---
_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: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '22220'
abstract:
- lang: eng
text: Abstract Developing resource-abundant and sustainable metal-free bifunctional
oxygen electrocatalysts is essential for the practical application of zinc–air
batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active
lone pair electrons can be promising for oxygen electrocatalysts, which, however,
suffers from low catalytic activity and poor electrochemical stability. Herein,
guided by density functional theory (DFT) calculations, an efficient metal-free
electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic
carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c
can efficiently regulate the electron transfer from BP to graphitic carbon nitride
and significantly promote the OOH* adsorption on phosphorus atoms. Impressively,
the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV
at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art
among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits
a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing
the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are
assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak
power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The
acquired insights into interfacial covalent bonds pave the way for the rational
design of new and affordable metal-free catalysts.
author:
- first_name: Xia
full_name: Wang, Xia
last_name: Wang
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Christine Joy
full_name: Querebillo, Christine Joy
last_name: Querebillo
- first_name: Zhongquan
full_name: Liao, Zhongquan
last_name: Liao
- first_name: Dongqi
full_name: Li, Dongqi
last_name: Li
- first_name: Kui
full_name: Lin, Kui
last_name: Lin
- first_name: Martin
full_name: Hantusch, Martin
last_name: Hantusch
- first_name: Zdeněk
full_name: Sofer, Zdeněk
last_name: Sofer
- first_name: Baohua
full_name: Li, Baohua
last_name: Li
- first_name: Ehrenfried
full_name: Zschech, Ehrenfried
last_name: Zschech
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent
Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen
Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D.,
Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne,
T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.
Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752
bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et
al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black
Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752},
number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam
Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi
and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech,
Ehrenfried and et al.}, year={2021}, pages={2008752} }'
chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan
Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.”
Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.'
ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials,
vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.'
mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials,
vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K.
Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini,
M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
date_created: 2021-05-21T12:38:41Z
date_updated: 2022-07-21T09:25:33Z
department:
- _id: '304'
doi: https://doi.org/10.1002/adma.202008752
intvolume: ' 33'
issue: '20'
keyword:
- 2D materials
- bifunctional oxygen electrocatalysts
- black phosphorus
- oxygen evolution reaction
- zinc–air batteries
language:
- iso: eng
page: '2008752'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advanced Materials
status: public
title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus
for Electrocatalytic Oxygen Reactions
type: journal_article
user_id: '71051'
volume: 33
year: '2021'
...
---
_id: '29700'
abstract:
- lang: eng
text: We have carried out an extensive search for stable polymorphs of carbon nitride
with C3N5 stoichiometry using the minima hopping method. Contrary to the widely
held opinion that stacked{,} planar{,} graphite-like structures are energetically
the most stable carbon nitride polymorphs for various nitrogen contents{,} we
find that this does not apply for nitrogen-rich materials owing to the high abundance
of N–N bonds. In fact{,} our results disclose novel morphologies with moieties
not previously considered for C3N5. We demonstrate that nitrogen-rich compounds
crystallize in a large variety of different structures due to particular characteristics
of their energy landscapes. The newly found low-energy structures of C3N5 have
band gaps within good agreement with the values measured in experimental studies.
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of
nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432.
doi:10.1039/D0CP06185A'
apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem.
Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A'
bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi,
Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432}
}'
chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically
Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem.
Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.'
ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs
of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys.,
vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.'
mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich
Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal
Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.'
short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
date_created: 2022-01-31T11:00:05Z
date_updated: 2022-07-21T09:26:33Z
department:
- _id: '304'
doi: 10.1039/D0CP06185A
intvolume: ' 23'
language:
- iso: eng
page: 6422-6432
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5
study'
type: journal_article
user_id: '71051'
volume: 23
year: '2021'
...
---
_id: '29699'
author:
- first_name: S. Alireza
full_name: Ghasemi, S. Alireza
last_name: Ghasemi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107.
doi:10.1063/5.0037319
apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the
kinetic energy functional of non-interacting fermions. The Journal of Chemical
Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The
Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.},
year={2021}, pages={074107} }'
chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks
for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal
of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.'
ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic
energy functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.
short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
date_created: 2022-01-31T10:59:01Z
date_updated: 2022-01-31T10:59:48Z
department:
- _id: '304'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
language:
- iso: eng
page: '074107'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71692'
volume: 154
year: '2021'
...
---
_id: '29936'
author:
- first_name: Arjun
full_name: Ramaswami, Arjun
id: '49171'
last_name: Ramaswami
orcid: https://orcid.org/0000-0002-0909-1178
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for
Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In:
Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21'
apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the
Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21
bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing}, DOI={10.1007/978-3-030-79025-7_21},
booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications},
publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter,
Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }'
chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and
Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.'
ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design
Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,”
in Applied Reconfigurable Computing. Architectures, Tools, and Applications,
Cham: Springer International Publishing, 2021.'
mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT
Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International
Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International Publishing,
Cham, 2021.'
conference:
name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and
Applications
date_created: 2022-02-21T14:22:01Z
date_updated: 2023-09-26T11:40:45Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1007/978-3-030-79025-7_21
language:
- iso: eng
place: Cham
publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications
publication_identifier:
isbn:
- '9783030790240'
- '9783030790257'
issn:
- 0302-9743
- 1611-3349
publication_status: published
publisher: Springer International Publishing
quality_controlled: '1'
status: public
title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for
High-Performance Computing
type: book_chapter
user_id: '15278'
year: '2021'
...
---
_id: '19679'
abstract:
- lang: eng
text: In the present work, we provide an electronic structure based method
for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG)
spectra. The predictive power of this scheme is demonstrated at the air-water
interface. While the instantaneous fluctuations in dipole moment are obtained
using the maximally localized Wannier functions, the fluctuations in polarizability
are approximated to be proportional to the second moment of Wannier functions.
The spectrum henceforth obtained captures the signatures of hydrogen bond stretching,
bending, as well as low-frequency librational modes.
article_number: '3939'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939
apa: Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules,
25. https://doi.org/10.3390/molecules25173939
bibtex: '@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939},
number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.},
year={2020} }'
chicago: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules
25 (2020). https://doi.org/10.3390/molecules25173939.
ieee: D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
mla: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules,
vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
short: D. Ojha, T.D. Kühne, Molecules 25 (2020).
date_created: 2020-09-25T08:34:34Z
date_updated: 2022-01-06T06:54:09Z
department:
- _id: '304'
doi: 10.3390/molecules25173939
intvolume: ' 25'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecules
publication_identifier:
issn:
- 1420-3049
publication_status: published
status: public
title: “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum
at the Air-Water Interface
type: journal_article
user_id: '71692'
volume: 25
year: '2020'
...
---
_id: '19680'
abstract:
- lang: eng
text: This is the second part of a project on the foundations of first-principle
calculations of the electron transport in crystals at finite temperatures, aiming
at a predictive first-principles platform that combines ab-initio molecular dynamics
(AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered
crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP),
where Ω is the configuration space of the atomic degrees of freedom, G is the
space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
atomic-orbitals based formalism without breaking the covariance of the physical
observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
its self-averaging property and derive an optimal finite-volume approximation
for it. We also describe a numerical innovation that made possible AIMD simulations
with longer orbits and elaborate on the details of our simulations. Lastly, we
present numerical results on the transport coefficients of crystal silicon at
different temperatures.
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Emil
full_name: Prodan, Emil
last_name: Prodan
citation:
ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290'
apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from
first principles II: Transport coefficients. Annals of Physics, 421,
168290. https://doi.org/10.1016/j.aop.2020.168290'
bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290},
journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
Prodan, Emil}, year={2020}, pages={168290} }'
chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
from First Principles II: Transport Coefficients.” Annals of Physics 421
(2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.'
ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.'
mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.'
short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: ' 421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
issn:
- 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...
---
_id: '19681'
author:
- first_name: M. Alaraby
full_name: Salem, M. Alaraby
last_name: Salem
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated
mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920
apa: Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition
analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular
Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920
bibtex: '@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis
on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920},
journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.},
year={2020}, pages={1–6} }'
chicago: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
ieee: M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on
a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics,
pp. 1–6, 2020.
mla: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.
short: M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
date_created: 2020-09-25T08:40:24Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: 10.1080/00268976.2020.1797920
language:
- iso: eng
page: 1-6
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Physics
publication_identifier:
issn:
- 0026-8976
- 1362-3028
publication_status: published
status: public
title: Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism
for on-water catalysis
type: journal_article
user_id: '71692'
year: '2020'
...
