---
_id: '45013'
author:
- first_name: M.-A.
full_name: Codescu, M.-A.
last_name: Codescu
- first_name: T.
full_name: Kunze, T.
last_name: Kunze
- first_name: M.
full_name: Weiß, M.
last_name: Weiß
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: O.
full_name: Kornilov, O.
last_name: Kornilov
- first_name: D.
full_name: Sebastiani, D.
last_name: Sebastiani
- first_name: E. T. J.
full_name: Nibbering, E. T. J.
last_name: Nibbering
citation:
ama: Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated
by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595
apa: Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D.,
& Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated
by Amphoteric Imidazole. J. Phys. Chem. Lett., 14, 4775–4785. https://doi.org/10.1021/acs.jpclett.3c00595
bibtex: '@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast
Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={10.1021/acs.jpclett.3c00595},
journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß,
M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T.
J.}, year={2023}, pages={4775–4785} }'
chicago: 'Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani,
and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric
Imidazole.” J. Phys. Chem. Lett. 14 (2023): 4775–85. https://doi.org/10.1021/acs.jpclett.3c00595.'
ieee: 'M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated
by Amphoteric Imidazole,” J. Phys. Chem. Lett., vol. 14, pp. 4775–4785,
2023, doi: 10.1021/acs.jpclett.3c00595.'
mla: Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric
Imidazole.” J. Phys. Chem. Lett., vol. 14, 2023, pp. 4775–85, doi:10.1021/acs.jpclett.3c00595.
short: M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J.
Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:49:18Z
department:
- _id: '803'
doi: 10.1021/acs.jpclett.3c00595
extern: '1'
intvolume: ' 14'
language:
- iso: eng
page: 4775-4785
publication: J. Phys. Chem. Lett.
status: public
title: Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
type: journal_article
user_id: '100167'
volume: 14
year: '2023'
...
---
_id: '45012'
author:
- first_name: E.
full_name: Roos, E.
last_name: Roos
- first_name: D.
full_name: Sebastiani, D.
last_name: Sebastiani
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
citation:
ama: 'Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids
(BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys Chem Chem
Phys. 2023;25 (12):8755-8766. doi:10.1039/D2CP05636D'
apa: 'Roos, E., Sebastiani, D., & Brehm, M. (2023). A Force Field for Bio-Polymers
in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.
Phys. Chem. Chem. Phys., 25 (12), 8755–8766. https://doi.org/10.1039/D2CP05636D'
bibtex: '@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers
in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures},
volume={25 (12)}, DOI={10.1039/D2CP05636D},
journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm,
Martin}, year={2023}, pages={8755–8766} }'
chicago: 'Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers
in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.”
Phys. Chem. Chem. Phys. 25 (12) (2023): 8755–66. https://doi.org/10.1039/D2CP05636D.'
ieee: 'E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in
Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” Phys.
Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi: 10.1039/D2CP05636D.'
mla: 'Roos, E., et al. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF)
– Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys.,
vol. 25 (12), 2023, pp. 8755–66, doi:10.1039/D2CP05636D.'
short: E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023)
8755–8766.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:49:07Z
department:
- _id: '803'
doi: 10.1039/D2CP05636D
extern: '1'
language:
- iso: eng
page: 8755-8766
publication: Phys. Chem. Chem. Phys.
status: public
title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose
in [EMIm][OAc] / Water Mixtures'
type: journal_article
user_id: '100167'
volume: 25 (12)
year: '2023'
...
---
_id: '45011'
author:
- first_name: J.
full_name: Radicke, J.
last_name: Radicke
- first_name: E.
full_name: Roos, E.
last_name: Roos
- first_name: D.
full_name: Sebastiani, D.
last_name: Sebastiani
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: J.
full_name: Kressler, J.
last_name: Kressler
citation:
ama: Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids
as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687
apa: Radicke, J., Roos, E., Sebastiani, D., Brehm, M., & Kressler, J. (2023).
Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J. Polym. Sci.,
61 (5), 372–384. https://doi.org/10.1002/pol.20220687
bibtex: '@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based
Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={10.1002/pol.20220687},
journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D.
and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }'
chicago: 'Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based
Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci. 61 (5)
(2023): 372–84. https://doi.org/10.1002/pol.20220687.'
ieee: 'J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based
Ionic Liquids as Chiral Solvents for Cellulose,” J. Polym. Sci., vol. 61
(5), pp. 372–384, 2023, doi: 10.1002/pol.20220687.'
mla: Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.”
