---
_id: '66553'
abstract:
- lang: eng
text: Stimulated by the renewed interest and recent developments in semiempirical
quantum chemical (SQC) methods for noncovalent interactions, we examine the properties
of liquid water under ambient conditions by means of molecular dynamics (MD) simulations,
both with the conventional neglect of diatomic differential overlap-type methods,
e.g., AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods,
e.g., DFTB2 and GFN-xTB (Geometry-Frequency-Noncovalent eXtended Tight-Binding).
Besides the original parameter sets, some specifically reparameterized 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 under ambient
conditions is assessed by comparison with well-established experimental data and
also with BLYP-D3 density functional theory-based ab initio MD simulations. Our
analyses reveal that static and dynamic 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. Meanwhile, the reparameterized force-matched 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
under ambient conditions.
article_number: '034124'
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: Andrés
full_name: Henao, Andrés
last_name: Henao
- first_name: Frederik
full_name: Zysk, Frederik
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.
last_name: Kühne
citation:
ama: Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semiempirical quantum chemical
methods on liquid water. The Journal of Chemical Physics. 2026;165(3).
doi:10.1063/5.0343753
apa: Wu, X., Elgabarty, H., Alizadeh, V., Henao, A., Zysk, F., Plessl, C., Ehlert,
S., Hutter, J., & Kühne, T. D. (2026). Benchmarking semiempirical quantum
chemical methods on liquid water. The Journal of Chemical Physics, 165(3),
Article 034124. https://doi.org/10.1063/5.0343753
bibtex: '@article{Wu_Elgabarty_Alizadeh_Henao_Zysk_Plessl_Ehlert_Hutter_Kühne_2026,
title={Benchmarking semiempirical quantum chemical methods on liquid water}, volume={165},
DOI={10.1063/5.0343753}, number={3034124},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wu,
Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao, Andrés and Zysk, Frederik
and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas
D.}, year={2026} }'
chicago: Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andrés Henao, Frederik Zysk,
Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking
Semiempirical Quantum Chemical Methods on Liquid Water.” The Journal of Chemical
Physics 165, no. 3 (2026). https://doi.org/10.1063/5.0343753.
ieee: 'X. Wu et al., “Benchmarking semiempirical quantum chemical methods
on liquid water,” The Journal of Chemical Physics, vol. 165, no. 3, Art.
no. 034124, 2026, doi: 10.1063/5.0343753.'
mla: Wu, Xin, et al. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid
Water.” The Journal of Chemical Physics, vol. 165, no. 3, 034124, AIP Publishing,
2026, doi:10.1063/5.0343753.
short: X. Wu, H. Elgabarty, V. Alizadeh, A. Henao, F. Zysk, C. Plessl, S. Ehlert,
J. Hutter, T.D. Kühne, The Journal of Chemical Physics 165 (2026).
date_created: 2026-07-21T15:34:09Z
date_updated: 2026-07-21T15:43:42Z
doi: 10.1063/5.0343753
intvolume: ' 165'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Benchmarking semiempirical quantum chemical methods on liquid water
type: journal_article
user_id: '77439'
volume: 165
year: '2026'
...
---
_id: '62034'
abstract:
- lang: eng
text: 'Effective single-particle theories, such as Hartree–Fock, density functional
theory, and tight-binding, are limited by the computational cost of the self-consistent
field (SCF) procedure, which typically scales cubically with the system size.
This makes large-scale applications impractical without specialized algorithms
and hardware. Here, we present the submatrix and graphical processing unit (GPU)-accelerated
software implementation of the PTB tight-binding potential, realized in the open-source
ptb codebase [M. Mueller, A. Katbashev, and S. Ehlert (2025). “grimme-lab/ptb:
v3.8.1,” Zenodo. https://zenodo.org/records/17015872]. We first benchmark a traditional
diagonalization-based SCF solver against density-matrix-based purification approaches,
systematically varying both system size and computer hardware. Our findings show
that the usage of GPUs permits shifting the boundaries to much larger systems
than previously thought feasible, achieving an overall 10–15-fold performance
speedup. Second, we introduce the implementation of a decomposition-type submatrix
method, specifically designed for efficient operation on mid- to large-sized systems,
to address the computational overhead associated with full-system diagonalization.
We demonstrate that, from a certain dimension (≈104 basis functions) on, our submatrix
method reduces the overall computational cost while maintaining acceptable numerical
accuracy. Our study demonstrates the significance of the interplay between modern
hardware, algorithmic considerations, and novel tight-binding methods, paving
the way for further development in this direction.'
article_number: '132501'
author:
- first_name: Abylay
full_name: Katbashev, Abylay
last_name: Katbashev
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Michael
full_name: Laß, Michael
id: '24135'
last_name: Laß
orcid: 0000-0002-5708-7632
- first_name: Marcel
full_name: Müller, Marcel
last_name: Müller
- first_name: Stefan
full_name: Grimme, Stefan
last_name: Grimme
- first_name: Andreas
full_name: Hansen, Andreas
last_name: Hansen
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation
of density matrix tight-binding. The Journal of Chemical Physics. 2025;163(13).
doi:10.1063/5.0271379
apa: Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., &
Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix
tight-binding. The Journal of Chemical Physics, 163(13), Article
132501. https://doi.org/10.1063/5.0271379
bibtex: '@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix
and GPU-accelerated implementation of density matrix tight-binding}, volume={163},
DOI={10.1063/5.0271379}, number={13132501},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Katbashev,
Abylay and Schade, Robert and Laß, Michael and Müller, Marcel and Grimme, Stefan
and Hansen, Andreas and Kühne, Thomas}, year={2025} }'
chicago: Katbashev, Abylay, Robert Schade, Michael Laß, Marcel Müller, Stefan Grimme,
Andreas Hansen, and Thomas Kühne. “Submatrix and GPU-Accelerated Implementation
of Density Matrix Tight-Binding.” The Journal of Chemical Physics 163,
no. 13 (2025). https://doi.org/10.1063/5.0271379.
ieee: 'A. Katbashev et al., “Submatrix and GPU-accelerated implementation
of density matrix tight-binding,” The Journal of Chemical Physics, vol.