---
_id: '21239'
abstract:
- lang: eng
text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is
a promising alternative route for an NH3 synthesis at ambient conditions to the
conventional high temperature and pressure Haber--Bosch process without the need
for hydrogen gas. Single metal ions or atoms are attractive candidates for the
catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement
of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance
relationships and mechanisms of N2 activation in such structures. Here, we report
density functional theory studies on the NRR catalyzed by single Au and Fe atoms
supported in graphitic C2N materials. Our results show that the metal atoms present
in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction
by strong adsorption and activation of N2. We further demonstrate that a lower
onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N
is theoretically predicted to be a potentially better NRR catalyst at ambient
conditions than Au--C2N owing to the larger adsorption energy of N2 molecules.
Furthermore, we have experimentally shown that single sites of Au and Fe supported
on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast
to our theoretical results, the Au-based catalyst performed slightly better with
a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of
8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is
due to the competitive hydrogen evolution reaction and higher desorption energy
of ammonia.
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Qing
full_name: Qin, Qing
last_name: Qin
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne,
T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10),
10061–10069. https://doi.org/10.1021/acsaem.0c01740
bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740},
number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical
Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus
and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069}
}'
chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin
Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.'
ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne,
“Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on
Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no.
10, pp. 10061–10069, 2020.
mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69,
doi:10.1021/acsaem.0c01740.
short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS
Applied Energy Materials 3 (2020) 10061–10069.
date_created: 2021-02-16T10:49:02Z
date_updated: 2022-01-06T06:54:50Z
department:
- _id: '304'
doi: 10.1021/acsaem.0c01740
intvolume: ' 3'
issue: '10'
language:
- iso: eng
page: 10061-10069
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Energy Materials
publisher: American Chemical Society
status: public
title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon
type: journal_article
user_id: '71692'
volume: 3
year: '2020'
...
---
_id: '17375'
author:
- first_name: Jiaqi
full_name: Zhou, Jiaqi
last_name: Zhou
- first_name: Mohammad
full_name: Khazaei, Mohammad
last_name: Khazaei
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Vei
full_name: Wang, Vei
last_name: Wang
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Kaoru
full_name: Ohno, Kaoru
last_name: Ohno
- first_name: Yoshiyuki
full_name: Kawazoe, Yoshiyuki
last_name: Kawazoe
- first_name: Yunye
full_name: Liang, Yunye
last_name: Liang
citation:
ama: 'Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states
in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C.
2020;8:5211-5221. doi:10.1039/C9TC06837F'
apa: 'Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang,
Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.
https://doi.org/10.1039/C9TC06837F'
bibtex: '@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation
of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles
study}, volume={8}, DOI={10.1039/C9TC06837F},
journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou,
Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas
D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221}
}'
chicago: 'Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne,
Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron
States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater.
Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.'
ieee: 'J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221,
2020.'
mla: 'Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized
MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal
Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.'
short: J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe,
Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
date_created: 2020-07-14T09:12:35Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1039/C9TC06837F
intvolume: ' 8'
language:
- iso: eng
page: 5211-5221
publication: J. Mater. Chem. C
publisher: The Royal Society of Chemistry
status: public
title: 'Modulation of nearly free electron states in hydroxyl-functionalized MXenes:
a first-principles study'
type: journal_article
user_id: '71692'
volume: 8
year: '2020'
...
---
_id: '17379'
author:
- first_name: 'Sudhir '
full_name: 'Kumar Sahoo, Sudhir '
last_name: Kumar Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Sam
full_name: Azadi, Sam
last_name: Azadi
- first_name: 'Zhenzhe '
full_name: 'Zhang, Zhenzhe '
last_name: Zhang
- first_name: ' Nadezda '
full_name: 'V Tarakina, Nadezda '
last_name: V Tarakina
- first_name: 'Martin '
full_name: 'Oschatz, Martin '
last_name: Oschatz
- first_name: 'Rustam '
full_name: 'Z. Khaliullin, Rustam '
last_name: Z. Khaliullin
- first_name: ' Markus '
full_name: 'Antonietti, Markus '
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption
in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1).
doi:10.1038/s41598-020-62638-z
apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda
, Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z
bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020,
title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials},
volume={10}, DOI={10.1038/s41598-020-62638-z},
number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske,
Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and
Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne,
Thomas}, year={2020} }'
chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V
Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas
Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”
Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
ieee: S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1,
2020.
mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen
Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M.
Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10
(2020).
date_created: 2020-07-14T09:31:03Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1038/s41598-020-62638-z
intvolume: ' 10'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
type: journal_article
user_id: '71692'
volume: 10
year: '2020'
...
---
_id: '17381'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Tobias
full_name: Kampfrath, Tobias
last_name: Kampfrath
- first_name: Douwe Jan
full_name: Bonthuis, Douwe Jan
last_name: Bonthuis
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Philip
full_name: Loche, Philip
last_name: Loche
- first_name: Roland R.
full_name: Netz, Roland R.
last_name: Netz
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas D.
full_name: K{\, Thomas D.
last_name: K{\
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen
bonding network of water following resonant terahertz excitation. Science Advances.
2020;6(17). doi:10.1126/sciadv.aay7074
apa: Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K.,
Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation. Science Advances, 6(17).
https://doi.org/10.1126/sciadv.aay7074
bibtex: '@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_Sajadi_2020,
title={Energy transfer within the hydrogen bonding network of water following
resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074},
number={17}, journal={Science Advances}, publisher={American Association for the
Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis,
Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and
Netz, Roland R. and Wolf, Martin and K{\, Thomas D. and Sajadi, Mohsen}, year={2020}
}'
chicago: Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos,
Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\,
and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water
Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020).
https://doi.org/10.1126/sciadv.aay7074.
ieee: H. Elgabarty et al., “Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation,” Science Advances, vol.
6, no. 17, 2020.
mla: Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network
of Water Following Resonant Terahertz Excitation.” Science Advances, vol.
6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
short: H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche,
R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
date_created: 2020-07-14T09:32:33Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1126/sciadv.aay7074
intvolume: ' 6'
issue: '17'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Science Advances
publisher: American Association for the Advancement of Science
status: public
title: Energy transfer within the hydrogen bonding network of water following resonant
terahertz excitation
type: journal_article
user_id: '71692'
volume: 6
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: '19844'
abstract:
- lang: eng
text: The defect-electronic properties of {112} microfaceted surfaces of epitaxially
grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and
photoelectron spectroscopy techniques after various surface treatments. The intrinsic
CuInSe2 surface is found to be largely passivated in terms of electronic defect
levels in the band-gap region. However, surface oxidation leads to an overall
high density of defect levels in conjunction with a considerable net surface dipole,
which persists even after oxide removal. Yet, a subsequent annealing under vacuum
restores the initial condition. Such oxidation/reduction cycles are reversible
for many times providing robust control of the surface and interface properties
in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively
adsorbs and subsequently diffuses to a subsurface site is proposed as the initial
step of the observed dipole formation. Our results emphasize the relevance of
oxidation-induced dipole effects at the thin film surface and provide a comprehensive
understanding toward passivation strategies of these surfaces.
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: David
full_name: Lockhorn, David
last_name: Lockhorn
- first_name: Alexander
full_name: Timmer, Alexander
last_name: Timmer
- first_name: Nabi
full_name: Aghdassi, Nabi
last_name: Aghdassi
- first_name: Helmut
full_name: Zacharias, Helmut
last_name: Zacharias
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Susanne
full_name: Siebentritt, Susanne
last_name: Siebentritt
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their
reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials.
2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
apa: Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias,
H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction
cycles and their reversible effect on the dipole formation at CuInSe2 surfaces.
Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401
bibtex: '@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020,
title={ Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth,
Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi,
Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini,
Hossein and Mönig, Harry}, year={2020}, pages={063401} }'
chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi
Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini,
and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the
Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401.
https://doi.org/10.1103/PhysRevMaterials.4.063401.'
ieee: 'A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible
effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials,
vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.'
mla: Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible
Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials,
vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
short: A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias,
T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020)
063401.
date_created: 2020-10-02T09:16:41Z
date_updated: 2022-07-21T09:32:16Z
department:
- _id: '304'
doi: 10.1103/PhysRevMaterials.4.063401
intvolume: ' 4'
language:
- iso: eng
page: '063401'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. Materials
publisher: American Physical Society
status: public
title: ' Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces'
type: journal_article
user_id: '71051'
volume: 4
year: '2020'
...
---
_id: '21112'
abstract:
- lang: eng
text: Photovoltaics is one of the most promising and fastest-growing renewable energy
technologies. Although the price-performance ratio of solar cells has improved
significantly over recent years{,} further systematic investigations are needed
to achieve higher performance and lower cost for future solar cells. In conjunction
with experiments{,} computer simulations are powerful tools to investigate the
thermodynamics and kinetics of solar cells. Over the last few years{,} we have
developed and employed advanced computational techniques to gain a better understanding
of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,}
we have utilized state-of-the-art data-driven science and machine learning for
the development of photovoltaic materials. In this Perspective{,} we review our
results along with a survey of the field.
author:
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M,
Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem
Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H.,
Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based
solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K
bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020,
title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22},
DOI={10.1039/D0CP04712K}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini,
S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler,
Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701}
}'
chicago: 'Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo,
Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of
Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701.
https://doi.org/10.1039/D0CP04712K.'
ieee: 'S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler,
M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”
Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.'
mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based
Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry,
2020, pp. 26682–701, doi:10.1039/D0CP04712K.
short: S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M.
Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
date_created: 2021-01-29T15:21:45Z
date_updated: 2022-07-21T09:34:02Z
department:
- _id: '304'
doi: 10.1039/D0CP04712K
intvolume: ' 22'
language:
- iso: eng
page: 26682-26701
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: In silico investigation of Cu(In,Ga)Se2-based solar cells
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '21240'
abstract:
- lang: eng
text: Rechargeable aqueous Zn-ion energy storage devices are promising candidates
for next-generation energy storage technologies. However, the lack of highly reversible
Zn2+-storage anode materials with low potential windows remains a primary concern.
Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF)
anode with high-kinetics Zn2+-storage capability. The well-organized pore channels
of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups
and efficient ion diffusion with a low energy barrier. The constructed PI-COF
anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high
rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles).
In situ Raman investigation and first-principle calculations clarify the two-step
Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively
charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling
PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9
∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1).
This study demonstrates the feasibility of covalent organic framework as Zn2+-storage
anodes and shows a promising prospect for constructing reliable aqueous energy
storage devices.
author:
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Naisa
full_name: Chandrasekhar, Naisa
last_name: Chandrasekhar
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Khoa Hoang
full_name: Ly, Khoa Hoang
last_name: Ly
- first_name: Haozhe
full_name: Zhang, Haozhe
last_name: Zhang
- first_name: Evgenia
full_name: Dmitrieva, Evgenia
last_name: Dmitrieva
- first_name: Chaolun
full_name: Liang, Chaolun
last_name: Liang
- first_name: Xihong
full_name: Lu, Xihong
last_name: Lu
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional
Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage
Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578.
doi:10.1021/jacs.0c07992
apa: Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang,
H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger,
I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent
Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal
of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992
bibtex: '@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et
al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework
Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992},
number={46}, journal={Journal of the American Chemical Society}, publisher={American
Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam
Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia
and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein
and et al.}, year={2020}, pages={19570–19578} }'
chicago: 'Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa
Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate
Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion
Energy Storage Devices.” Journal of the American Chemical Society 142,
no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.'
ieee: 'M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent
Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal
of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020,
doi: 10.1021/jacs.0c07992.'
mla: Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic
Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the
American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020,
pp. 19570–78, doi:10.1021/jacs.0c07992.
short: M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang,
E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X.
Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.
date_created: 2021-02-16T11:28:04Z
date_updated: 2022-07-21T09:38:24Z
department:
- _id: '304'
doi: 10.1021/jacs.0c07992
intvolume: ' 142'
issue: '46'
language:
- iso: eng
page: 19570-19578
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of the American Chemical Society
publication_identifier:
issn:
- 0002-7863
publisher: American Chemical Society
status: public
title: A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode
for Aqueous Zn-Ion Energy Storage Devices
type: journal_article
user_id: '71051'
volume: 142
year: '2020'
...
---
_id: '17374'
abstract:
- lang: eng
text: Lead halide perovskite semiconductors providing record efficiencies of solar
cells have usually mixed compositions doped in A- and X-sites to enhance the phase
stability. The cubic form of formamidinium (FA) lead iodide reveals excellent
opto-electronic properties but transforms at room temperature (RT) into a hexagonal
structure which does not effectively absorb visible light. This metastable form
and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly
characterized and insufficiently understood. We report here the vibrational properties
of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities,
and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution
are discussed. We support our results with the study of FAPbBr3 which expands
the identification of vibrational modes to the previously unpublished low frequency
region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads
to the coupling of the displacement of the A-site components and weakens the bonds
between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3
stability can be a product of the release of tensile stresses in the Pb–X bond,
which is reflected in a red-shift of the low frequency region of the Raman spectrum
(<200 cm−1).
author:
- first_name: Josefa
full_name: Ibaceta-Jaña, Josefa
last_name: Ibaceta-Jaña
- first_name: Ruslan
full_name: Muydinov, Ruslan
last_name: Muydinov
- first_name: Pamela
full_name: Rosado, Pamela
last_name: Rosado
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Olga
full_name: Nazarenko, Olga
last_name: Nazarenko
- first_name: Dmitry N.
full_name: Dirin, Dmitry N.
last_name: Dirin
- first_name: Dirk
full_name: Heinrich, Dirk
last_name: Heinrich
- first_name: Markus R.
full_name: Wagner, Markus R.
last_name: Wagner
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Bernd
full_name: Szyszka, Bernd
last_name: Szyszka
- first_name: Maksym V.
full_name: Kovalenko, Maksym V.
last_name: Kovalenko
- first_name: Axel
full_name: Hoffmann, Axel
last_name: Hoffmann
citation:
ama: Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide
hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys.
2020;22:5604-5614. doi:10.1039/C9CP06568G
apa: Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko,
O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko,
M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites
investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22,
5604–5614. https://doi.org/10.1039/C9CP06568G
bibtex: '@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et
al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated
by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G},
journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry},
author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini,
Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich,
Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614}
}'
chicago: 'Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini,
Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics
in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys.
Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.'
ieee: 'J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid
perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys.,
vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.'
mla: Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites
Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22,
The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.
short: J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko,
D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A.
Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
date_created: 2020-07-14T09:10:16Z
date_updated: 2022-07-21T09:37:51Z
department:
- _id: '304'
doi: 10.1039/C9CP06568G
intvolume: ' 22'
language:
- iso: eng
page: 5604-5614
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: Vibrational dynamics in lead halide hybrid perovskites investigated by Raman
spectroscopy
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '17376'
abstract:
- lang: eng
text: The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2
(CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable
by the incorporation of heavy alkali metals like Cs into the absorber through
an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated
heavy alkali metals is under discussion, we investigated the local composition
and microstructure of high efficiency CIGS solar cells via various high-resolution
techniques in a combinatory approach. An accumulation of Cs is clearly detected
at the p-n junction along with variations in the local CIGS composition, showing
the formation of a beneficial secondary phase with a laterally inhomogeneous distribution.
Additionally, Cs accumulations were detected at grain boundaries with a random
misorientation of the adjacent grains where a reduced Cu concentration and increased
In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries
as well as the grain interior. These experimental findings are in excellent agreement
with complementary ab-initio calculations, demonstrating that the grain boundaries
are passivated by the presence of Cs. Further, it is unlikely that Cs with its
large ionic radius is incorporated into the CIGS grains where it would cause detrimental
defects.
author:
- first_name: Philipp
full_name: Schöppe, Philipp
last_name: Schöppe
- first_name: Sven
full_name: Schönherr, Sven
last_name: Schönherr
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Philip
full_name: Jackson, Philip
last_name: Jackson
- first_name: Roland
full_name: Wuerz, Roland
last_name: Wuerz
- first_name: Maurizio
full_name: Ritzer, Maurizio
last_name: Ritzer
- first_name: Andreas
full_name: Johannes, Andreas
last_name: Johannes
- first_name: Gema
full_name: Martínez-Criado, Gema
last_name: Martínez-Criado
- first_name: Wolfgang
full_name: Wisniewski, Wolfgang
last_name: Wisniewski
- first_name: Torsten
full_name: Schwarz, Torsten
last_name: Schwarz
- first_name: Christian
full_name: T. Plass, Christian
last_name: T. Plass
- first_name: Martin
full_name: Hafermann, Martin
last_name: Hafermann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: S. Schnohr, Claudia
last_name: S. Schnohr
- first_name: Carsten
full_name: Ronning, Carsten
last_name: Ronning
citation:
ama: Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial
effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy.
2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
apa: Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz,
R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T.,
T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020).
Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2
solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622
bibtex: '@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et
al._2020, title={Revealing the origin of the beneficial effect of cesium in highly
efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622},
journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh,
Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer,
Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang
and et al.}, year={2020}, pages={104622} }'
chicago: 'Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini,
Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of
the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”
Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.'
ieee: 'P. Schöppe et al., “Revealing the origin of the beneficial effect
of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol.
71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.'
mla: Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of
Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol.
71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.
short: P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz,
M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass,
M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
date_created: 2020-07-14T09:15:14Z
date_updated: 2022-07-21T09:46:46Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.nanoen.2020.104622
intvolume: ' 71'
language:
- iso: eng
page: '104622'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nano Energy
publication_identifier:
issn:
- 2211-2855
status: public
title: Revealing the origin of the beneficial effect of cesium in highly efficient
Cu(In,Ga)Se2 solar cells
type: journal_article
user_id: '71051'
volume: 71
year: '2020'
...