J. Polym. Sci., vol. 61 (5), 2023, pp. 372–84, doi:10.1002/pol.20220687.
short: J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci.
61 (5) (2023) 372–384.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:48:58Z
department:
- _id: '803'
doi: 10.1002/pol.20220687
extern: '1'
language:
- iso: eng
page: 372-384
publication: J. Polym. Sci.
status: public
title: Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose
type: journal_article
user_id: '100167'
volume: 61 (5)
year: '2023'
...
---
_id: '33679'
article_number: '085409'
author:
- first_name: Ruiming
full_name: Zhang, Ruiming
last_name: Zhang
- first_name: Wei
full_name: Ruan, Wei
last_name: Ruan
- first_name: Junyao
full_name: Yu, Junyao
last_name: Yu
- first_name: Libo
full_name: Gao, Libo
last_name: Gao
- first_name: Helmuth
full_name: Berger, Helmuth
last_name: Berger
- first_name: László
full_name: Forró, László
last_name: Forró
- first_name: Kenji
full_name: Watanabe, Kenji
last_name: Watanabe
- first_name: Takashi
full_name: Taniguchi, Takashi
last_name: Taniguchi
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Rodion V.
full_name: Belosludov, Rodion V.
last_name: Belosludov
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Mohammad Saeed
full_name: Bahramy, Mohammad Saeed
last_name: Bahramy
- first_name: Xiaoxiang
full_name: Xi, Xiaoxiang
last_name: Xi
citation:
ama: Zhang R, Ruan W, Yu J, et al. Second-harmonic generation in atomically thin
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>
and its possible origin from charge density wave transitions. Physical Review
B. 2022;105(8). doi:10.1103/physrevb.105.085409
apa: Zhang, R., Ruan, W., Yu, J., Gao, L., Berger, H., Forró, L., Watanabe, K.,
Taniguchi, T., Ranjbar, A., Belosludov, R. V., Kühne, T., Bahramy, M. S., &
Xi, X. (2022). Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>
and its possible origin from charge density wave transitions. Physical Review
B, 105(8), Article 085409. https://doi.org/10.1103/physrevb.105.085409
bibtex: '@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et
al._2022, title={Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>
and its possible origin from charge density wave transitions}, volume={105}, DOI={10.1103/physrevb.105.085409},
number={8085409}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and
Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and
Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }'
chicago: Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró,
Kenji Watanabe, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math>
and Its Possible Origin from Charge Density Wave Transitions.” Physical Review
B 105, no. 8 (2022). https://doi.org/10.1103/physrevb.105.085409.
ieee: 'R. Zhang et al., “Second-harmonic generation in atomically thin <mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>
and its possible origin from charge density wave transitions,” Physical Review
B, vol. 105, no. 8, Art. no. 085409, 2022, doi: 10.1103/physrevb.105.085409.'
mla: Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math>
and Its Possible Origin from Charge Density Wave Transitions.” Physical Review
B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409.
short: R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi,
A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B
105 (2022).
date_created: 2022-10-11T08:12:23Z
date_updated: 2022-10-11T08:12:43Z
department:
- _id: '613'
doi: 10.1103/physrevb.105.085409
intvolume: ' 105'
issue: '8'
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: Second-harmonic generation in atomically thin 1T−TiSe2
and its possible origin from charge density wave transitions
type: journal_article
user_id: '71051'
volume: 105
year: '2022'
...
---
_id: '33682'
article_number: '2110930'
author:
- first_name: Mohammad
full_name: Khazaei, Mohammad
last_name: Khazaei
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Yoon‐Gu
full_name: Kang, Yoon‐Gu
last_name: Kang
- first_name: Yunye
full_name: Liang, Yunye
last_name: Liang
- first_name: Rasoul
full_name: Khaledialidusti, Rasoul
last_name: Khaledialidusti
- first_name: Soungmin
full_name: Bae, Soungmin
last_name: Bae
- first_name: Hannes
full_name: Raebiger, Hannes
last_name: Raebiger
- first_name: Vei
full_name: Wang, Vei
last_name: Wang
- first_name: Myung Joon
full_name: Han, Myung Joon
last_name: Han
- first_name: Hiroshi
full_name: Mizoguchi, Hiroshi
last_name: Mizoguchi
- first_name: Mohammad S.