163, no. 13, Art. no. 132501, 2025, doi: 10.1063/5.0271379.'
mla: Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of
Density Matrix Tight-Binding.” The Journal of Chemical Physics, vol. 163,
no. 13, 132501, AIP Publishing, 2025, doi:10.1063/5.0271379.
short: A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne,
The Journal of Chemical Physics 163 (2025).
date_created: 2025-11-01T00:41:50Z
date_updated: 2025-11-01T00:43:19Z
department:
- _id: '27'
doi: 10.1063/5.0271379
intvolume: ' 163'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Submatrix and GPU-accelerated implementation of density matrix tight-binding
type: journal_article
user_id: '75963'
volume: 163
year: '2025'
...
---
_id: '23611'
author:
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
citation:
ama: 'Steinrück H-G. Modeling cyclic voltammetry during solid electrolyte interphase
formation: Baseline scenario of a dynamically evolving tunneling barrier resulting
from a homogeneous single-phase insulating film. The Journal of Chemical Physics.
2021;154:174703. doi:10.1063/5.0049591'
apa: 'Steinrück, H.-G. (2021). Modeling cyclic voltammetry during solid electrolyte
interphase formation: Baseline scenario of a dynamically evolving tunneling barrier
resulting from a homogeneous single-phase insulating film. The Journal of Chemical
Physics, 154, 174703. https://doi.org/10.1063/5.0049591'
bibtex: '@article{Steinrück_2021, title={Modeling cyclic voltammetry during solid
electrolyte interphase formation: Baseline scenario of a dynamically evolving
tunneling barrier resulting from a homogeneous single-phase insulating film},
volume={154}, DOI={10.1063/5.0049591},
journal={The Journal of Chemical Physics}, author={Steinrück, Hans-Georg}, year={2021},
pages={174703} }'
chicago: 'Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte
Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier
Resulting from a Homogeneous Single-Phase Insulating Film.” The Journal of
Chemical Physics 154 (2021): 174703. https://doi.org/10.1063/5.0049591.'
ieee: 'H.-G. Steinrück, “Modeling cyclic voltammetry during solid electrolyte interphase
formation: Baseline scenario of a dynamically evolving tunneling barrier resulting
from a homogeneous single-phase insulating film,” The Journal of Chemical Physics,
vol. 154, p. 174703, 2021, doi: 10.1063/5.0049591.'
mla: 'Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte
Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier
Resulting from a Homogeneous Single-Phase Insulating Film.” The Journal of
Chemical Physics, vol. 154, 2021, p. 174703, doi:10.1063/5.0049591.'
short: H.-G. Steinrück, The Journal of Chemical Physics 154 (2021) 174703.
date_created: 2021-09-01T09:09:16Z
date_updated: 2022-01-06T06:55:57Z
department:
- _id: '633'
doi: 10.1063/5.0049591
intvolume: ' 154'
language:
- iso: eng
page: '174703'
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: 'Modeling cyclic voltammetry during solid electrolyte interphase formation:
Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous
single-phase insulating film'
type: journal_article
user_id: '84268'
volume: 154
year: '2021'
...
---
_id: '33648'
article_number: '074107'
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7).
doi:10.1063/5.0037319
apa: Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic
energy functional of non-interacting fermions. The Journal of Chemical Physics,
154(7), Article 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi,
Alireza and Kühne, Thomas}, year={2021} }'
chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy
functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic
Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics,
vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
date_created: 2022-10-10T08:14:44Z
date_updated: 2022-10-10T08:14:57Z
department:
- _id: '613'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71051'
volume: 154
year: '2021'
...
---
_id: '19501'
article_number: '231102'
author:
- first_name: Bin
full_name: Zhao, Bin
last_name: Zhao
- first_name: Uwe
full_name: Manthe, Uwe
last_name: Manthe
citation:
ama: Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with
methane. The Journal of Chemical Physics. 2020. doi:10.1063/5.0013852
apa: Zhao, B., & Manthe, U. (2020). Non-adiabatic transitions in the reaction
of fluorine with methane. The Journal of Chemical Physics. https://doi.org/10.1063/5.0013852
bibtex: '@article{Zhao_Manthe_2020, title={Non-adiabatic transitions in the reaction
of fluorine with methane}, DOI={10.1063/5.0013852},
number={231102}, journal={The Journal of Chemical Physics}, author={Zhao, Bin
and Manthe, Uwe}, year={2020} }'
chicago: Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of
Fluorine with Methane.” The Journal of Chemical Physics, 2020. https://doi.org/10.1063/5.0013852.
ieee: B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine
with methane,” The Journal of Chemical Physics, 2020.
mla: Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine
with Methane.” The Journal of Chemical Physics, 231102, 2020, doi:10.1063/5.0013852.
short: B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).
date_created: 2020-09-17T07:35:18Z
date_updated: 2022-01-06T06:54:06Z
doi: 10.1063/5.0013852
keyword:
- pc2-ressources
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Non-adiabatic transitions in the reaction of fluorine with methane
type: journal_article
user_id: '61189'
year: '2020'
...
---
_id: '17386'
author:
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Mauro
full_name: Del Ben, Mauro
last_name: Del Ben
- first_name: Vladimir V.
full_name: Rybkin, Vladimir V.
last_name: Rybkin
- first_name: Patrick
full_name: Seewald, Patrick
last_name: Seewald
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Teodoro
full_name: Laino, Teodoro
last_name: Laino
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Florian
full_name: Schiffmann, Florian
last_name: Schiffmann
- first_name: et
full_name: al., et
last_name: al.
citation:
ama: 'Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and
molecular dynamics software package - Quickstep: Efficient and accurate electronic
structure calculations. The Journal of Chemical Physics. 2020;152(19):194103.
doi:10.1063/5.0007045'
apa: 'Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein,
F., … al., et. (2020). CP2K: An electronic structure and molecular dynamics software
package - Quickstep: Efficient and accurate electronic structure calculations.
The Journal of Chemical Physics, 152(19), 194103. https://doi.org/10.1063/5.0007045'
bibtex: '@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et
al._2020, title={CP2K: An electronic structure and molecular dynamics software
package - Quickstep: Efficient and accurate electronic structure calculations},
volume={152}, DOI={10.1063/5.0007045},
number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin,
Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin,
Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103}
}'
chicago: 'Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin,
Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure
and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic
Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020):
194103. https://doi.org/10.1063/5.0007045.'
ieee: 'T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics
software package - Quickstep: Efficient and accurate electronic structure calculations,”
The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.'
mla: 'Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics
Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”
The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020,
p. 194103, doi:10.1063/5.0007045.'
short: T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T.
Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical
Physics 152 (2020) 194103.
date_created: 2020-07-14T09:41:47Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1063/5.0007045
intvolume: ' 152'
issue: '19'
language:
- iso: eng
page: '194103'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 1089-7690
publisher: AIP Publishing
status: public
title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep:
Efficient and accurate electronic structure calculations'
type: journal_article
user_id: '71692'
volume: 152
year: '2020'
...
---
_id: '23618'
author:
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Chuntian
full_name: Cao, Chuntian
last_name: Cao
- first_name: Gabriel M.
full_name: Veith, Gabriel M.
last_name: Veith
- first_name: Michael F.
full_name: Toney, Michael F.
last_name: Toney
citation:
ama: Steinrück H-G, Cao C, Veith GM, Toney MF. Toward quantifying capacity losses
due to solid electrolyte interphase evolution in silicon thin film batteries.
The Journal of Chemical Physics. 2020;152:084702. doi:10.1063/1.5142643
apa: Steinrück, H.-G., Cao, C., Veith, G. M., & Toney, M. F. (2020). Toward
quantifying capacity losses due to solid electrolyte interphase evolution in silicon
thin film batteries. The Journal of Chemical Physics, 152, 084702.
https://doi.org/10.1063/1.5142643
bibtex: '@article{Steinrück_Cao_Veith_Toney_2020, title={Toward quantifying capacity
losses due to solid electrolyte interphase evolution in silicon thin film batteries},
volume={152}, DOI={10.1063/1.5142643},
journal={The Journal of Chemical Physics}, author={Steinrück, Hans-Georg and Cao,
Chuntian and Veith, Gabriel M. and Toney, Michael F.}, year={2020}, pages={084702}
}'
chicago: 'Steinrück, Hans-Georg, Chuntian Cao, Gabriel M. Veith, and Michael F.
Toney. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase
Evolution in Silicon Thin Film Batteries.” The Journal of Chemical Physics
152 (2020): 084702. https://doi.org/10.1063/1.5142643.'
ieee: 'H.-G. Steinrück, C. Cao, G. M. Veith, and M. F. Toney, “Toward quantifying
capacity losses due to solid electrolyte interphase evolution in silicon thin
film batteries,” The Journal of Chemical Physics, vol. 152, p. 084702,
2020, doi: 10.1063/1.5142643.'
mla: Steinrück, Hans-Georg, et al. “Toward Quantifying Capacity Losses Due to Solid
Electrolyte Interphase Evolution in Silicon Thin Film Batteries.” The Journal
of Chemical Physics, vol. 152, 2020, p. 084702, doi:10.1063/1.5142643.
short: H.-G. Steinrück, C. Cao, G.M. Veith, M.F. Toney, The Journal of Chemical
Physics 152 (2020) 084702.
date_created: 2021-09-01T09:46:33Z
date_updated: 2022-01-06T06:55:57Z
department:
- _id: '633'
doi: 10.1063/1.5142643
intvolume: ' 152'
language:
- iso: eng
page: '084702'
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Toward quantifying capacity losses due to solid electrolyte interphase evolution
in silicon thin film batteries
type: journal_article
user_id: '84268'
volume: 152
year: '2020'
...
---
_id: '16956'
article_number: '094503'
author:
- first_name: René Spencer
full_name: Chatwell, René Spencer
last_name: Chatwell
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. The Journal
of Chemical Physics. 2020. doi:10.1063/1.5142364
apa: Chatwell, R. S., & Vrabec, J. (2020). Bulk viscosity of liquid noble gases.
The Journal of Chemical Physics. https://doi.org/10.1063/1.5142364
bibtex: '@article{Chatwell_Vrabec_2020, title={Bulk viscosity of liquid noble gases},
DOI={10.1063/1.5142364}, number={094503},
journal={The Journal of Chemical Physics}, author={Chatwell, René Spencer and
Vrabec, Jadran}, year={2020} }'
chicago: Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble
Gases.” The Journal of Chemical Physics, 2020. https://doi.org/10.1063/1.5142364.
ieee: R. S. Chatwell and J. Vrabec, “Bulk viscosity of liquid noble gases,” The
Journal of Chemical Physics, 2020.
mla: Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble
Gases.” The Journal of Chemical Physics, 094503, 2020, doi:10.1063/1.5142364.
short: R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).
date_created: 2020-05-15T07:25:13Z
date_updated: 2022-01-06T06:53:00Z
doi: 10.1063/1.5142364
keyword:
- pc2-ressources
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Bulk viscosity of liquid noble gases
type: journal_article
user_id: '61189'
year: '2020'
...
---
_id: '41028'
article_number: '214301'
author:
- first_name: Maria A.
full_name: Naumova, Maria A.
last_name: Naumova
- first_name: Aleksandr
full_name: Kalinko, Aleksandr
last_name: Kalinko
- first_name: Joanne W. L.
full_name: Wong, Joanne W. L.
last_name: Wong
- first_name: Sol
full_name: Alvarez Gutierrez, Sol
last_name: Alvarez Gutierrez
- first_name: Jie
full_name: Meng, Jie
last_name: Meng
- first_name: Mingli
full_name: Liang, Mingli
last_name: Liang
- first_name: Mohamed
full_name: Abdellah, Mohamed
last_name: Abdellah
- first_name: Huifang
full_name: Geng, Huifang
last_name: Geng
- first_name: Weihua
full_name: Lin, Weihua
last_name: Lin
- first_name: Katharina
full_name: Kubicek, Katharina
last_name: Kubicek
- first_name: Mykola
full_name: Biednov, Mykola
last_name: Biednov
- first_name: Frederico
full_name: Lima, Frederico
last_name: Lima
- first_name: Andreas
full_name: Galler, Andreas
last_name: Galler
- first_name: Peter
full_name: Zalden, Peter
last_name: Zalden
- first_name: Stefano
full_name: Checchia, Stefano
last_name: Checchia
- first_name: Pierre-Adrien
full_name: Mante, Pierre-Adrien
last_name: Mante
- first_name: Jennifer
full_name: Zimara, Jennifer
last_name: Zimara
- first_name: Dirk
full_name: Schwarzer, Dirk
last_name: Schwarzer
- first_name: Serhiy
full_name: Demeshko, Serhiy
last_name: Demeshko
- first_name: Vadim
full_name: Murzin, Vadim
last_name: Murzin
- first_name: David
full_name: Gosztola, David
last_name: Gosztola
- first_name: Martin
full_name: Jarenmark, Martin
last_name: Jarenmark
- first_name: Jianxin
full_name: Zhang, Jianxin
last_name: Zhang
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
- first_name: Max Latevi
full_name: Lawson Daku, Max Latevi
last_name: Lawson Daku
- first_name: Dmitry
full_name: Khakhulin, Dmitry
last_name: Khakhulin
- first_name: Wojciech
full_name: Gawelda, Wojciech
last_name: Gawelda
- first_name: Christian
full_name: Bressler, Christian
last_name: Bressler
- first_name: Franc
full_name: Meyer, Franc
last_name: Meyer
- first_name: Kaibo
full_name: Zheng, Kaibo
last_name: Zheng
- first_name: Sophie E.