---
_id: '16277'
abstract:
- lang: eng
text: CP2K is an open source electronic structure and molecular dynamics software
package to perform atomistic simulations of solid-state, liquid, molecular, and
biological systems. It is especially aimed at massively parallel and linear-scaling
electronic structure methods and state-of-theart ab initio molecular dynamics
simulations. Excellent performance for electronic structure calculations is achieved
using novel algorithms implemented for modern high-performance computing systems.
This review revisits the main capabilities of CP2K to perform efficient and accurate
electronic structure simulations. The emphasis is put on density functional theory
and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach
and its augmented all-electron extension.
article_number: '194103'
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Mauro Del
full_name: Ben, Mauro Del
last_name: 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: Dorothea
full_name: Golze, Dorothea
last_name: Golze
- first_name: Jan
full_name: Wilhelm, Jan
last_name: Wilhelm
- first_name: Sergey
full_name: Chulkov, Sergey
last_name: Chulkov
- first_name: Mohammad Hossein Bani-Hashemian
full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian
last_name: Mohammad Hossein Bani-Hashemian
- first_name: Valéry
full_name: Weber, Valéry
last_name: Weber
- first_name: Urban
full_name: Borstnik, Urban
last_name: Borstnik
- first_name: Mathieu
full_name: Taillefumier, Mathieu
last_name: Taillefumier
- first_name: Alice Shoshana
full_name: Jakobovits, Alice Shoshana
last_name: Jakobovits
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Tiziano
full_name: Müller, Tiziano
last_name: Müller
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Manuel
full_name: Guidon, Manuel
last_name: Guidon
- first_name: Samuel
full_name: Andermatt, Samuel
last_name: Andermatt
- first_name: Nico
full_name: Holmberg, Nico
last_name: Holmberg
- first_name: Gregory K.
full_name: Schenter, Gregory K.
last_name: Schenter
- first_name: Anna
full_name: Hehn, Anna
last_name: Hehn
- first_name: Augustin
full_name: Bussy, Augustin
last_name: Bussy
- first_name: Fabian
full_name: Belleflamme, Fabian
last_name: Belleflamme
- first_name: Gloria
full_name: Tabacchi, Gloria
last_name: Tabacchi
- first_name: Andreas
full_name: Glöß, Andreas
last_name: Glöß
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Iain
full_name: Bethune, Iain
last_name: Bethune
- first_name: Christopher J.
full_name: Mundy, Christopher J.
last_name: Mundy
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Matt
full_name: Watkins, Matt
last_name: Watkins
- first_name: Joost
full_name: VandeVondele, Joost
last_name: VandeVondele
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
citation:
ama: 'Kühne T, Iannuzzi M, Ben MD, 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). doi:10.1063/5.0007045'
apa: 'Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F.,
Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm,
J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik,
U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K:
An electronic structure and molecular dynamics software package - Quickstep: Efficient
and accurate electronic structure calculations. The Journal of Chemical Physics,
152(19), Article 194103. https://doi.org/10.1063/5.0007045'
bibtex: '@article{Kühne_Iannuzzi_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={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas
and Iannuzzi, Marcella and Ben, Mauro Del 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} }'
chicago: 'Kühne, Thomas, 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).
https://doi.org/10.1063/5.0007045.'
ieee: 'T. 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, Art. no. 194103, 2020,
doi: 10.1063/5.0007045.'
mla: 'Kühne, Thomas, 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, 194103, 2020, doi:10.1063/5.0007045.'
short: T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino,
R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H.
Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S.
Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt,
N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A.
Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele,
M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
date_created: 2020-03-10T15:12:31Z
date_updated: 2023-08-02T14:56:21Z
ddc:
- '540'
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1063/5.0007045
external_id:
arxiv:
- '2003.03868'
file:
- access_level: closed
content_type: application/pdf
creator: lass
date_created: 2020-05-25T15:21:56Z
date_updated: 2020-05-25T15:21:56Z
file_id: '17061'
file_name: 5.0007045.pdf
file_size: 4887650
relation: main_file
success: 1
file_date_updated: 2020-05-25T15:21:56Z
has_accepted_license: '1'
intvolume: ' 152'
issue: '19'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
publication_status: published
quality_controlled: '1'
status: public
title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep:
Efficient and accurate electronic structure calculations'
type: journal_article
user_id: '75963'
volume: 152
year: '2020'
...
---
_id: '16898'
abstract:
- lang: eng
text: "Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent
a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance
computing resources. To perform these quantum-mechanical DFT\r\ncalculations on
complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional
cubic scaling methods are required. In this work, we\r\ntake up the idea of the
submatrix method and apply it to the DFT computations\r\nin the software package
CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed,
large, sparse matrices into computations on\r\nlocal, much smaller and nearly
dense matrices. This allows us to exploit the\r\nfull floating-point performance
of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance
has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality
and performance of our implementation\r\nand show how it can be accelerated with
GPUs and FPGAs."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate
Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International
Conference for High Performance Computing, Networking, Storage and Analysis (SC).
IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084'
apa: Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based
Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
CP2K. Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
bibtex: '@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA,
USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation
in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084},
booktitle={Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael
and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140}
}'
chicago: 'Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based
Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
CP2K.” In Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society,
2020. https://doi.org/10.1109/SC41405.2020.00084.'
ieee: 'M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for
Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in
Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.'
mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function
Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference
for High Performance Computing, Networking, Storage and Analysis (SC), IEEE
Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
short: 'M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference
for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer
Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.'
conference:
location: Atlanta, GA, US
name: 'SC20: International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)'
date_created: 2020-04-28T14:44:21Z
date_updated: 2023-08-02T14:55:59Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/SC41405.2020.00084
external_id:
arxiv:
- '2004.10811'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/9355245
page: 1127-1140
place: Los Alamitos, CA, USA
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)
publisher: IEEE Computer Society
quality_controlled: '1'
status: public
title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the
Quantum Chemistry Code CP2K
type: conference
user_id: '75963'
year: '2020'
...
---
_id: '12878'
abstract:
- lang: eng
text: In scientific computing, the acceleration of atomistic computer simulations
by means of custom hardware is finding ever-growing application. A major limitation,
however, is that the high efficiency in terms of performance and low power consumption
entails the massive usage of low precision computing units. Here, based on the
approximate computing paradigm, we present an algorithmic method to compensate
for numerical inaccuracies due to low accuracy arithmetic operations rigorously,
yet still obtaining exact expectation values using a properly modified Langevin-type
equation.
article_number: '39'
author:
- first_name: Varadarajan
full_name: Rengaraj, Varadarajan
last_name: Rengaraj
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces
from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling
with Noisy Forces from Approximate Computing. Computation, 8(2),
Article 39. https://doi.org/10.3390/computation8020039
bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with
Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039},
number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan
and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }'
chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne.
“Accurate Sampling with Noisy Forces from Approximate Computing.” Computation
8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy
Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no.
39, 2020, doi: 10.3390/computation8020039.'
mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate
Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
date_created: 2019-07-23T12:03:07Z
date_updated: 2023-09-26T11:43:52Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.3390/computation8020039
external_id:
arxiv:
- '1907.08497'
intvolume: ' 8'
issue: '2'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.mdpi.com/2079-3197/8/2/39/pdf
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
publication: Computation
publisher: MDPI
quality_controlled: '1'
status: public
title: Accurate Sampling with Noisy Forces from Approximate Computing
type: journal_article
user_id: '15278'
volume: 8
year: '2020'
...
---
_id: '15738'
author:
- first_name: Tatsuhiko
full_name: Ohto, Tatsuhiko
last_name: Ohto
- first_name: Mayank
full_name: Dodia, Mayank
last_name: Dodia
- first_name: Jianhang
full_name: Xu, Jianhang
last_name: Xu
- first_name: Sho
full_name: Imoto, Sho
last_name: Imoto
- first_name: Fujie
full_name: Tang, Fujie
last_name: Tang
- first_name: Frederik
full_name: Zysk, Frederik
last_name: Zysk
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Yasuteru
full_name: Shigeta, Yasuteru
last_name: Shigeta
- first_name: Mischa
full_name: Bonn, Mischa
last_name: Bonn
- first_name: Xifan
full_name: Wu, Xifan
last_name: Wu
- first_name: Yuki
full_name: Nagata, Yuki
last_name: Nagata
citation:
ama: Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional
Theory through Structure and Dynamics of the Water–Air Interface. The Journal
of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983
apa: Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019).
