full_name: Prisner, Thomas
last_name: Prisner
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Marc
full_name: Baldus, Marc
last_name: Baldus
- first_name: Konstantin L.
full_name: Ivanov, Konstantin L.
last_name: Ivanov
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
citation:
ama: Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing
Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie
International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
apa: Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner,
T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence
Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in
Solids. Angewandte Chemie International Edition, 60(28), 15371–15375.
https://doi.org/10.1002/anie.202103215
bibtex: '@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021,
title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids}, volume={60}, DOI={10.1002/anie.202103215},
number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley},
author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty,
Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc
and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375}
}'
chicago: 'Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty,
Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov,
and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition
60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.'
ieee: 'A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for
Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International
Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.'
mla: Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition,
vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
short: A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner,
J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International
Edition 60 (2021) 15371–15375.
date_created: 2022-10-10T08:20:45Z
date_updated: 2022-12-09T12:19:12Z
department:
- _id: '613'
doi: 10.1002/anie.202103215
intvolume: ' 60'
issue: '28'
keyword:
- General Chemistry
- Catalysis
language:
- iso: eng
page: 15371-15375
publication: Angewandte Chemie International Edition
publication_identifier:
issn:
- 1433-7851
- 1521-3773
publication_status: published
publisher: Wiley
status: public
title: Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids
type: journal_article
user_id: '60250'
volume: 60
year: '2021'
...
---
_id: '33643'
abstract:
- lang: eng
text: The origin of strong interactions between water molecules and porous
C2N surfaces is investigated by using a combination of model
materials, volumetric physisorption measurements, solid-state NMR spectroscopy,
and DFT calculations.
author:
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Ralf
full_name: Walczak, Ralf
last_name: Walczak
- first_name: Jan D.
full_name: Epping, Jan D.
last_name: Epping
- first_name: Sol
full_name: Youk, Sol
last_name: Youk
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
citation:
ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part
of carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti,
M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of
carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a
bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021,
title={When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials}, volume={9}, DOI={10.1039/d1ta05122a},
number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping,
Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas
and Oschatz, Martin}, year={2021}, pages={22563–22572} }'
chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K.
Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes
an Integral Part of Carbon – Combining Theory and Experiment to Understand the
Zeolite-like Water Adsorption Properties of Porous C2N Materials.”
Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.'
ieee: 'J. J. Heske et al., “When water becomes an integral part of carbon
– combining theory and experiment to understand the zeolite-like water adsorption
properties of porous C2N materials,” Journal of Materials Chemistry
A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.'
mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon
– Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption
Properties of Porous C2N Materials.” Journal of Materials Chemistry
A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.
short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti,
T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
date_created: 2022-10-10T08:08:53Z
date_updated: 2022-10-10T08:09:44Z
department:
- _id: '613'
doi: 10.1039/d1ta05122a
intvolume: ' 9'
issue: '39'
keyword:
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
- General Chemistry
language:
- iso: eng
page: 22563-22572
publication: Journal of Materials Chemistry A
publication_identifier:
issn:
- 2050-7488
- 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials
type: journal_article
user_id: '71051'
volume: 9
year: '2021'
...
---
_id: '33645'
abstract:
- lang: eng
text: AbstractVibrational sum-frequency generation
(vSFG) spectroscopy allows the study of the structure and dynamics of interfacial
systems. In the present work, we provide a simple recipe, based on a narrowband
IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional
vSFG spectrum of water molecules at the air–water interface. Using this technique,
to study the time-dependent spectral evolution of hydrogen-bonded and free water
molecules, we demonstrate that at the interface, the vibrational spectral dynamics
of the free OH bond is faster than that of the bonded OH mode.
article_number: '2456'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed
from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific
Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
apa: Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water
molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy.
Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4
bibtex: '@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial
water molecules revealed from two-dimensional vibrational sum-frequency generation
spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4},
number={12456}, journal={Scientific Reports}, publisher={Springer Science and
Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }'
chicago: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial
Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation
Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
ieee: 'D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules
revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”
Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.'
mla: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water
Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.”
Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business
Media LLC, 2021, doi:10.1038/s41598-021-81635-4.
short: D. Ojha, T. Kühne, Scientific Reports 11 (2021).
date_created: 2022-10-10T08:12:00Z
date_updated: 2022-10-10T08:12:16Z
department:
- _id: '613'
doi: 10.1038/s41598-021-81635-4
intvolume: ' 11'
issue: '1'
keyword:
- Multidisciplinary
language:
- iso: eng
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional
vibrational sum-frequency generation spectroscopy
type: journal_article
user_id: '71051'
volume: 11
year: '2021'
...