full_name: Canton, Sophie E.
last_name: Canton
citation:
ama: Naumova MA, Kalinko A, Wong JWL, et al. Exploring the light-induced dynamics
in solvated metallogrid complexes with femtosecond pulses across the electromagnetic
spectrum. The Journal of Chemical Physics. 2020;152(21). doi:10.1063/1.5138641
apa: Naumova, M. A., Kalinko, A., Wong, J. W. L., Alvarez Gutierrez, S., Meng, J.,
Liang, M., Abdellah, M., Geng, H., Lin, W., Kubicek, K., Biednov, M., Lima, F.,
Galler, A., Zalden, P., Checchia, S., Mante, P.-A., Zimara, J., Schwarzer, D.,
Demeshko, S., … Canton, S. E. (2020). Exploring the light-induced dynamics in
solvated metallogrid complexes with femtosecond pulses across the electromagnetic
spectrum. The Journal of Chemical Physics, 152(21), Article 214301.
https://doi.org/10.1063/1.5138641
bibtex: '@article{Naumova_Kalinko_Wong_Alvarez Gutierrez_Meng_Liang_Abdellah_Geng_Lin_Kubicek_et
al._2020, title={Exploring the light-induced dynamics in solvated metallogrid
complexes with femtosecond pulses across the electromagnetic spectrum}, volume={152},
DOI={10.1063/1.5138641}, number={21214301},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Naumova,
Maria A. and Kalinko, Aleksandr and Wong, Joanne W. L. and Alvarez Gutierrez,
Sol and Meng, Jie and Liang, Mingli and Abdellah, Mohamed and Geng, Huifang and
Lin, Weihua and Kubicek, Katharina and et al.}, year={2020} }'
chicago: Naumova, Maria A., Aleksandr Kalinko, Joanne W. L. Wong, Sol Alvarez Gutierrez,
Jie Meng, Mingli Liang, Mohamed Abdellah, et al. “Exploring the Light-Induced
Dynamics in Solvated Metallogrid Complexes with Femtosecond Pulses across the
Electromagnetic Spectrum.” The Journal of Chemical Physics 152, no. 21
(2020). https://doi.org/10.1063/1.5138641.
ieee: 'M. A. Naumova et al., “Exploring the light-induced dynamics in solvated
metallogrid complexes with femtosecond pulses across the electromagnetic spectrum,”
The Journal of Chemical Physics, vol. 152, no. 21, Art. no. 214301, 2020,
doi: 10.1063/1.5138641.'
mla: Naumova, Maria A., et al. “Exploring the Light-Induced Dynamics in Solvated
Metallogrid Complexes with Femtosecond Pulses across the Electromagnetic Spectrum.”
The Journal of Chemical Physics, vol. 152, no. 21, 214301, AIP Publishing,
2020, doi:10.1063/1.5138641.
short: M.A. Naumova, A. Kalinko, J.W.L. Wong, S. Alvarez Gutierrez, J. Meng, M.
Liang, M. Abdellah, H. Geng, W. Lin, K. Kubicek, M. Biednov, F. Lima, A. Galler,
P. Zalden, S. Checchia, P.-A. Mante, J. Zimara, D. Schwarzer, S. Demeshko, V.
Murzin, D. Gosztola, M. Jarenmark, J. Zhang, M. Bauer, M.L. Lawson Daku, D. Khakhulin,
W. Gawelda, C. Bressler, F. Meyer, K. Zheng, S.E. Canton, The Journal of Chemical
Physics 152 (2020).
date_created: 2023-01-30T17:51:09Z
date_updated: 2023-01-31T08:25:38Z
department:
- _id: '35'
- _id: '306'
doi: 10.1063/1.5138641
intvolume: ' 152'
issue: '21'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Exploring the light-induced dynamics in solvated metallogrid complexes with
femtosecond pulses across the electromagnetic spectrum
type: journal_article
user_id: '27611'
volume: 152
year: '2020'
...
---
_id: '21944'
article_number: '044116'
author:
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Lorenzo
full_name: Boninsegna, Lorenzo
last_name: Boninsegna
- first_name: Cecilia
full_name: Clementi, Cecilia
last_name: Clementi
citation:
ama: Nüske F, Boninsegna L, Clementi C. Coarse-graining molecular systems by spectral
matching. The Journal of Chemical Physics. 2019. doi:10.1063/1.5100131
apa: Nüske, F., Boninsegna, L., & Clementi, C. (2019). Coarse-graining molecular
systems by spectral matching. The Journal of Chemical Physics. https://doi.org/10.1063/1.5100131
bibtex: '@article{Nüske_Boninsegna_Clementi_2019, title={Coarse-graining molecular
systems by spectral matching}, DOI={10.1063/1.5100131},
number={044116}, journal={The Journal of Chemical Physics}, author={Nüske, Feliks
and Boninsegna, Lorenzo and Clementi, Cecilia}, year={2019} }'
chicago: Nüske, Feliks, Lorenzo Boninsegna, and Cecilia Clementi. “Coarse-Graining
Molecular Systems by Spectral Matching.” The Journal of Chemical Physics,
2019. https://doi.org/10.1063/1.5100131.
ieee: F. Nüske, L. Boninsegna, and C. Clementi, “Coarse-graining molecular systems
by spectral matching,” The Journal of Chemical Physics, 2019.
mla: Nüske, Feliks, et al. “Coarse-Graining Molecular Systems by Spectral Matching.”
The Journal of Chemical Physics, 044116, 2019, doi:10.1063/1.5100131.
short: F. Nüske, L. Boninsegna, C. Clementi, The Journal of Chemical Physics (2019).
date_created: 2021-04-30T17:01:13Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.5100131
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Coarse-graining molecular systems by spectral matching
type: journal_article
user_id: '81513'
year: '2019'
...