Accessing the Accuracy of Density Functional Theory through Structure and Dynamics
of the Water–Air Interface. The Journal of Physical Chemistry Letters,
10, 4914–4919. https://doi.org/10.1021/acs.jpclett.9b01983
bibtex: '@article{Ohto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019,
title={Accessing the Accuracy of Density Functional Theory through Structure and
Dynamics of the Water–Air Interface}, volume={10}, DOI={10.1021/acs.jpclett.9b01983},
journal={The Journal of Physical Chemistry Letters}, author={Ohto, Tatsuhiko and
Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik
and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and
et al.}, year={2019}, pages={4914–4919} }'
chicago: 'Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik
Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory
through Structure and Dynamics of the Water–Air Interface.” The Journal of
Physical Chemistry Letters 10 (2019): 4914–19. https://doi.org/10.1021/acs.jpclett.9b01983.'
ieee: T. Ohto et al., “Accessing the Accuracy of Density Functional Theory
through Structure and Dynamics of the Water–Air Interface,” The Journal of
Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019.
mla: Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory
through Structure and Dynamics of the Water–Air Interface.” The Journal of
Physical Chemistry Letters, vol. 10, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983.
short: T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta,
M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019)
4914–4919.
date_created: 2020-01-30T13:14:09Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1021/acs.jpclett.9b01983
intvolume: ' 10'
language:
- iso: eng
page: 4914-4919
publication: The Journal of Physical Chemistry Letters
publication_identifier:
issn:
- 1948-7185
- 1948-7185
publication_status: published
status: public
title: Accessing the Accuracy of Density Functional Theory through Structure and Dynamics
of the Water–Air Interface
type: journal_article
user_id: '71692'
volume: 10
year: '2019'
...
---
_id: '15739'
author:
- first_name: Sam
full_name: Azadi, Sam
last_name: Azadi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen.
Physical Review B. 2019;100:155103-155105. doi:10.1103/physrevb.100.155103
apa: Azadi, S., & Kühne, T. D. (2019). Unconventional phase III of high-pressure
solid hydrogen. Physical Review B, 100, 155103–155105. https://doi.org/10.1103/physrevb.100.155103
bibtex: '@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure
solid hydrogen}, volume={100}, DOI={10.1103/physrevb.100.155103},
journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019},
pages={155103–5} }'
chicago: 'Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure
Solid Hydrogen.” Physical Review B 100 (2019): 155103–5. https://doi.org/10.1103/physrevb.100.155103.'
ieee: S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid
hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.
mla: Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure
Solid Hydrogen.” Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103.
short: S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
date_created: 2020-01-30T13:20:33Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1103/physrevb.100.155103
intvolume: ' 100'
language:
- iso: eng
page: 155103-5
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Unconventional phase III of high-pressure solid hydrogen
type: journal_article
user_id: '71692'
volume: 100
year: '2019'
...
---
_id: '15740'
author:
- first_name: Maxim
full_name: Guc, Maxim
last_name: Guc
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Hossein
full_name: Mirhosseini, Hossein
last_name: Mirhosseini
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Ignacio
full_name: Becerril-Romero, Ignacio
last_name: Becerril-Romero
- first_name: Alejandro
full_name: Pérez-Rodríguez, Alejandro
last_name: Pérez-Rodríguez
- first_name: Christian A.
full_name: Kaufmann, Christian A.
last_name: Kaufmann
- first_name: Victor
full_name: Izquierdo-Roca, Victor
last_name: Izquierdo-Roca
citation:
ama: 'Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties
of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The
Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781'
apa: 'Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne,
T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties
of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The
Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781'
bibtex: '@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019,
title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
Calculations}, volume={124}, DOI={10.1021/acs.jpcc.9b08781},
journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle,
Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas
D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian
A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }'
chicago: 'Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini,
Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian
A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman
Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical
Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.'
ieee: 'M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering
Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry
C, vol. 124, pp. 1285–1291, 2019.'
mla: 'Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy
and First-Principle Calculations.” The Journal of Physical Chemistry C,
vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.'
short: M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne,
I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The
Journal of Physical Chemistry C 124 (2019) 1285–1291.
date_created: 2020-01-30T13:23:09Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.9b08781
intvolume: ' 124'
language:
- iso: eng
page: 1285-1291
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: 'Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
Calculations'
type: journal_article
user_id: '71051'
volume: 124
year: '2019'
...
---
_id: '16320'
author:
- first_name: Patrick
full_name: Müller, Patrick
id: '54037'
last_name: Müller
orcid: 0000-0003-1103-4073
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Ulrich
full_name: Flörke, Ulrich
last_name: Flörke
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
citation:
ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and
Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581.
doi:10.1021/acs.jpca.9b00463
apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M.
(2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption
and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical
Chemistry A, 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463
bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental
and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes}, DOI={10.1021/acs.jpca.9b00463},
journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba,
Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias},
year={2019}, pages={3575–3581} }'
chicago: Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne,
and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard
X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The
Journal of Physical Chemistry A, 2019, 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.
ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental
and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, pp.
3575–3581, 2019.
mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution
Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.”
The Journal of Physical Chemistry A, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.
short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal
of Physical Chemistry A (2019) 3575–3581.
date_created: 2020-03-23T10:58:15Z
date_updated: 2022-01-06T06:52:48Z
department:
- _id: '35'
- _id: '306'
- _id: '304'
doi: 10.1021/acs.jpca.9b00463
language:
- iso: eng
page: 3575-3581
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
issn:
- 1089-5639
- 1520-5215
publication_status: published
status: public
title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and
Emission Spectroscopy on Biomimetic Cu2S2 Complexes
type: journal_article
user_id: '54038'
year: '2019'
...
---
_id: '16327'
author:
- first_name: Patrick
full_name: Müller, Patrick
id: '54037'
last_name: Müller
orcid: 0000-0003-1103-4073
citation:
ama: 'Müller P. Experimental and Theoretical (High Energy Resolution) X-Ray
Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn;
2019. doi:10.17619/UNIPB/1-705'
apa: 'Müller, P. (2019). Experimental and theoretical (high energy resolution)
X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn.
https://doi.org/10.17619/UNIPB/1-705'
bibtex: '@book{Müller_2019, place={Paderborn}, title={ Experimental and theoretical
(high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt
von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke,
Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter;
Prof. Dr. Wolf Gero Schmidt]}, DOI={10.17619/UNIPB/1-705},
author={Müller, Patrick}, year={2019} }'
chicago: 'Müller, Patrick. Experimental and Theoretical (High Energy Resolution)
X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn,
2019. https://doi.org/10.17619/UNIPB/1-705.'
ieee: 'P. Müller, Experimental and theoretical (high energy resolution) X-ray
absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn,
2019.'
mla: 'Müller, Patrick. Experimental and Theoretical (High Energy Resolution)
X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. 2019,
doi:10.17619/UNIPB/1-705.'
short: 'P. Müller, Experimental and Theoretical (High Energy Resolution) X-Ray
Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn,
2019.'
date_created: 2020-03-23T11:10:56Z
date_updated: 2022-01-06T06:52:49Z
department:
- _id: '43'
- _id: '35'
- _id: '306'
- _id: '304'
doi: 10.17619/UNIPB/1-705
language:
- iso: eng
main_file_link:
- url: https://digital.ub.uni-paderborn.de/hs/id/3103462
place: Paderborn
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
supervisor:
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
title: "\t Experimental and theoretical (high energy resolution) X-ray absorption
and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission:
Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter;
Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]"
type: dissertation
user_id: '54038'
year: '2019'
...
---
_id: '13211'
author:
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Tobias
full_name: Bertram, Tobias
last_name: Bertram
- first_name: Natalia
full_name: Maticiuc, Natalia
last_name: Maticiuc
- first_name: Hasan A
full_name: Yetkin, Hasan A
last_name: Yetkin
- first_name: René
full_name: Gunder, René
last_name: Gunder
- first_name: Rutger
full_name: Schlatmann, Rutger
last_name: Schlatmann
- first_name: Thomas D
full_name: Kühne, Thomas D
last_name: Kühne
- first_name: Christian A
full_name: Kaufmann, Christian A
last_name: Kaufmann
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated
RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters.
2019;13(3):1800564. doi:10.1002/pssr.201800564
apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin,
H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2
Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3),
1800564. https://doi.org/10.1002/pssr.201800564
bibtex: '@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019,
title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564},
number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John
Wiley & Sons, Ltd}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya
and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René
and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini,
Hossein}, year={2019}, pages={1800564} }'
chicago: 'Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia
Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian
A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin
Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019):
1800564. https://doi.org/10.1002/pssr.201800564.'
ieee: T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,”
physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p.
1800564, 2019.
mla: Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica
Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley &
Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564.
short: T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin,
R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status
Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
date_created: 2019-09-13T12:53:03Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/pssr.201800564
intvolume: ' 13'
issue: '3'
language:
- iso: eng
page: '1800564'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (RRL)--Rapid Research Letters
publication_status: published
publisher: John Wiley & Sons, Ltd
status: public
title: Properties of Co-Evaporated RbInSe2 Thin Films
type: journal_article
user_id: '71692'
volume: 13
year: '2019'
...
---
_id: '13225'
abstract:
- lang: eng
text: Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding
strength has been investigated using static ab initio molecular orbital calculations.