full_name: Bahramy, Mohammad S.
last_name: Bahramy
- 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: Kaoru
full_name: Ohno, Kaoru
last_name: Ohno
- first_name: Hideo
full_name: Hosono, Hideo
last_name: Hosono
citation:
ama: 'Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V
Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals,
and Topological Insulators. Advanced Functional Materials. 2022;32(20).
doi:10.1002/adfm.202110930'
apa: 'Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S.,
Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T.,
Belosludov, R. V., Ohno, K., & Hosono, H. (2022). Electronic Structures of
Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac
Semimetals, and Topological Insulators. Advanced Functional Materials,
32(20), Article 2110930. https://doi.org/10.1002/adfm.202110930'
bibtex: '@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et
al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds:
A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators},
volume={32}, DOI={10.1002/adfm.202110930},
number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley},
author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye
and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei
and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }'
chicago: 'Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti,
Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element
Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and
Topological Insulators.” Advanced Functional Materials 32, no. 20 (2022).
https://doi.org/10.1002/adfm.202110930.'
ieee: 'M. Khazaei et al., “Electronic Structures of Group III–V Element Haeckelite
Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological
Insulators,” Advanced Functional Materials, vol. 32, no. 20, Art. no. 2110930,
2022, doi: 10.1002/adfm.202110930.'
mla: 'Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite
Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological
Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley,
2022, doi:10.1002/adfm.202110930.'
short: M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H.
Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov,
K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
date_created: 2022-10-11T08:15:11Z
date_updated: 2022-10-11T08:15:28Z
department:
- _id: '613'
doi: 10.1002/adfm.202110930
intvolume: ' 32'
issue: '20'
keyword:
- Electrochemistry
- Condensed Matter Physics
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Advanced Functional Materials
publication_identifier:
issn:
- 1616-301X
- 1616-3028
publication_status: published
publisher: Wiley
status: public
title: 'Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel
Family of Semiconductors, Dirac Semimetals, and Topological Insulators'
type: journal_article
user_id: '71051'
volume: 32
year: '2022'
...
---
_id: '33676'
author:
- first_name: Bertram
full_name: Schulze Lammers, Bertram
last_name: Schulze Lammers
- first_name: Nieves
full_name: López-Salas, Nieves
last_name: López-Salas
- first_name: Julya
full_name: Stein Siena, Julya
last_name: Stein Siena
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Damla
full_name: Yesilpinar, Damla
last_name: Yesilpinar
- 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: Harald
full_name: Fuchs, Harald
last_name: Fuchs
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification
of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular
Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
apa: Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar,
D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., & Mönig, H. (2022).
Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated
Supramolecular Networks. ACS Nano, 16(9), 14284–14296. https://doi.org/10.1021/acsnano.2c04439
bibtex: '@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022,
title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within
Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439},
number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze
Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini,
Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and
Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296}
}'
chicago: 'Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein
Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs,
Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single
Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS
Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.'
ieee: 'B. Schulze Lammers et al., “Real-Space Identification of Non-Noble
Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,”
ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.'
mla: Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single
Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS
Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96,
doi:10.1021/acsnano.2c04439.
short: B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar,
J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
date_created: 2022-10-11T08:09:28Z
date_updated: 2022-10-11T08:09:52Z
department:
- _id: '613'
doi: 10.1021/acsnano.2c04439
intvolume: ' 16'
issue: '9'
keyword:
- General Physics and Astronomy
- General Engineering
- General Materials Science
language:
- iso: eng
page: 14284-14296
publication: ACS Nano
publication_identifier:
issn:
- 1936-0851
- 1936-086X
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within
Metal-Coordinated Supramolecular Networks
type: journal_article
user_id: '71051'
volume: 16
year: '2022'
...
---
_id: '33678'
abstract:
- lang: eng
text: 'Accelerated chemistry at the interface with water has received increasing
attention. The mechanisms behind the enhanced reactivity On-Water are not yet
clear. In this work we use a Langevin scheme in the spirit of second generation
Car-Parrinello to accelerate the second-order density functional Tight-Binding
(DFTB2) method in order to investigate the free energy of two Diels-Alder reaction
On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate.