---
_id: '16955'
article_number: '044704'
author:
- first_name: Matthias
full_name: Heinen, Matthias
last_name: Heinen
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: Heinen M, Vrabec J. Evaporation sampled by stationary molecular dynamics simulation.
The Journal of Chemical Physics. 2019. doi:10.1063/1.5111759
apa: Heinen, M., & Vrabec, J. (2019). Evaporation sampled by stationary molecular
dynamics simulation. The Journal of Chemical Physics. https://doi.org/10.1063/1.5111759
bibtex: '@article{Heinen_Vrabec_2019, title={Evaporation sampled by stationary molecular
dynamics simulation}, DOI={10.1063/1.5111759},
number={044704}, journal={The Journal of Chemical Physics}, author={Heinen, Matthias
and Vrabec, Jadran}, year={2019} }'
chicago: Heinen, Matthias, and Jadran Vrabec. “Evaporation Sampled by Stationary
Molecular Dynamics Simulation.” The Journal of Chemical Physics, 2019.
https://doi.org/10.1063/1.5111759.
ieee: M. Heinen and J. Vrabec, “Evaporation sampled by stationary molecular dynamics
simulation,” The Journal of Chemical Physics, 2019.
mla: Heinen, Matthias, and Jadran Vrabec. “Evaporation Sampled by Stationary Molecular
Dynamics Simulation.” The Journal of Chemical Physics, 044704, 2019, doi:10.1063/1.5111759.
short: M. Heinen, J. Vrabec, The Journal of Chemical Physics (2019).
date_created: 2020-05-15T07:25:04Z
date_updated: 2022-01-06T06:53:00Z
doi: 10.1063/1.5111759
keyword:
- pc2-ressources
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Evaporation sampled by stationary molecular dynamics simulation
type: journal_article
user_id: '61189'
year: '2019'
...
---
_id: '21942'
article_number: '241723'
author:
- first_name: Lorenzo
full_name: Boninsegna, Lorenzo
last_name: Boninsegna
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Cecilia
full_name: Clementi, Cecilia
last_name: Clementi
citation:
ama: Boninsegna L, Nüske F, Clementi C. Sparse learning of stochastic dynamical
equations. The Journal of Chemical Physics. 2018. doi:10.1063/1.5018409
apa: Boninsegna, L., Nüske, F., & Clementi, C. (2018). Sparse learning of stochastic
dynamical equations. The Journal of Chemical Physics. https://doi.org/10.1063/1.5018409
bibtex: '@article{Boninsegna_Nüske_Clementi_2018, title={Sparse learning of stochastic
dynamical equations}, DOI={10.1063/1.5018409},
number={241723}, journal={The Journal of Chemical Physics}, author={Boninsegna,
Lorenzo and Nüske, Feliks and Clementi, Cecilia}, year={2018} }'
chicago: Boninsegna, Lorenzo, Feliks Nüske, and Cecilia Clementi. “Sparse Learning
of Stochastic Dynamical Equations.” The Journal of Chemical Physics, 2018.
https://doi.org/10.1063/1.5018409.
ieee: L. Boninsegna, F. Nüske, and C. Clementi, “Sparse learning of stochastic dynamical
equations,” The Journal of Chemical Physics, 2018.
mla: Boninsegna, Lorenzo, et al. “Sparse Learning of Stochastic Dynamical Equations.”
The Journal of Chemical Physics, 241723, 2018, doi:10.1063/1.5018409.
short: L. Boninsegna, F. Nüske, C. Clementi, The Journal of Chemical Physics (2018).
date_created: 2021-04-30T16:59:39Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.5018409
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Sparse learning of stochastic dynamical equations
type: journal_article
user_id: '81513'
year: '2018'
...
---
_id: '21943'
article_number: '244119'
author:
- first_name: Eugen
full_name: Hruska, Eugen
last_name: Hruska
- first_name: Jayvee R.
full_name: Abella, Jayvee R.
last_name: Abella
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Lydia E.
full_name: Kavraki, Lydia E.
last_name: Kavraki
- first_name: Cecilia
full_name: Clementi, Cecilia
last_name: Clementi
citation:
ama: Hruska E, Abella JR, Nüske F, Kavraki LE, Clementi C. Quantitative comparison
of adaptive sampling methods for protein dynamics. The Journal of Chemical
Physics. 2018. doi:10.1063/1.5053582
apa: Hruska, E., Abella, J. R., Nüske, F., Kavraki, L. E., & Clementi, C. (2018).
Quantitative comparison of adaptive sampling methods for protein dynamics. The
Journal of Chemical Physics. https://doi.org/10.1063/1.5053582
bibtex: '@article{Hruska_Abella_Nüske_Kavraki_Clementi_2018, title={Quantitative
comparison of adaptive sampling methods for protein dynamics}, DOI={10.1063/1.5053582},
number={244119}, journal={The Journal of Chemical Physics}, author={Hruska, Eugen
and Abella, Jayvee R. and Nüske, Feliks and Kavraki, Lydia E. and Clementi, Cecilia},
year={2018} }'
chicago: Hruska, Eugen, Jayvee R. Abella, Feliks Nüske, Lydia E. Kavraki, and Cecilia
Clementi. “Quantitative Comparison of Adaptive Sampling Methods for Protein Dynamics.”
The Journal of Chemical Physics, 2018. https://doi.org/10.1063/1.5053582.
ieee: E. Hruska, J. R. Abella, F. Nüske, L. E. Kavraki, and C. Clementi, “Quantitative
comparison of adaptive sampling methods for protein dynamics,” The Journal
of Chemical Physics, 2018.
mla: Hruska, Eugen, et al. “Quantitative Comparison of Adaptive Sampling Methods
for Protein Dynamics.” The Journal of Chemical Physics, 244119, 2018, doi:10.1063/1.5053582.
short: E. Hruska, J.R. Abella, F. Nüske, L.E. Kavraki, C. Clementi, The Journal
of Chemical Physics (2018).
date_created: 2021-04-30T17:00:24Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.5053582
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Quantitative comparison of adaptive sampling methods for protein dynamics
type: journal_article
user_id: '81513'
year: '2018'
...
