---
_id: '64071'
abstract:
- lang: eng
text: Stimulated by the renewed interest and recent developments in semi-empirical
quantum chemical (SQC) methods for noncovalent interactions, we examine the properties
of liquid water at ambient conditions by means of molecular dynamics (MD) simulations,
both with the conventional NDDO-type (neglect of diatomic differential overlap)
methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding)
methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically
reparametrized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting
various smaller water systems ranging from molecular clusters to bulk are considered
as well. The quality of these different SQC methods for describing liquid water
properties at ambient conditions are assessed by comparison to well-established
experimental data and also to BLYP-D3 density functional theory-based ab initio
MD simulations. Our analyses reveal that static and dynamics properties of bulk
water are poorly described by all considered SQC methods with the original parameters,
regardless of the underlying theoretical models, with most of the methods suffering
from too weak hydrogen bonds and hence predicting a far too fluid water with highly
distorted hydrogen bond kinetics. On the other hand, the reparametrized force-matchcd
PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic
features of liquid water, and thus can be used as a computationally efficient
alternative to electronic structure-based MD simulations for liquid water that
requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured
water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure
for water at ambient conditions.
author:
- first_name: Xin
full_name: Wu, Xin
id: '77439'
last_name: Wu
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Vahideh
full_name: Alizadeh, Vahideh
last_name: Alizadeh
- first_name: Andres
full_name: Henao Aristizabal, Andres
id: '67235'
last_name: Henao Aristizabal
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Sebastian
full_name: Ehlert, Sebastian
last_name: Ehlert
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semi-empirical quantum chemical
methods on liquid water. Published online 2025.
apa: Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl,
C., Ehlert, S., Hutter, J., & Kühne, T. D. (2025). Benchmarking semi-empirical
quantum chemical methods on liquid water.
bibtex: '@article{Wu_Elgabarty_Alizadeh_Henao Aristizabal_Zysk_Plessl_Ehlert_Hutter_Kühne_2025,
title={Benchmarking semi-empirical quantum chemical methods on liquid water},
author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao Aristizabal,
Andres and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter,
Jürg and Kühne, Thomas D.}, year={2025} }'
chicago: Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao Aristizabal,
Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D.
Kühne. “Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water,”
2025.
ieee: X. Wu et al., “Benchmarking semi-empirical quantum chemical methods
on liquid water.” 2025.
mla: Wu, Xin, et al. Benchmarking Semi-Empirical Quantum Chemical Methods on
Liquid Water. 2025.
short: X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl,
S. Ehlert, J. Hutter, T.D. Kühne, (2025).
date_created: 2026-02-09T09:03:41Z
date_updated: 2026-02-09T09:17:07Z
department:
- _id: '27'
- _id: '2'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2503.11867
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Benchmarking semi-empirical quantum chemical methods on liquid water
type: preprint
user_id: '77439'
year: '2025'
...
---
_id: '56080'
abstract:
- lang: eng
text: CPO‐27 is a metal‐organic framework (MOF) with coordinatively unsaturated
metal centers (open metal sites). It is therefore an ideal host material for small
guest molecules, including water. This opens up numerous possible applications,
such as proton conduction, humidity sensing, water harvesting, or adsorption‐driven
heat pumps. For all of these applications, profound knowledge of the adsorption
and desorption of water in the micropores is mandatory. The hydration and water
structure in CPO‐27‐M (M = Zn or Cu) is investigated using water vapor sorption,
Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT)
calculations, and molecular dynamics simulation. In the pores of CPO‐27‐Zn, water
binds as a ligand to the Zn center. Additional water molecules are stepwise incorporated
at defined positions, forming a network of H‐bonds with the framework and with
each other. In CPO‐27‐Cu, hydration proceeds by an entirely different mechanism.
Here, water does not coordinate to the metal center, but only forms H‐bonds with
the framework; pore filling occurs mostly in a single step, with the open metal
site remaining unoccupied. Water in the pores forms clusters with extensive intra‐cluster
H‐bonding.
