---
_id: '53474'
abstract:
- lang: eng
text: We present a novel approach to characterize and quantify microheterogeneity
and microphase separation in computer simulations of complex liquid mixtures.
Our post-processing method is based on local density fluctuations of the different
constituents in sampling spheres of varying size. It can be easily applied to
both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic
boundary conditions. Multidimensional correlation of the density distributions
yields a clear picture of the domain formation due to the subtle balance of different
interactions. We apply our approach to the example of force field molecular dynamics
simulations of imidazolium-based ionic liquids with different side chain lengths
at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium
chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct
liquid domains. We put the results into the context of existing microheterogeneity
analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore,
we show how to estimate the configuration entropy from our analysis, and we investigate
voids in the system. The analysis has been implemented into our program package
TRAVIS and is thus available as free software.
article_number: '322'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
citation:
ama: Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid
Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
apa: Lass, M., Kenter, T., Plessl, C., & Brehm, M. (2024). Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations. Entropy, 26(4),
Article 322. https://doi.org/10.3390/e26040322
bibtex: '@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={10.3390/e26040322},
number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and
Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }'
chicago: Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing
Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy
26, no. 4 (2024). https://doi.org/10.3390/e26040322.
ieee: 'M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no.
4, Art. no. 322, 2024, doi: 10.3390/e26040322.'
mla: Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures
via Local Density Fluctuations.” Entropy, vol. 26, no. 4, 322, MDPI AG,
2024, doi:10.3390/e26040322.
short: M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
date_created: 2024-04-12T18:31:39Z
date_updated: 2024-04-12T18:34:32Z
department:
- _id: '27'
- _id: '518'
- _id: '803'
doi: 10.3390/e26040322
intvolume: ' 26'
issue: '4'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Entropy
publication_identifier:
issn:
- 1099-4300
publication_status: published
publisher: MDPI AG
status: public
title: Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
type: journal_article
user_id: '24135'
volume: 26
year: '2024'
...
---
_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: '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'
...