---
_id: '41834'
article_number: '014901'
author:
- first_name: Markus
full_name: Hansch, Markus
last_name: Hansch
- first_name: Benjamin
full_name: Hämisch, Benjamin
last_name: Hämisch
- first_name: Ralf
full_name: Schweins, Ralf
last_name: Schweins
- first_name: Sylvain
full_name: Prévost, Sylvain
last_name: Prévost
- first_name: Klaus
full_name: Huber, Klaus
id: '237'
last_name: Huber
citation:
ama: 'Hansch M, Hämisch B, Schweins R, Prévost S, Huber K. Liquid-liquid phase separation
in dilute solutions of poly(styrene sulfonate) with multivalent cations: Phase
diagrams, chain morphology, and impact of temperature. The Journal of Chemical
Physics. 2018;148(1). doi:10.1063/1.5006618'
apa: 'Hansch, M., Hämisch, B., Schweins, R., Prévost, S., & Huber, K. (2018).
Liquid-liquid phase separation in dilute solutions of poly(styrene sulfonate)
with multivalent cations: Phase diagrams, chain morphology, and impact of temperature.
The Journal of Chemical Physics, 148(1), Article 014901. https://doi.org/10.1063/1.5006618'
bibtex: '@article{Hansch_Hämisch_Schweins_Prévost_Huber_2018, title={Liquid-liquid
phase separation in dilute solutions of poly(styrene sulfonate) with multivalent
cations: Phase diagrams, chain morphology, and impact of temperature}, volume={148},
DOI={10.1063/1.5006618}, number={1014901},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hansch,
Markus and Hämisch, Benjamin and Schweins, Ralf and Prévost, Sylvain and Huber,
Klaus}, year={2018} }'
chicago: 'Hansch, Markus, Benjamin Hämisch, Ralf Schweins, Sylvain Prévost, and
Klaus Huber. “Liquid-Liquid Phase Separation in Dilute Solutions of Poly(Styrene
Sulfonate) with Multivalent Cations: Phase Diagrams, Chain Morphology, and Impact
of Temperature.” The Journal of Chemical Physics 148, no. 1 (2018). https://doi.org/10.1063/1.5006618.'
ieee: 'M. Hansch, B. Hämisch, R. Schweins, S. Prévost, and K. Huber, “Liquid-liquid
phase separation in dilute solutions of poly(styrene sulfonate) with multivalent
cations: Phase diagrams, chain morphology, and impact of temperature,” The
Journal of Chemical Physics, vol. 148, no. 1, Art. no. 014901, 2018, doi:
10.1063/1.5006618.'
mla: 'Hansch, Markus, et al. “Liquid-Liquid Phase Separation in Dilute Solutions
of Poly(Styrene Sulfonate) with Multivalent Cations: Phase Diagrams, Chain Morphology,
and Impact of Temperature.” The Journal of Chemical Physics, vol. 148,
no. 1, 014901, AIP Publishing, 2018, doi:10.1063/1.5006618.'
short: M. Hansch, B. Hämisch, R. Schweins, S. Prévost, K. Huber, The Journal of
Chemical Physics 148 (2018).
date_created: 2023-02-06T12:45:47Z
date_updated: 2023-02-06T12:46:08Z
department:
- _id: '314'
doi: 10.1063/1.5006618
intvolume: ' 148'
issue: '1'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: 'Liquid-liquid phase separation in dilute solutions of poly(styrene sulfonate)
with multivalent cations: Phase diagrams, chain morphology, and impact of temperature'
type: journal_article
user_id: '237'
volume: 148
year: '2018'
...
---
_id: '41832'
article_number: '163318'
author:
- first_name: Anna
full_name: Urbanski, Anna
last_name: Urbanski
- first_name: Markus
full_name: Hansch, Markus
last_name: Hansch
- first_name: Carlos G.
full_name: Lopez, Carlos G.
last_name: Lopez
- first_name: Ralf
full_name: Schweins, Ralf
last_name: Schweins
- first_name: Yvonne
full_name: Hertle, Yvonne
last_name: Hertle
- first_name: Thomas
full_name: Hellweg, Thomas
last_name: Hellweg
- first_name: Frank
full_name: Polzer, Frank
last_name: Polzer
- first_name: Klaus
full_name: Huber, Klaus
id: '237'
last_name: Huber
citation:
ama: Urbanski A, Hansch M, Lopez CG, et al. Polyacrylates in the presence of an
extraordinary monovalent cation—Solution behavior and metal nanoparticle formation.
The Journal of Chemical Physics. 2018;149(16). doi:10.1063/1.5028182
apa: Urbanski, A., Hansch, M., Lopez, C. G., Schweins, R., Hertle, Y., Hellweg,
T., Polzer, F., & Huber, K. (2018). Polyacrylates in the presence of an extraordinary
monovalent cation—Solution behavior and metal nanoparticle formation. The Journal
of Chemical Physics, 149(16), Article 163318. https://doi.org/10.1063/1.5028182
bibtex: '@article{Urbanski_Hansch_Lopez_Schweins_Hertle_Hellweg_Polzer_Huber_2018,
title={Polyacrylates in the presence of an extraordinary monovalent cation—Solution
behavior and metal nanoparticle formation}, volume={149}, DOI={10.1063/1.5028182},
number={16163318}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
author={Urbanski, Anna and Hansch, Markus and Lopez, Carlos G. and Schweins, Ralf
and Hertle, Yvonne and Hellweg, Thomas and Polzer, Frank and Huber, Klaus}, year={2018}
}'
chicago: Urbanski, Anna, Markus Hansch, Carlos G. Lopez, Ralf Schweins, Yvonne Hertle,
Thomas Hellweg, Frank Polzer, and Klaus Huber. “Polyacrylates in the Presence
of an Extraordinary Monovalent Cation—Solution Behavior and Metal Nanoparticle
Formation.” The Journal of Chemical Physics 149, no. 16 (2018). https://doi.org/10.1063/1.5028182.
ieee: 'A. Urbanski et al., “Polyacrylates in the presence of an extraordinary
monovalent cation—Solution behavior and metal nanoparticle formation,” The
Journal of Chemical Physics, vol. 149, no. 16, Art. no. 163318, 2018, doi:
10.1063/1.5028182.'
mla: Urbanski, Anna, et al. “Polyacrylates in the Presence of an Extraordinary Monovalent
Cation—Solution Behavior and Metal Nanoparticle Formation.” The Journal of
Chemical Physics, vol. 149, no. 16, 163318, AIP Publishing, 2018, doi:10.1063/1.5028182.
short: A. Urbanski, M. Hansch, C.G. Lopez, R. Schweins, Y. Hertle, T. Hellweg, F.