The “polar flattening” effect that causes a slight σ-hole to form on hydrogen
atoms is strengthened when the bond is stretched, so that the σ-hole becomes more
positive and hydrogen bonding stronger. In opposition to this electronic effect,
path-integral ab initio molecular-dynamics simulations show that the nuclear quantum
effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects
strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects
weaken it. These quantum fluctuations are stronger for the water dimer than in
bulk water.
author:
- first_name: Timothy
full_name: Clark, Timothy
last_name: Clark
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects
on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
apa: Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0),
1–6. https://doi.org/10.1002/cphc.201900839
bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839},
number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim
and Kühne, Thomas}, year={2019}, pages={1–6} }'
chicago: 'Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic
and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem
20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.'
ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum
Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0,
pp. 1–6, 2019.
mla: Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on
Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp.
1–6, doi:10.1002/cphc.201900839.
short: T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
date_created: 2019-09-13T13:41:57Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/cphc.201900839
intvolume: ' 20'
issue: '0'
keyword:
- ab initio calculations
- bond theory
- hydrogen bonds
- isotope effects
- solvent effects
language:
- iso: eng
page: 1-6
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ChemPhysChem
publication_status: published
status: public
title: Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and
D2O
type: journal_article
user_id: '71692'
volume: 20
year: '2019'
...
---
_id: '13232'
author:
- first_name: 'Naveen Kumar '
full_name: 'Kaliannan, Naveen Kumar '
last_name: Kaliannan
- first_name: Andres
full_name: Henao Aristizabal, Andres
last_name: Henao Aristizabal
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Frederik
full_name: Zysk, Frederik
last_name: Zysk
- first_name: Tatsuhiko
full_name: Ohto, Tatsuhiko
last_name: Ohto
- first_name: Yuki
full_name: Nagata, Yuki
last_name: Nagata
- first_name: Thomas
full_name: D. Kühne, Thomas
last_name: D. Kühne
citation:
ama: Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular
vibrational coupling effects on the sum-frequency generation spectra of the water/air
interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358
apa: Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T.,
Nagata, Y., & D. Kühne, T. (2019). Impact of intermolecular vibrational coupling
effects on the sum-frequency generation spectra of the water/air interface. Molecular
Physics, 0(0), 1–10. https://doi.org/10.1080/00268976.2019.1620358
bibtex: '@article{Kaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019,
title={Impact of intermolecular vibrational coupling effects on the sum-frequency
generation spectra of the water/air interface}, volume={0}, DOI={10.1080/00268976.2019.1620358},
number={0}, journal={Molecular Physics}, publisher={Taylor & Francis}, author={Kaliannan,
Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik
and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}, year={2019}, pages={1–10}
}'
chicago: 'Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler,
Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular
Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air
Interface.” Molecular Physics 0, no. 0 (2019): 1–10. https://doi.org/10.1080/00268976.2019.1620358.'
ieee: N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling
effects on the sum-frequency generation spectra of the water/air interface,” Molecular
Physics, vol. 0, no. 0, pp. 1–10, 2019.
mla: Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling
Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular
Physics, vol. 0, no. 0, Taylor & Francis, 2019, pp. 1–10, doi:10.1080/00268976.2019.1620358.
short: N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata,
T. D. Kühne, Molecular Physics 0 (2019) 1–10.
date_created: 2019-09-16T10:26:49Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1080/00268976.2019.1620358
issue: '0'
language:
- iso: eng
page: 1-10
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Physics
publication_status: published
publisher: Taylor & Francis
status: public
title: Impact of intermolecular vibrational coupling effects on the sum-frequency
generation spectra of the water/air interface
type: journal_article
user_id: '71692'
volume: '0'
year: '2019'
...
---
_id: '13233'
author:
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Ulrich
full_name: Flörke, Ulrich
last_name: Flörke
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Matthias
full_name: Bauer, Matthias
last_name: Bauer
citation:
ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and
Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019;123(16):3575-3581.
doi:10.1021/acs.jpca.9b00463
apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M.
(2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption
and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical
Chemistry A, 123(16), 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463
bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental
and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes}, volume={123}, DOI={10.1021/acs.jpca.9b00463},
number={16}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick
and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and
Bauer, Matthias}, year={2019}, pages={3575–3581} }'
chicago: 'Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne,
and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard
X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The
Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.'
ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental
and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, vol.
123, no. 16, pp. 3575–3581, 2019.
mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution
Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.”
The Journal of Physical Chemistry A, vol. 123, no. 16, 2019, pp. 3575–81,
doi:10.1021/acs.jpca.9b00463.
short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal
of Physical Chemistry A 123 (2019) 3575–3581.
date_created: 2019-09-16T10:32:41Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1021/acs.jpca.9b00463
intvolume: ' 123'
issue: '16'
language:
- iso: eng
page: 3575-3581
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_status: published
status: public
title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and
Emission Spectroscopy on Biomimetic Cu2S2 Complexes
type: journal_article
user_id: '71692'
volume: 123
year: '2019'
...
---
_id: '13236'
abstract:
- lang: eng
text: Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the
temperature range from 500 °C to 700 °C leads to precise control over the degree
of condensation{,} and thus atomic construction and porosity of the resulting
C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen
contents of more than 30 at% can be reached. In general{,} these carbons show
adsorption properties which are comparable to those known for zeolites but their
pore size can be adjusted over a wider range. At condensation temperatures of
525 °C and below{,} the uptake of nitrogen gas remains negligible due to size
exclusion{,} but the internal pores are large and polarizing enough that CO2 can
still adsorb on part of the internal surface. This leads to surprisingly high
CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1.
Theoretical calculations show that this high binding enthalpy arises from collective
stabilization effects from the nitrogen atoms in the C2N layers surrounding the
carbon atom in the CO2 molecule and from the electron acceptor properties of the
carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2.
A true CO2 molecular sieving effect is achieved for the first time in such a metal-free
organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity
of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the
CO2 adsorption properities over 80 cycles.
author:
- first_name: Ralf
full_name: Walczak, Ralf
last_name: Walczak
- first_name: Aleksandr
full_name: Savateev, Aleksandr
last_name: Savateev
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Nadezda V.
full_name: Tarakina, Nadezda V.
last_name: Tarakina
- first_name: Sudhir
full_name: Sahoo, Sudhir
last_name: Sahoo
- first_name: Jan D.
full_name: Epping, Jan D.
last_name: Epping
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Bogdan
full_name: Kurpil, Bogdan
last_name: Kurpil
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
citation:
ama: Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction
between carbon dioxide and nitrogen-rich carbon materials by molecular design.
Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
apa: Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping,
J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon
dioxide and nitrogen-rich carbon materials by molecular design. Sustainable
Energy Fuels. https://doi.org/10.1039/C9SE00486F
bibtex: '@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019,
title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich
carbon materials by molecular design}, DOI={10.1039/C9SE00486F},
journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry},
author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina,
Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil,
Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }'
chicago: Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina,
Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and
Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide
and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy
Fuels, 2019. https://doi.org/10.1039/C9SE00486F.
ieee: R. Walczak et al., “Controlling the strength of interaction between
carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable
Energy Fuels, 2019.
mla: Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon
Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable
Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F.
short: R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping,
T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
date_created: 2019-09-16T10:39:25Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1039/C9SE00486F
language:
- iso: eng
page: '-'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Sustainable Energy Fuels
publication_status: published
publisher: The Royal Society of Chemistry
status: public
title: Controlling the strength of interaction between carbon dioxide and nitrogen-rich
carbon materials by molecular design
type: journal_article
user_id: '71692'
year: '2019'
...
---
_id: '13237'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen
bond network of liquid water by an ultrafast electric field pulse. Scientific
Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5
apa: Elgabarty, H., Kaliannan, N. K., & Kühne, T. D. (2019). Enhancement of
the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric
field pulse. Scientific Reports, 9, 10002. https://doi.org/10.1038/s41598-019-46449-5
bibtex: '@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the asymmetry
in the hydrogen bond network of liquid water by an ultrafast electric field pulse},
volume={9}, DOI={10.1038/s41598-019-46449-5},
journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen
Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }'
chicago: 'Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement
of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast
Electric Field Pulse.” Scientific Reports 9 (2019): 10002. https://doi.org/10.1038/s41598-019-46449-5.'
ieee: H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry
in the hydrogen bond network of liquid water by an ultrafast electric field pulse,”
Scientific Reports, vol. 9, p. 10002, 2019.
mla: Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond
Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports,
vol. 9, 2019, p. 10002, doi:10.1038/s41598-019-46449-5.
short: H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.
date_created: 2019-09-16T10:48:03Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1038/s41598-019-46449-5
language:
- iso: eng
page: '10002'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: Enhancement of the asymmetry in the hydrogen bond network of liquid water by
an ultrafast electric field pulse
type: journal_article
user_id: '71692'
volume: ' 9'
year: '2019'
...