The only difference between the reactants is the substitution of a carbonyl oxygen
for a thiocarbonyl sulfur, making possible the distinction between them as strong
and weak hydrogen-bond acceptors. We find a different mechanism for the reaction
during the transition states and uncover the role of hydrogen bonds along with
the reaction path. Our results suggest that acceleration of Diels-Alder reactions
do not arise from an increased number of hydrogen bonds at the transition state
and charge transfer plays a significant role. However, the presence of water and
hydrogen-bonds is determinant for the catalysis of these reactions.'
author:
- first_name: Andres
full_name: Henao Aristizabal, Andres
id: '67235'
last_name: Henao Aristizabal
- first_name: Yomna
full_name: Gohar, Yomna
last_name: Gohar
- first_name: René
full_name: Whilhelm, René
last_name: Whilhelm
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen
Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical
and Free Energy Calculations. Published online 2022.'
apa: 'Henao Aristizabal, A., Gohar, Y., Whilhelm, R., & Kühne, T. (2022). On
the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction
On-Water: Semiempirical and Free Energy Calculations. American Chemical Society
(ACS).'
bibtex: '@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role
of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water:
Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society
(ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René
and Kühne, Thomas}, year={2022} }'
chicago: 'Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne.
“On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction
On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society
(ACS), 2022.'
ieee: 'A. Henao Aristizabal, Y. Gohar, R. Whilhelm, and T. Kühne, “On the Role of
Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water:
Semiempirical and Free Energy Calculations.” American Chemical Society (ACS),
2022.'
mla: 'Henao Aristizabal, Andres, et al. On the Role of Hydrogen Bond Strength
and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free
Energy Calculations. American Chemical Society (ACS), 2022.'
short: A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
date_created: 2022-10-11T08:11:10Z
date_updated: 2022-10-11T08:11:23Z
department:
- _id: '613'
language:
- iso: eng
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder
Reaction On-Water: Semiempirical and Free Energy Calculations.'
type: preprint
user_id: '71051'
year: '2022'
...
---
_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: '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: 2023-02-06T11:59:11Z
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
status: public
title: '“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor'
type: journal_article
user_id: '466'
volume: 34
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: '45007'
author:
- first_name: Y.
full_name: Yang, Y.
last_name: Yang
- first_name: J.
full_name: Cheramy, J.
last_name: Cheramy
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: Y.
full_name: Xu, Y.
last_name: Xu
citation:
ama: 'Yang Y, Cheramy J, Brehm M, Xu Y. Raman Optical Activity of N-Acetyl-L-Cysteine
in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular
Dynamics Simulations. ChemPhysChem. 2022;23 (11):e202200161. doi:10.1002/cphc.202200161'
apa: 'Yang, Y., Cheramy, J., Brehm, M., & Xu, Y. (2022). Raman Optical Activity
of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model
and ab initio Molecular Dynamics Simulations. ChemPhysChem, 23 (11),
e202200161. https://doi.org/10.1002/cphc.202200161'
bibtex: '@article{Yang_Cheramy_Brehm_Xu_2022, title={Raman Optical Activity of N-Acetyl-L-Cysteine
in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular
Dynamics Simulations}, volume={23 (11)}, DOI={10.1002/cphc.202200161},
journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and
Xu, Y.}, year={2022}, pages={e202200161} }'
chicago: 'Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “Raman Optical Activity
of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model
and Ab Initio Molecular Dynamics Simulations.” ChemPhysChem 23 (11) (2022):
e202200161. https://doi.org/10.1002/cphc.202200161.'
ieee: 'Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “Raman Optical Activity of N-Acetyl-L-Cysteine
in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and ab initio Molecular
Dynamics Simulations,” ChemPhysChem, vol. 23 (11), p. e202200161, 2022,
doi: 10.1002/cphc.202200161.'
mla: 'Yang, Y., et al. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and
in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics
Simulations.” ChemPhysChem, vol. 23 (11), 2022, p. e202200161, doi:10.1002/cphc.202200161.'
short: Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:47Z
department:
- _id: '803'
doi: 10.1002/cphc.202200161
extern: '1'
language:
- iso: eng
page: e202200161
publication: ChemPhysChem
status: public
title: 'Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The
“Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations'
type: journal_article
user_id: '100167'
volume: 23 (11)
year: '2022'
...