Polzer, K. Huber, The Journal of Chemical Physics 149 (2018).
date_created: 2023-02-06T12:43:56Z
date_updated: 2023-02-06T12:44:23Z
department:
- _id: '314'
doi: 10.1063/1.5028182
intvolume: ' 149'
issue: '16'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Polyacrylates in the presence of an extraordinary monovalent cation—Solution
behavior and metal nanoparticle formation
type: journal_article
user_id: '237'
volume: 149
year: '2018'
...
---
_id: '41833'
article_number: '114906'
author:
- first_name: Markus
full_name: Hansch, Markus
last_name: Hansch
- first_name: Hans Peter
full_name: Kaub, Hans Peter
last_name: Kaub
- first_name: Sascha
full_name: Deck, Sascha
last_name: Deck
- first_name: Nico
full_name: Carl, Nico
last_name: Carl
- first_name: Klaus
full_name: Huber, Klaus
id: '237'
last_name: Huber
citation:
ama: Hansch M, Kaub HP, Deck S, Carl N, Huber K. Reaction enthalpy from the binding
of multivalent cations to anionic polyelectrolytes in dilute solutions. The
Journal of Chemical Physics. 2018;148(11). doi:10.1063/1.5019877
apa: Hansch, M., Kaub, H. P., Deck, S., Carl, N., & Huber, K. (2018). Reaction
enthalpy from the binding of multivalent cations to anionic polyelectrolytes in
dilute solutions. The Journal of Chemical Physics, 148(11), Article
114906. https://doi.org/10.1063/1.5019877
bibtex: '@article{Hansch_Kaub_Deck_Carl_Huber_2018, title={Reaction enthalpy from
the binding of multivalent cations to anionic polyelectrolytes in dilute solutions},
volume={148}, DOI={10.1063/1.5019877},
number={11114906}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
author={Hansch, Markus and Kaub, Hans Peter and Deck, Sascha and Carl, Nico and
Huber, Klaus}, year={2018} }'
chicago: Hansch, Markus, Hans Peter Kaub, Sascha Deck, Nico Carl, and Klaus Huber.
“Reaction Enthalpy from the Binding of Multivalent Cations to Anionic Polyelectrolytes
in Dilute Solutions.” The Journal of Chemical Physics 148, no. 11 (2018).
https://doi.org/10.1063/1.5019877.
ieee: 'M. Hansch, H. P. Kaub, S. Deck, N. Carl, and K. Huber, “Reaction enthalpy
from the binding of multivalent cations to anionic polyelectrolytes in dilute
solutions,” The Journal of Chemical Physics, vol. 148, no. 11, Art. no.
114906, 2018, doi: 10.1063/1.5019877.'
mla: Hansch, Markus, et al. “Reaction Enthalpy from the Binding of Multivalent Cations
to Anionic Polyelectrolytes in Dilute Solutions.” The Journal of Chemical Physics,
vol. 148, no. 11, 114906, AIP Publishing, 2018, doi:10.1063/1.5019877.
short: M. Hansch, H.P. Kaub, S. Deck, N. Carl, K. Huber, The Journal of Chemical
Physics 148 (2018).
date_created: 2023-02-06T12:45:00Z
date_updated: 2023-02-06T12:45:20Z
department:
- _id: '314'
doi: 10.1063/1.5019877
intvolume: ' 148'
issue: '11'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes
in dilute solutions
type: journal_article
user_id: '237'
volume: 148
year: '2018'
...
---
_id: '21938'
article_number: '094104'
author:
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Hao
full_name: Wu, Hao
last_name: Wu
- first_name: Jan-Hendrik
full_name: Prinz, Jan-Hendrik
last_name: Prinz
- first_name: Christoph
full_name: Wehmeyer, Christoph
last_name: Wehmeyer
- first_name: Cecilia
full_name: Clementi, Cecilia
last_name: Clementi
- first_name: Frank
full_name: Noé, Frank
last_name: Noé
citation:
ama: Nüske F, Wu H, Prinz J-H, Wehmeyer C, Clementi C, Noé F. Markov state models
from short non-equilibrium simulations—Analysis and correction of estimation bias.
The Journal of Chemical Physics. 2017. doi:10.1063/1.4976518
apa: Nüske, F., Wu, H., Prinz, J.-H., Wehmeyer, C., Clementi, C., & Noé, F.
(2017). Markov state models from short non-equilibrium simulations—Analysis and
correction of estimation bias. The Journal of Chemical Physics. https://doi.org/10.1063/1.4976518
bibtex: '@article{Nüske_Wu_Prinz_Wehmeyer_Clementi_Noé_2017, title={Markov state
models from short non-equilibrium simulations—Analysis and correction of estimation
bias}, DOI={10.1063/1.4976518},
number={094104}, journal={The Journal of Chemical Physics}, author={Nüske, Feliks
and Wu, Hao and Prinz, Jan-Hendrik and Wehmeyer, Christoph and Clementi, Cecilia
and Noé, Frank}, year={2017} }'
chicago: Nüske, Feliks, Hao Wu, Jan-Hendrik Prinz, Christoph Wehmeyer, Cecilia Clementi,
and Frank Noé. “Markov State Models from Short Non-Equilibrium Simulations—Analysis
and Correction of Estimation Bias.” The Journal of Chemical Physics, 2017.
https://doi.org/10.1063/1.4976518.
ieee: F. Nüske, H. Wu, J.-H. Prinz, C. Wehmeyer, C. Clementi, and F. Noé, “Markov
state models from short non-equilibrium simulations—Analysis and correction of
estimation bias,” The Journal of Chemical Physics, 2017.
mla: Nüske, Feliks, et al. “Markov State Models from Short Non-Equilibrium Simulations—Analysis
and Correction of Estimation Bias.” The Journal of Chemical Physics, 094104,
2017, doi:10.1063/1.4976518.
short: F. Nüske, H. Wu, J.-H. Prinz, C. Wehmeyer, C. Clementi, F. Noé, The Journal
of Chemical Physics (2017).
date_created: 2021-04-30T16:55:31Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.4976518
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Markov state models from short non-equilibrium simulations—Analysis and correction
of estimation bias
type: journal_article
user_id: '81513'
year: '2017'
...