---
_id: '13230'
abstract:
- lang: eng
text: The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied.
In this work, three grain boundary models, one coherent twin boundary and two
twin boundaries with dislocation cores, are considered. Total energy calculations
show that all alkali metals tend to segregate at the grain boundaries. In addition,
the segregation of alkali atoms is more pronounced at the grain boundaries with
the dislocation cores. The diffusion of alkali metals along and near grain boundaries
is studied as well. The results show that the diffusion of alkali atoms in the
grain boundary models is faster than within the bulk. In addition, the ion exchange
between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at
the grain boundaries and the increase of the Na concentration in the bulk. While
the effects of Na and Rb point defects on the electronic structure of the grain
boundary with the anion-core dislocation are similar, Rb atoms passivate the grain
boundary with the cation-core dislocation more effectively than Na. This can explain
the further improvement of the solar cell performance after the RbF-postdeposition
treatment.
article_type: original
author:
- first_name: Manjusha
full_name: ' Chugh, Manjusha'
last_name: ' Chugh'
- first_name: ' Thomas D.'
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline
CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied
Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158
apa: Chugh, M., Kühne, Thomas D., & Mirhosseini, H. (2019). Diffusion of Alkali
Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.
ACS Applied Materials & Interfaces, 11(16), 14821−14829. https://doi.org/10.1021/acsami.9b02158
bibtex: '@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals
in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries},
volume={11}, DOI={10.1021/acsami.9b02158},
number={16}, journal={ACS Applied Materials & Interfaces}, publisher={American
Chemical Society}, author={ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini,
Hossein}, year={2019}, pages={14821−14829} }'
chicago: 'Chugh, Manjusha, Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion
of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation
of Grain Boundaries.” ACS Applied Materials & Interfaces 11, no. 16
(2019): 14821−14829. https://doi.org/10.1021/acsami.9b02158.'
ieee: 'M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals
in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,”
ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829,
2019, doi: 10.1021/acsami.9b02158.'
mla: Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2
and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials
& Interfaces, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829,
doi:10.1021/acsami.9b02158.
short: M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials &
Interfaces 11 (2019) 14821−14829.
date_created: 2019-09-16T10:18:18Z
date_updated: 2022-07-21T09:45:19Z
department:
- _id: '304'
doi: 10.1021/acsami.9b02158
intvolume: ' 11'
issue: '16'
language:
- iso: eng
page: 14821−14829
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Materials & Interfaces
publication_status: published
publisher: American Chemical Society
status: public
title: Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the
Passivation of Grain Boundaries
type: journal_article
user_id: '71051'
volume: 11
year: '2019'
...
---
_id: '21'
abstract:
- lang: eng
text: "We address the general mathematical problem of computing the inverse p-th\r\nroot
of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions
that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric
positive definite matrices is presented. We show that the order of\r\nconvergence
is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads
to an even faster convergence. In this way, a better performance\r\nthan with
previously known iteration schemes is achieved. The efficiency of the\r\niterative
functions is demonstrated for various matrices with different\r\ndensities, condition
numbers and spectral radii."
author:
- first_name: Dorothee
full_name: Richters, Dorothee
last_name: Richters
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Andrea
full_name: Walther, Andrea
last_name: Walther
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate
the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications
in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
apa: Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A
General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive
Definite Matrices. Communications in Computational Physics, 25(2),
564–585. https://doi.org/10.4208/cicp.OA-2018-0053
bibtex: '@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices},
volume={25}, DOI={10.4208/cicp.OA-2018-0053},
number={2}, journal={Communications in Computational Physics}, publisher={Global
Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea
and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }'
chicago: 'Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and
Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root
of Symmetric Positive Definite Matrices.” Communications in Computational Physics
25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.'
ieee: 'D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”
Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019,
doi: 10.4208/cicp.OA-2018-0053.'
mla: Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal
P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational
Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
short: D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in
Computational Physics 25 (2019) 564–585.
date_created: 2017-07-25T14:48:26Z
date_updated: 2023-09-26T11:45:02Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
- _id: '104'
doi: 10.4208/cicp.OA-2018-0053
external_id:
arxiv:
- '1703.02456'
intvolume: ' 25'
issue: '2'
language:
- iso: eng
page: 564-585
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Communications in Computational Physics
publisher: Global Science Press
quality_controlled: '1'
status: public
title: A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric
Positive Definite Matrices
type: journal_article
user_id: '15278'
volume: 25
year: '2019'
...
---
_id: '20'
abstract:
- lang: eng
text: "Approximate computing has shown to provide new ways to improve performance\r\nand
power consumption of error-resilient applications. While many of these\r\napplications
can be found in image processing, data classification or machine\r\nlearning,
we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing
the self-correcting behavior of iterative algorithms, we\r\nshow that approximate
computing can be applied to the calculation of inverse\r\nmatrix p-th roots which
are required in many applications in scientific\r\ncomputing. Results show great
opportunities to reduce the computational effort\r\nand bandwidth required for
the execution of the discussed algorithm, especially\r\nwhen targeting special
accelerator hardware."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36.
doi:10.1109/LES.2017.2760923
apa: Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters,
10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
bibtex: '@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923},
number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }'
chicago: 'Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate
Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems
Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.'
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2,
pp. 33–36, 2018.
mla: Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse
Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018,
pp. 33–36, doi:10.1109/LES.2017.2760923.
short: M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
date_created: 2017-07-25T14:41:08Z
date_updated: 2022-01-06T06:54:18Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/LES.2017.2760923
external_id:
arxiv:
- '1703.02283'
intvolume: ' 10'
issue: '2'
language:
- iso: eng
page: ' 33-36'
project:
- _id: '32'
grant_number: PL 595/2-1
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Embedded Systems Letters
publication_identifier:
eissn:
- 1943-0671
issn:
- 1943-0663
publication_status: published
publisher: IEEE
status: public
title: Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
type: journal_article
user_id: '16153'
volume: 10
year: '2018'
...
---
_id: '13209'
abstract:
- lang: eng
text: We performed ab initio calculations to study oxygen and hydrogen point defects
in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects
(when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing
a Cu atom) are the most stable defects. Whereas these H substitutional defects
remain neutral, H interstitial defects act as donor defects and are detrimental
to the cell performance. The incorporation of H2 into the CISe lattice, on the
other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either
substitute Se atoms in the CISe lattice or form interstitial defects, though the
formation of substitutional defects is more favorable. All oxygen point defects
have high formation energies, which results in a low concentration of these defects
in CISe. However, the presence of oxygen in the system leads to the formation
of secondary phases such as In2O3 and InCuO2. In addition to the point defects,
we studied the adsorption of H2O molecules on a defect-free surface and a surface
with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our
results indicate that the dissociative water adsorption on the CISe surface is
energetically unfavorable. Furthermore, in order to obtain a water-free surface,
the surface with defects has to be calcined at a higher temperature compared to
the defect-free surface.
author:
- first_name: Sudhir
full_name: Sahoo, Sudhir
last_name: Sahoo
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation
of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.
J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
apa: Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018).
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen,
Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
bibtex: '@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical
Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709},
number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam
Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209}
}'
chicago: 'Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein
Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material
with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C 122, no. 37 (2018):
21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.'
ieee: 'S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical
Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018,
doi: 10.1021/acs.jpcc.8b06709.'
mla: Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2
Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C,
vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
short: S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys.
Chem. C 122 (2018) 21202–21209.
date_created: 2019-09-13T12:53:01Z
date_updated: 2022-07-21T09:43:25Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.8b06709
intvolume: ' 122'
issue: '37'
language:
- iso: eng
page: 21202-21209
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: J. Phys. Chem. C
publication_status: published
status: public
title: Theoretical Investigation of Interaction of CuInSe2 Absorber Material with
Oxygen, Hydrogen, and Water
type: journal_article
user_id: '71051'
volume: 122
year: '2018'
...
---
_id: '13210'
abstract:
- lang: eng
text: In this work, we investigated ternary chalcogenide semiconductors to identify
promising p-type transparent conducting materials (TCMs). High-throughput calculations
were employed to find the compounds that satisfies our screening criteria. Our
screening strategy was based on the size of band gaps, the values of hole effective
masses, and p-type dopability. Our search led to the identification of seven promising
compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2)
as potential TCM candidates. In addition, branch point energy and optical absorption
spectra calculations support our findings. Our results open a new direction for
the design and development of p-type TCMs.
author:
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database
screening of ternary chalcogenides for p-type transparent conductors. Chemistry
of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
apa: Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini,
H. (2018). Database screening of ternary chalcogenides for p-type transparent
conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
bibtex: '@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018,
title={Database screening of ternary chalcogenides for p-type transparent conductors},
volume={30}, DOI={10.1021/acs.chemmater.8b02719},
number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society},
author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas
and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800}
}'
chicago: 'Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia
Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides
for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018):
6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.'
ieee: 'R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini,
“Database screening of ternary chalcogenides for p-type transparent conductors,”
Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides
for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no.