---
_id: '45010'
author:
- first_name: R.
full_name: Chahal, R.
last_name: Chahal
- first_name: S.
full_name: Roy, S.
last_name: Roy
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: S.
full_name: Banerjee, S.
last_name: Banerjee
- first_name: V.
full_name: Bryantsev, V.
last_name: Bryantsev
- first_name: S.
full_name: Lam, S.
last_name: Lam
citation:
ama: Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep
Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
Molten Salt. JACS Au. 2022;2 (12):2693-2702. doi:10.1021/jacsau.2c00526
apa: Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., & Lam, S.
(2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering
Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au, 2 (12), 2693–2702.
https://doi.org/10.1021/jacsau.2c00526
bibtex: '@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable
Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
Molten Salt}, volume={2 (12)}, DOI={10.1021/jacsau.2c00526},
journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee,
S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }'
chicago: 'Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam.
“Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects
in LiF–NaF–ZrF4 Molten Salt.” JACS Au 2 (12) (2022): 2693–2702. https://doi.org/10.1021/jacsau.2c00526.'
ieee: 'R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable
Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
Molten Salt,” JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi: 10.1021/jacsau.2c00526.'
mla: Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range
Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au, vol. 2 (12), 2022,
pp. 2693–702, doi:10.1021/jacsau.2c00526.
short: R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2
(12) (2022) 2693–2702.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:09Z
department:
- _id: '803'
doi: 10.1021/jacsau.2c00526
extern: '1'
language:
- iso: eng
page: 2693-2702
publication: JACS Au
status: public
title: Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects
in LiF–NaF–ZrF4 Molten Salt
type: journal_article
user_id: '100167'
volume: 2 (12)
year: '2022'
...
---
_id: '45008'
author:
- first_name: S.
full_name: Taherivardanjani, S.
last_name: Taherivardanjani
- first_name: J.
full_name: Blasius, J.
last_name: Blasius
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: R.
full_name: Dötzer, R.
last_name: Dötzer
- first_name: B.
full_name: Kirchner, B.
last_name: Kirchner
citation:
ama: Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting
and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives.
J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133
apa: Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., & Kirchner, B.
(2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine
and its Phosphorus Derivatives. J. Phys. Chem. A, 126 (40), 7070–7083.
https://doi.org/10.1021/acs.jpca.2c03133
bibtex: '@article{Taherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title={Conformer
Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus
Derivatives}, volume={126 (40)}, DOI={10.1021/acs.jpca.2c03133},
journal={J. Phys. Chem. A}, author={Taherivardanjani, S. and Blasius, J. and Brehm,
Martin and Dötzer, R. and Kirchner, B.}, year={2022}, pages={7070–7083} }'
chicago: 'Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner.
“Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and
Its Phosphorus Derivatives.” J. Phys. Chem. A 126 (40) (2022): 7070–83.
https://doi.org/10.1021/acs.jpca.2c03133.'
ieee: 'S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer
Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus
Derivatives,” J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi:
10.1021/acs.jpca.2c03133.'
mla: Taherivardanjani, S., et al. “Conformer Weighting and Differently Sized Cluster
Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A,
vol. 126 (40), 2022, pp. 7070–83, doi:10.1021/acs.jpca.2c03133.
short: S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys.
Chem. A 126 (40) (2022) 7070–7083.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:36Z
department:
- _id: '803'
doi: 10.1021/acs.jpca.2c03133
extern: '1'
language:
- iso: eng
page: 7070-7083
publication: J. Phys. Chem. A
status: public
title: Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and
its Phosphorus Derivatives
type: journal_article
user_id: '100167'
volume: 126 (40)
year: '2022'
...
---
_id: '45009'
author:
- first_name: T.
full_name: Frömbgen, T.
last_name: Frömbgen
- first_name: J.
full_name: Blasius, J.
last_name: Blasius
- first_name: V.
full_name: Alizadeh, V.
last_name: Alizadeh
- first_name: A.
full_name: Chaumont, A.
last_name: Chaumont
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: B.
full_name: Kirchner, B.
last_name: Kirchner
citation:
ama: 'Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster
Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62
(22):5634-5644. doi:10.1021/acs.jcim.2c01244'
apa: 'Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., & Kirchner,
B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J. Chem. Inf.
Model., 62 (22), 5634–5644. https://doi.org/10.1021/acs.jcim.2c01244'
bibtex: '@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster
Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={10.1021/acs.jcim.2c01244},
journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh,
V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644}
}'
chicago: 'Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and
B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem.
Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.'
ieee: 'T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner,
“Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” J. Chem. Inf. Model.,
vol. 62 (22), pp. 5634–5644, 2022, doi: 10.1021/acs.jcim.2c01244.'
mla: 'Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.”
J. Chem. Inf. Model., vol. 62 (22), 2022, pp. 5634–44, doi:10.1021/acs.jcim.2c01244.'
short: T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner,
J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:22Z
department:
- _id: '803'
doi: 10.1021/acs.jcim.2c01244
extern: '1'
language:
- iso: eng
page: 5634-5644
publication: J. Chem. Inf. Model.
status: public
title: 'Cluster Analysis in Liquids: A Novel Tool in TRAVIS'
type: journal_article
user_id: '100167'
volume: 62 (22)
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: '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: '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: '29699'
author:
- first_name: S. Alireza
full_name: Ghasemi, S. Alireza
last_name: Ghasemi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107.
doi:10.1063/5.0037319
apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the
kinetic energy functional of non-interacting fermions. The Journal of Chemical
Physics, 154(7), 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={7}, journal={The
Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.},
year={2021}, pages={074107} }'
chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks
for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal
of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.'
ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic
energy functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.
short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
date_created: 2022-01-31T10:59:01Z
date_updated: 2022-01-31T10:59:48Z
department:
- _id: '304'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
language:
- iso: eng
page: '074107'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71692'
volume: 154
year: '2021'
...
---
_id: '33587'
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
last_name: Mirhosseini
- first_name: Thomas D
full_name: Kühne, Thomas D
last_name: Kühne
citation:
ama: 'Ranjbar A, Mirhosseini H, Kühne TD. 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. D. (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 D}, year={2021}
}'
chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D 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. D. 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.D. Kühne, Journal of Physics: Materials 5
(2021).'
date_created: 2022-10-09T15:25:09Z
date_updated: 2022-10-09T15:25:19Z
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: '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'
...
---
_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: '45001'
author:
- first_name: E.
full_name: Roos, E.
last_name: Roos
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
citation:
ama: 'Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) –
Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253.
doi:10.1039/D0CP04537C'
apa: 'Roos, E., & Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic
Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys.,
23, 1242–1253. https://doi.org/10.1039/D0CP04537C'
bibtex: '@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic
Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={10.1039/D0CP04537C}, journal={Phys.
Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253}
}'
chicago: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids
(BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys.
23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.'
ieee: 'E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF)
– Part 1: [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol.
23, pp. 1242–1253, 2021, doi: 10.1039/D0CP04537C.'
mla: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids
(BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys.,
vol. 23, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.'
short: E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:48Z
department:
- _id: '803'
doi: 10.1039/D0CP04537C
extern: '1'
intvolume: ' 23'
language:
- iso: eng
page: 1242-1253
publication: Phys. Chem. Chem. Phys.
status: public
title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]
/ Water Mixtures'
type: journal_article
user_id: '100167'
volume: 23
year: '2021'
...
---
_id: '45004'
author:
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: M.
full_name: Thomas, M.
last_name: Thomas
citation:
ama: Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical
Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875.
doi:10.3390/molecules26071875
apa: Brehm, M., & Thomas, M. (2021). Optimized Atomic Partial Charges and Radii
Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules,
26 (7), 1875. https://doi.org/10.3390/molecules26071875
bibtex: '@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and
Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26
(7)}, DOI={10.3390/molecules26071875},
journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875}
}'
chicago: 'Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii
Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules
26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.'
ieee: 'M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined
by Radical Voronoi Tessellation of Bulk Phase Simulations,” Molecules,
vol. 26 (7), p. 1875, 2021, doi: 10.3390/molecules26071875.'
mla: Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined
by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules,
vol. 26 (7), 2021, p. 1875, doi:10.3390/molecules26071875.
short: M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:37Z
department:
- _id: '803'
doi: 10.3390/molecules26071875
extern: '1'
language:
- iso: eng
page: '1875'
publication: Molecules
status: public
title: Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation
of Bulk Phase Simulations
type: journal_article
user_id: '100167'
volume: 26 (7)
year: '2021'
...