---
_id: '21939'
article_number: '154104'
author:
- first_name: Hao
full_name: Wu, Hao
last_name: Wu
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Fabian
full_name: Paul, Fabian
last_name: Paul
- first_name: Stefan
full_name: Klus, Stefan
last_name: Klus
- first_name: Péter
full_name: Koltai, Péter
last_name: Koltai
- first_name: Frank
full_name: Noé, Frank
last_name: Noé
citation:
ama: 'Wu H, Nüske F, Paul F, Klus S, Koltai P, Noé F. Variational Koopman models:
Slow collective variables and molecular kinetics from short off-equilibrium simulations.
The Journal of Chemical Physics. 2017. doi:10.1063/1.4979344'
apa: 'Wu, H., Nüske, F., Paul, F., Klus, S., Koltai, P., & Noé, F. (2017). Variational
Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium
simulations. The Journal of Chemical Physics. https://doi.org/10.1063/1.4979344'
bibtex: '@article{Wu_Nüske_Paul_Klus_Koltai_Noé_2017, title={Variational Koopman
models: Slow collective variables and molecular kinetics from short off-equilibrium
simulations}, DOI={10.1063/1.4979344},
number={154104}, journal={The Journal of Chemical Physics}, author={Wu, Hao and
Nüske, Feliks and Paul, Fabian and Klus, Stefan and Koltai, Péter and Noé, Frank},
year={2017} }'
chicago: 'Wu, Hao, Feliks Nüske, Fabian Paul, Stefan Klus, Péter Koltai, and Frank
Noé. “Variational Koopman Models: Slow Collective Variables and Molecular Kinetics
from Short off-Equilibrium Simulations.” The Journal of Chemical Physics,
2017. https://doi.org/10.1063/1.4979344.'
ieee: 'H. Wu, F. Nüske, F. Paul, S. Klus, P. Koltai, and F. Noé, “Variational Koopman
models: Slow collective variables and molecular kinetics from short off-equilibrium
simulations,” The Journal of Chemical Physics, 2017.'
mla: 'Wu, Hao, et al. “Variational Koopman Models: Slow Collective Variables and
Molecular Kinetics from Short off-Equilibrium Simulations.” The Journal of
Chemical Physics, 154104, 2017, doi:10.1063/1.4979344.'
short: H. Wu, F. Nüske, F. Paul, S. Klus, P. Koltai, F. Noé, The Journal of Chemical
Physics (2017).
date_created: 2021-04-30T16:57:21Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.4979344
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: 'Variational Koopman models: Slow collective variables and molecular kinetics
from short off-equilibrium simulations'
type: journal_article
user_id: '81513'
year: '2017'
...
---
_id: '21937'
article_number: '054105'
author:
- first_name: Feliks
full_name: Nüske, Feliks
id: '81513'
last_name: Nüske
orcid: 0000-0003-2444-7889
- first_name: Reinhold
full_name: Schneider, Reinhold
last_name: Schneider
- first_name: Francesca
full_name: Vitalini, Francesca
last_name: Vitalini
- first_name: Frank
full_name: Noé, Frank
last_name: Noé
citation:
ama: Nüske F, Schneider R, Vitalini F, Noé F. Variational tensor approach for approximating
the rare-event kinetics of macromolecular systems. The Journal of Chemical
Physics. 2016. doi:10.1063/1.4940774
apa: Nüske, F., Schneider, R., Vitalini, F., & Noé, F. (2016). Variational tensor
approach for approximating the rare-event kinetics of macromolecular systems.
The Journal of Chemical Physics. https://doi.org/10.1063/1.4940774
bibtex: '@article{Nüske_Schneider_Vitalini_Noé_2016, title={Variational tensor approach
for approximating the rare-event kinetics of macromolecular systems}, DOI={10.1063/1.4940774}, number={054105},
journal={The Journal of Chemical Physics}, author={Nüske, Feliks and Schneider,
Reinhold and Vitalini, Francesca and Noé, Frank}, year={2016} }'
chicago: Nüske, Feliks, Reinhold Schneider, Francesca Vitalini, and Frank Noé. “Variational
Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems.”
The Journal of Chemical Physics, 2016. https://doi.org/10.1063/1.4940774.
ieee: F. Nüske, R. Schneider, F. Vitalini, and F. Noé, “Variational tensor approach
for approximating the rare-event kinetics of macromolecular systems,” The Journal
of Chemical Physics, 2016.
mla: Nüske, Feliks, et al. “Variational Tensor Approach for Approximating the Rare-Event
Kinetics of Macromolecular Systems.” The Journal of Chemical Physics, 054105,
2016, doi:10.1063/1.4940774.
short: F. Nüske, R. Schneider, F. Vitalini, F. Noé, The Journal of Chemical Physics
(2016).
date_created: 2021-04-30T16:54:43Z
date_updated: 2022-01-06T06:55:20Z
department:
- _id: '101'
doi: 10.1063/1.4940774
extern: '1'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Variational tensor approach for approximating the rare-event kinetics of macromolecular
systems
type: journal_article
user_id: '81513'
year: '2016'
...
---
_id: '10035'
article_number: '234113'
author:
- first_name: Yanlu
full_name: Li, Yanlu
last_name: Li
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the
Slater-Janak transition state model. The Journal of Chemical Physics. 2014.
doi:10.1063/1.4883737
apa: Li, Y., Sanna, S., & Schmidt, W. G. (2014). Modeling intrinsic defects
in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical
Physics. https://doi.org/10.1063/1.4883737
bibtex: '@article{Li_Sanna_Schmidt_2014, title={Modeling intrinsic defects in LiNbO3
within the Slater-Janak transition state model}, DOI={10.1063/1.4883737},
number={234113}, journal={The Journal of Chemical Physics}, author={Li, Yanlu
and Sanna, Simone and Schmidt, Wolf Gero}, year={2014} }'
chicago: Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects
in LiNbO3 within the Slater-Janak Transition State Model.” The Journal of Chemical
Physics, 2014. https://doi.org/10.1063/1.4883737.
ieee: Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3
within the Slater-Janak transition state model,” The Journal of Chemical Physics,
2014.
mla: Li, Yanlu, et al. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak
Transition State Model.” The Journal of Chemical Physics, 234113, 2014,
doi:10.1063/1.4883737.
short: Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
date_created: 2019-05-29T08:55:30Z
date_updated: 2022-01-06T06:50:27Z
department:
- _id: '15'
doi: 10.1063/1.4883737
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
status: public
title: Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state
model
type: journal_article
user_id: '16199'
year: '2014'
...