---
_id: '34309'
author:
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Kristof
full_name: Karhan, Kristof
last_name: Karhan
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Ali A.
full_name: Hassanali, Ali A.
last_name: Hassanali
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kessler J, Elgabarty H, Spura T, et al. Structure and Dynamics of the Instantaneous
Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics
Simulations. The Journal of Physical Chemistry B. 2015;119(31):10079-10086.
doi:10.1021/acs.jpcb.5b04185
apa: Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali,
A. A., & Kühne, T. (2015). Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.
The Journal of Physical Chemistry B, 119(31), 10079–10086. https://doi.org/10.1021/acs.jpcb.5b04185
bibtex: '@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015,
title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited
by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119},
DOI={10.1021/acs.jpcb.5b04185},
number={31}, journal={The Journal of Physical Chemistry B}, publisher={American
Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura,
Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne,
Thomas}, year={2015}, pages={10079–10086} }'
chicago: 'Kessler, Jan, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar,
Ali A. Hassanali, and Thomas Kühne. “Structure and Dynamics of the Instantaneous
Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics
Simulations.” The Journal of Physical Chemistry B 119, no. 31 (2015): 10079–86.
https://doi.org/10.1021/acs.jpcb.5b04185.'
ieee: 'J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,”
The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086,
2015, doi: 10.1021/acs.jpcb.5b04185.'
mla: Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.”
The Journal of Physical Chemistry B, vol. 119, no. 31, American Chemical
Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185.
short: J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali,
T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
date_created: 2022-12-09T12:15:34Z
date_updated: 2022-12-09T12:18:31Z
doi: 10.1021/acs.jpcb.5b04185
intvolume: ' 119'
issue: '31'
keyword:
- Materials Chemistry
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 10079-10086
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited
by Path-Integral and Ab Initio Molecular Dynamics Simulations
type: journal_article
user_id: '60250'
volume: 119
year: '2015'
...
---
_id: '34308'
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: P.
full_name: Partovi-Azar, P.
last_name: Partovi-Azar
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
citation:
ama: Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten
aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
apa: Kühne, T., Partovi-Azar, P., & Elgabarty, H. (2015). Ab-initio-Moleküldynamik.
Nachrichten aus der Chemie, 63(3), 327–335. https://doi.org/10.1002/nadc.201590095
bibtex: '@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik},
volume={63}, DOI={10.1002/nadc.201590095},
number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne,
Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335}
}'
chicago: 'Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.”
Nachrichten aus der Chemie 63, no. 3 (2015): 327–35. https://doi.org/10.1002/nadc.201590095.'
ieee: 'T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,”
Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.'
mla: Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie,
vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095.
short: T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015)
327–335.
date_created: 2022-12-09T12:13:36Z
date_updated: 2022-12-09T12:18:16Z
doi: 10.1002/nadc.201590095
intvolume: ' 63'
issue: '3'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: ger
page: 327-335
publication: Nachrichten aus der Chemie
publication_identifier:
issn:
- 1439-9598
publication_status: published
publisher: Wiley
status: public
title: Ab-initio-Moleküldynamik
type: journal_article
user_id: '60250'
volume: 63
year: '2015'
...
---
_id: '34310'
article_number: '8318'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid
water can be probed by proton nuclear magnetic resonance experiments. Nature
Communications. 2015;6(1). doi:10.1038/ncomms9318
apa: Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen
bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.
Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318
bibtex: '@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen
bonds in liquid water can be probed by proton nuclear magnetic resonance experiments},
volume={6}, DOI={10.1038/ncomms9318},
number={18318}, journal={Nature Communications}, publisher={Springer Science and
Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne,
Thomas D.}, year={2015} }'
chicago: Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency
of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance
Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
ieee: 'H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds
in liquid water can be probed by proton nuclear magnetic resonance experiments,”
Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.'
mla: Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can
Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications,
vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
short: H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
date_created: 2022-12-09T12:16:04Z
date_updated: 2023-06-26T07:56:31Z
department:
- _id: '304'
doi: 10.1038/ncomms9318
intvolume: ' 6'
issue: '1'
keyword:
- General Physics and Astronomy
- General Biochemistry
- Genetics and Molecular Biology
- General Chemistry
language:
- iso: eng
publication: Nature Communications
publication_identifier:
issn:
- 2041-1723
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Covalency of hydrogen bonds in liquid water can be probed by proton nuclear
magnetic resonance experiments
type: journal_article
user_id: '14931'
volume: 6
year: '2015'
...
---
_id: '45767'
article_number: '053304'
author:
- first_name: Francesco
full_name: Calcavecchia, Francesco
last_name: Calcavecchia
- first_name: Francesco
full_name: Pederiva, Francesco
last_name: Pederiva
- first_name: Malvin H.
full_name: Kalos, Malvin H.
last_name: Kalos
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic
shadow wave function. Phys Rev E. 2014;90.
apa: Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign
problem of the fermionic shadow wave function. Phys. Rev. E, 90,
Article 053304.
bibtex: '@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of
the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys.
Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin
H. and Kühne, Thomas D.}, year={2014} }'
chicago: Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas
D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev.
E 90 (2014).
ieee: F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem
of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no.
053304, 2014.
mla: Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave
Function.” Phys. Rev. E, vol. 90, 053304, 2014.
short: F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
date_created: 2023-06-26T08:16:46Z
date_updated: 2023-06-26T08:16:54Z
department:
- _id: '304'
intvolume: ' 90'
language:
- iso: eng
publication: Phys. Rev. E
status: public
title: Sign problem of the fermionic shadow wave function
type: journal_article
user_id: '14931'
volume: 90
year: '2014'
...
---
_id: '45769'
article_number: '1450'
author:
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
citation:
ama: Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry
in the first coordination shell of liquid water. Nature Commun. 2013;4.
apa: Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water. Nature Commun.,
4, Article 1450.
bibtex: '@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450},
journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.},
year={2013} }'
chicago: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the
Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature
Commun. 4 (2013).
ieee: T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water,” Nature Commun.,
vol. 4, Art. no. 1450, 2013.
mla: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous
Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun.,
vol. 4, 1450, 2013.
short: T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
date_created: 2023-06-26T08:23:49Z
date_updated: 2023-06-26T08:24:15Z
department:
- _id: '304'
intvolume: ' 4'
language:
- iso: eng
publication: Nature Commun.
status: public
title: Electronic signature of the instantaneous asymmetry in the first coordination
shell of liquid water
type: journal_article
user_id: '14931'
volume: 4
year: '2013'
...