---
_id: '45005'
author:
- first_name: S.
full_name: Roy, S.
last_name: Roy
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: S.
full_name: Sharma, S.
last_name: Sharma
- first_name: F.
full_name: Wu, F.
last_name: Wu
- first_name: D.
full_name: Maltsev, D.
last_name: Maltsev
- first_name: P.
full_name: Halstenberg, P.
last_name: Halstenberg
- first_name: L.
full_name: Gallington, L.
last_name: Gallington
- first_name: S.
full_name: Mahurin, S.
last_name: Mahurin
- first_name: S.
full_name: Dai, S.
last_name: Dai
- first_name: A.
full_name: Ivanov, A.
last_name: Ivanov
- first_name: C.
full_name: Margulis, C.
last_name: Margulis
- first_name: V.
full_name: Bryantsev, V.
last_name: Bryantsev
citation:
ama: Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts
via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J
Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786
apa: Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington,
L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., & Bryantsev, V. (2021).
Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy,
and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982.
https://doi.org/10.1021/acs.jpcb.1c03786
bibtex: '@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et
al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering,
Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={10.1021/acs.jpcb.1c03786},
journal={J. Phys. Chem. B}, author={Roy, S. and Brehm, Martin and Sharma, S. and
Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S.
and Dai, S. and Ivanov, A. and et al.}, year={2021}, pages={5971–5982} }'
chicago: 'Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L.
Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering,
Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B
125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.'
ieee: 'S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray
Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” J. Phys.
Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi: 10.1021/acs.jpcb.1c03786.'
mla: Roy, S., et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering,
Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B,
vol. 125 (22), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786.
short: S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington,
S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125
(22) (2021) 5971–5982.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:47:57Z
department:
- _id: '803'
doi: 10.1021/acs.jpcb.1c03786
extern: '1'
language:
- iso: eng
page: 5971-5982
publication: J. Phys. Chem. B
status: public
title: Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy,
and ab initio Molecular Dynamics
type: journal_article
user_id: '100167'
volume: 125 (22)
year: '2021'
...
---
_id: '45006'
author:
- first_name: A.
full_name: Triolo, A.
last_name: Triolo
- first_name: M. E. Di
full_name: Pietro, M. E. Di
last_name: Pietro
- first_name: A.
full_name: Mele, A.
last_name: Mele
- first_name: F. Lo
full_name: Celso, F. Lo
last_name: Celso
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: V. Di
full_name: Lisio, V. Di
last_name: Lisio
- first_name: A.
full_name: Martinelli, A.
last_name: Martinelli
- first_name: P.
full_name: Chater, P.
last_name: Chater
- first_name: O.
full_name: Russina, O.
last_name: Russina
citation:
ama: Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline
Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048
apa: Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V.
D., Martinelli, A., Chater, P., & Russina, O. (2021). Liquid Structure and
Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys.,
154, 244501. https://doi.org/10.1063/5.0054048
bibtex: '@article{Triolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021,
title={Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic
Solvent}, volume={154}, DOI={10.1063/5.0054048},
journal={J. Chem. Phys.}, author={Triolo, A. and Pietro, M. E. Di and Mele, A.
and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater,
P. and Russina, O.}, year={2021}, pages={244501} }'
chicago: 'Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di
Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics
in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys.
154 (2021): 244501. https://doi.org/10.1063/5.0054048.'
ieee: 'A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea
1:2 Deep Eutectic Solvent,” J. Chem. Phys., vol. 154, p. 244501, 2021,
doi: 10.1063/5.0054048.'
mla: Triolo, A., et al. “Liquid Structure and Dynamics in the Choline Acetate:Urea
1:2 Deep Eutectic Solvent.” J. Chem. Phys., vol. 154, 2021, p. 244501,
doi:10.1063/5.0054048.
short: A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli,
P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:47:42Z
department:
- _id: '803'
doi: 10.1063/5.0054048
extern: '1'
intvolume: ' 154'
language:
- iso: eng
page: '244501'
publication: J. Chem. Phys.
status: public
title: Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic
Solvent
type: journal_article
user_id: '100167'
volume: 154
year: '2021'
...