author:
- first_name: Marvin
full_name: Kloß, Marvin
last_name: Kloß
- first_name: Michael
full_name: Beerbaum, Michael
last_name: Beerbaum
- first_name: Dominik
full_name: Baier, Dominik
last_name: Baier
- 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: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
citation:
ama: 'Kloß M, Beerbaum M, Baier D, et al. Understanding Hydration in CPO‐27 Metal‐Organic
Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced
Materials Interfaces. 2024;11(35):2400476. doi:10.1002/admi.202400476'
apa: 'Kloß, M., Beerbaum, M., Baier, D., Weinberger, C., Zysk, F., Elgabarty, H.,
Kühne, T. D., & Tiemann, M. (2024). Understanding Hydration in CPO‐27 Metal‐Organic
Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). Advanced
Materials Interfaces, 11(35), 2400476. https://doi.org/10.1002/admi.202400476'
bibtex: '@article{Kloß_Beerbaum_Baier_Weinberger_Zysk_Elgabarty_Kühne_Tiemann_2024,
title={Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact
of the Chemical Nature of the Metal (Cu, Zn)}, volume={11}, DOI={10.1002/admi.202400476},
number={35}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Kloß,
Marvin and Beerbaum, Michael and Baier, Dominik and Weinberger, Christian and
Zysk, Frederik and Elgabarty, Hossam and Kühne, Thomas D. and Tiemann, Michael},
year={2024}, pages={2400476} }'
chicago: 'Kloß, Marvin, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik
Zysk, Hossam Elgabarty, Thomas D. Kühne, and Michael Tiemann. “Understanding Hydration
in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the
Metal (Cu, Zn).” Advanced Materials Interfaces 11, no. 35 (2024): 2400476.
https://doi.org/10.1002/admi.202400476.'
ieee: 'M. Kloß et al., “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks:
Strong Impact of the Chemical Nature of the Metal (Cu, Zn),” Advanced Materials
Interfaces, vol. 11, no. 35, p. 2400476, 2024, doi: 10.1002/admi.202400476.'
mla: 'Kloß, Marvin, et al. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks:
Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” Advanced Materials
Interfaces, vol. 11, no. 35, Wiley, 2024, p. 2400476, doi:10.1002/admi.202400476.'
short: M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D.
Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476.
date_created: 2024-09-06T07:07:17Z
date_updated: 2025-01-10T14:23:51Z
department:
- _id: '35'
- _id: '2'
- _id: '307'
doi: 10.1002/admi.202400476
intvolume: ' 11'
issue: '35'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '2400476'
publication: Advanced Materials Interfaces
publication_identifier:
issn:
- 2196-7350
- 2196-7350
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: 'Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact
of the Chemical Nature of the Metal (Cu, Zn)'
type: journal_article
user_id: '23547'
volume: 11
year: '2024'
...
---
_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: '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: '41024'
article_number: '034101'
author:
- first_name: Jure
full_name: Gujt, Jure
last_name: Gujt
- first_name: Peter
full_name: Zimmer, Peter
last_name: Zimmer
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Vicky
full_name: Süß, Vicky
last_name: Süß
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals
as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3).
doi:10.1063/4.0000008
apa: Gujt, J., Zimmer, P., Zysk, F., Süß, V., Felser, C., Bauer, M., & Kühne,
T. (2020). Water structure near the surface of Weyl semimetals as catalysts in
photocatalytic proton reduction. Structural Dynamics, 7(3), Article
034101. https://doi.org/10.1063/4.0000008
bibtex: '@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure
near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction},
volume={7}, DOI={10.1063/4.0000008},
number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt,
Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and
Bauer, Matthias and Kühne, Thomas}, year={2020} }'
chicago: Gujt, Jure, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias
Bauer, and Thomas Kühne. “Water Structure near the Surface of Weyl Semimetals
as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics 7,
no. 3 (2020). https://doi.org/10.1063/4.0000008.
ieee: 'J. Gujt et al., “Water structure near the surface of Weyl semimetals
as catalysts in photocatalytic proton reduction,” Structural Dynamics,
vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008.'
mla: Gujt, Jure, et al. “Water Structure near the Surface of Weyl Semimetals as
Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics, vol.
7, no. 3, 034101, AIP Publishing, 2020, doi:10.1063/4.0000008.
short: J. Gujt, P. Zimmer, F. Zysk, V. Süß, C. Felser, M. Bauer, T. Kühne, Structural
Dynamics 7 (2020).
date_created: 2023-01-30T17:40:53Z
date_updated: 2023-01-31T08:23:35Z
department:
- _id: '35'
- _id: '306'
doi: 10.1063/4.0000008
intvolume: ' 7'
issue: '3'
keyword:
- Spectroscopy
- Condensed Matter Physics
- Instrumentation
- Radiation
language:
- iso: eng
publication: Structural Dynamics
publication_identifier:
issn:
- 2329-7778
publication_status: published
publisher: AIP Publishing
status: public
title: Water structure near the surface of Weyl semimetals as catalysts in photocatalytic
proton reduction
type: journal_article
user_id: '27611'
volume: 7
year: '2020'
...