---
_id: '45003'
author:
- first_name: M.-A.
full_name: Codescu, M.-A.
last_name: Codescu
- first_name: M.
full_name: Weiß, M.
last_name: Weiß
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: O.
full_name: Kornilov, O.
last_name: Kornilov
- first_name: D.
full_name: Sebastiani, D.
last_name: Sebastiani
- first_name: E. T. J.
full_name: Nibbering, E. T. J.
last_name: Nibbering
citation:
ama: Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching
Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between
7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859.
doi:10.1021/acs.jpca.0c10191
apa: Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering,
E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways
in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A,
125 (9), 1845–1859. https://doi.org/10.1021/acs.jpca.0c10191
bibtex: '@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching
Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between
7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={10.1021/acs.jpca.0c10191},
journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin
and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859}
}'
chicago: 'Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and
E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer
Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys.
Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.'
ieee: 'M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, and E. T. J.
Nibbering, “Switching Between Proton Vacancy and Excess Proton Transfer Pathways
in the Reaction Between 7-Hydroxyquinoline and Formate,” J. Phys. Chem. A,
vol. 125 (9), pp. 1845–1859, 2021, doi: 10.1021/acs.jpca.0c10191.'
mla: Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton
Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J.
Phys. Chem. A, vol. 125 (9), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.
short: M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering,
J. Phys. Chem. A 125 (9) (2021) 1845–1859.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:16Z
department:
- _id: '803'
doi: 10.1021/acs.jpca.0c10191
extern: '1'
language:
- iso: eng
page: 1845-1859
publication: J. Phys. Chem. A
status: public
title: Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the
Reaction Between 7-Hydroxyquinoline and Formate
type: journal_article
user_id: '100167'
volume: 125 (9)
year: '2021'
...
---
_id: '45000'
author:
- first_name: M.
full_name: Mukherjee, M.
last_name: Mukherjee
- first_name: D.
full_name: Tripathi, D.
last_name: Tripathi
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: C.
full_name: Riplinger, C.
last_name: Riplinger
- first_name: A. K.
full_name: Dutta, A. K.
last_name: Dutta
citation:
ama: 'Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based
Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil
as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655'
apa: 'Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., & Dutta, A. K.
(2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity
of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput.,
17 (1), 105–116. https://doi.org/10.1021/acs.jctc.0c00655'
bibtex: '@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient
EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases:
Uracil as a Case Study}, volume={17 (1)}, DOI={10.1021/acs.jctc.0c00655},
journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and
Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116}
}'
chicago: 'Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta.
“Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated
Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput. 17 (1) (2021):
105–16. https://doi.org/10.1021/acs.jctc.0c00655.'
ieee: 'M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, and A. K. Dutta, “Efficient
EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases:
Uracil as a Case Study,” J. Chem. Theory Comput., vol. 17 (1), pp. 105–116,
2021, doi: 10.1021/acs.jctc.0c00655.'
mla: 'Mukherjee, M., et al. “Efficient EOM-CC-Based Protocol for the Calculation
of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem.
Theory Comput., vol. 17 (1), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.'
short: M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory
Comput. 17 (1) (2021) 105–116.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:30Z
department:
- _id: '803'
doi: 10.1021/acs.jctc.0c00655
extern: '1'
language:
- iso: eng
page: 105-116
publication: J. Chem. Theory Comput.
status: public
title: 'Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of
Solvated Nucleobases: Uracil as a Case Study'
type: journal_article
user_id: '100167'
volume: 17 (1)
year: '2021'
...
---
_id: '45002'
author:
- first_name: A.
full_name: Triolo, A.
last_name: Triolo
- first_name: F. Lo
full_name: Celso, F. Lo
last_name: Celso
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: V. Di
full_name: Lisio, V. Di
last_name: Lisio
- first_name: O.
full_name: Russina, O.
last_name: Russina
citation:
ama: 'Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline
Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.
J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750'
apa: 'Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., & Russina, O. (2021).
Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A
Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750.
https://doi.org/10.1016/j.molliq.2021.115750'
bibtex: '@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure
of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics
Characterization}, volume={331}, DOI={10.1016/j.molliq.2021.115750},
journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin
and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }'
chicago: 'Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid
Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular
Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.'
ieee: 'A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure
of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics
Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.'
mla: 'Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep
Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq.,
vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.'
short: A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331
(2021) 115750.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:02Z
department:
- _id: '803'
doi: 10.1016/j.molliq.2021.115750
extern: '1'
intvolume: ' 331'
language:
- iso: eng
page: '115750'
publication: J. Mol. Liq.
status: public
title: 'Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent:
A Molecular Dynamics Characterization'
type: journal_article
user_id: '100167'
volume: 331
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'
...