19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
short: R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini,
Chemistry of Materials 30 (2018) 6794–6800.
date_created: 2019-09-13T12:53:02Z
date_updated: 2022-07-21T09:42:32Z
department:
- _id: '304'
doi: 10.1021/acs.chemmater.8b02719
intvolume: ' 30'
issue: '19'
language:
- iso: eng
page: 6794-6800
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemistry of Materials
publication_status: published
publisher: American Chemical Society
status: public
title: Database screening of ternary chalcogenides for p-type transparent conductors
type: journal_article
user_id: '71051'
volume: 30
year: '2018'
...
---
_id: '13405'
author:
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Kristof
full_name: Karhan, Kristof
last_name: Karhan
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Matthias
full_name: Bauer, Matthias
last_name: Bauer
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase
effects on theoretical X-ray absorption spectra of transition metal complexes.
Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
apa: Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M.,
& Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects
on theoretical X-ray absorption spectra of transition metal complexes. Journal
of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
bibtex: '@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact
of finite-temperature and condensed-phase effects on theoretical X-ray absorption
spectra of transition metal complexes}, DOI={10.1002/jcc.25641},
journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan,
Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer,
Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }'
chicago: Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero
Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and
Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition
Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
ieee: 'P. Müller et al., “Impact of finite-temperature and condensed-phase
effects on theoretical X-ray absorption spectra of transition metal complexes,”
Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.'
mla: Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects
on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal
of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
short: P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D.
Kühne, Journal of Computational Chemistry (2018) 712–716.
date_created: 2019-09-20T10:59:43Z
date_updated: 2023-04-20T14:24:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '306'
- _id: '304'
- _id: '35'
doi: 10.1002/jcc.25641
language:
- iso: eng
page: 712-716
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Impact of finite-temperature and condensed-phase effects on theoretical X-ray
absorption spectra of transition metal complexes
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '1590'
abstract:
- lang: eng
text: "We present the submatrix method, a highly parallelizable method for the approximate
calculation of inverse p-th roots of large sparse symmetric matrices which are
required in different scientific applications. Following the idea of Approximate
Computing, we allow imprecision in the final result in order to utilize the sparsity
of the input matrix and to allow massively parallel execution. For an n x n matrix,
the proposed algorithm allows to distribute the calculations over n nodes with
only little communication overhead. The result matrix exhibits the same sparsity
pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe
evaluate the algorithm with respect to the error that it introduces into calculated
results, as well as its performance and scalability. We demonstrate that the error
is relatively limited for well-conditioned matrices and that results are still
valuable for error-resilient applications like preconditioning even for ill-conditioned
matrices. We discuss the execution time and scaling of the algorithm on a theoretical
level and present a distributed implementation of the algorithm using MPI and
OpenMP. We demonstrate the scalability of this implementation by running it on
a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup
of 665x compared to single-threaded execution."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm
for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices.
In: Proc. Platform for Advanced Scientific Computing (PASC) Conference.
ACM; 2018. doi:10.1145/3218176.3218231'
apa: Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively
Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large
Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference.
Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.
https://doi.org/10.1145/3218176.3218231
bibtex: '@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY,
USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of
Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231},
booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference},
publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik
and Kühne, Thomas and Plessl, Christian}, year={2018} }'
chicago: 'Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian
Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse
P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific
Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.'
ieee: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel
Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse
Matrices,” presented at the Platform for Advanced Scientific Computing Conference
(PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.'
mla: Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation
of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced
Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
short: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for
Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.'
conference:
end_date: 2018-07-04
location: Basel, Switzerland
name: Platform for Advanced Scientific Computing Conference (PASC)
start_date: 2018-07-02
date_created: 2018-03-22T10:53:01Z
date_updated: 2023-09-26T11:48:12Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1145/3218176.3218231
external_id:
arxiv:
- '1710.10899'
keyword:
- approximate computing
- linear algebra
- matrix inversion
- matrix p-th roots
- numeric algorithm
- parallel computing
language:
- iso: eng
place: New York, NY, USA
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proc. Platform for Advanced Scientific Computing (PASC) Conference
publication_identifier:
isbn:
- 978-1-4503-5891-0/18/07
publisher: ACM
quality_controlled: '1'
status: public
title: A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th
Roots of Large Sparse Matrices
type: conference
user_id: '15278'
year: '2018'
...
---
_id: '13238'
abstract:
- lang: eng
text: A numerically efficient yet highly accurate implementation of the crystal
orbital Hamilton population (COHP) scheme for plane-wave calculations is presented.
It is based on the projector-augmented wave (PAW) formalism in combination with
norm-conserving pseudopotentials and allows to extract chemical interactions between
atoms from band-structure calculations even for large and complex systems. The
potential of the present COHP implementation is demonstrated by an in-depth analysis
of the intensively investigated metal-insulator transition in atomic-scale indium
wires self-assembled on the Si(111) surface. Thereby bond formation between In
atoms of adjacent zigzag chains is found to be instrumental for the phase change.
© 2017 Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
last_name: Gerstmann
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf G.
full_name: Schmidt, Wolf G.
last_name: Schmidt
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal
of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4
× 1) phase transition. Journal of Computational Chemistry, 38(26),
2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition}, volume={38}, DOI={10.1002/jcc.24878},
number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas
and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282}
}'
chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient
PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4
× 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017):
2276–82. https://doi.org/10.1002/jcc.24878.'
ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282,
2017.
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational
Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry 38 (2017) 2276–2282.
date_created: 2019-09-16T12:39:15Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24878
intvolume: ' 38'
issue: '26'
keyword:
- density functional theory
- bonding
- crystal orbital Hamilton population
- indium nanowires
- phase transition
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) – (4 × 1) phase transition
type: journal_article
user_id: '71692'
volume: 38
year: '2017'
...
---
_id: '13239'
author:
- first_name: ' Sam '
full_name: 'Azadi, Sam '
last_name: Azadi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
apa: Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by
diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8),
084503. https://doi.org/10.1063/1.4976836
bibtex: '@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion
quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836},
number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and
Kühne, Thomas D.}, year={2017}, pages={084503} }'
chicago: 'Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by
Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no.
8 (2017): 084503. https://doi.org/10.1063/1.4976836.'
ieee: Sam Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503,
2017.
mla: Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion
Quantum Monte Carlo.” The Journal of Chemical Physics, vol. 146, no. 8,
2017, p. 084503, doi:10.1063/1.4976836.
short: Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
date_created: 2019-09-16T12:51:16Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1063/1.4976836
intvolume: ' 146'
issue: '8'
language:
- iso: eng
page: '084503'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_status: published
status: public
title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
type: journal_article
user_id: '71692'
volume: 146
year: '2017'
...
---
_id: '13417'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal
of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4
× 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition}, DOI={10.1002/jcc.24878},
journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann,
Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282}
}'
chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt.
“Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8
× 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017,
2276–82. https://doi.org/10.1002/jcc.24878.
ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational
Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry (2017) 2276–2282.
date_created: 2019-09-20T11:56:58Z
date_updated: 2022-01-06T06:51:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '304'
doi: 10.1002/jcc.24878
funded_apc: '1'
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) - (4 × 1) phase transition
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '16319'
author:
- first_name: Peter
full_name: Zimmer, Peter
last_name: Zimmer
- first_name: Patrick
full_name: Müller, Patrick
id: '54037'
last_name: Müller
orcid: 0000-0003-1103-4073
- first_name: Lukas
full_name: Burkhardt, Lukas
id: '54038'
last_name: Burkhardt
orcid: 0000-0003-0747-9811
- first_name: Rahel
full_name: Schepper, Rahel
last_name: Schepper
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Jakob
full_name: Steube, Jakob
id: '40342'
last_name: Steube
orcid: 0000-0003-3178-4429
- first_name: Fabian
full_name: Dietrich, Fabian
last_name: Dietrich
- first_name: Ulrich
full_name: Flörke, Ulrich
last_name: Flörke
- first_name: Stefan
full_name: Mangold, Stefan
last_name: Mangold
- first_name: Markus
full_name: Gerhards, Markus
last_name: Gerhards
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
citation:
ama: Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of
Iron as Photosensitizers for Light-Induced Water Reduction. European Journal
of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064
apa: Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J.,
Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic
Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.
European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064
bibtex: '@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et
al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064},
journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller,
Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob
and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus
and et al.}, year={2017}, pages={1504–1509} }'
chicago: Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba,
Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron
as Photosensitizers for Light-Induced Water Reduction.” European Journal of
Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
ieee: 'P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction,” European Journal of Inorganic Chemistry,
pp. 1504–1509, 2017, doi: 10.1002/ejic.201700064.'
mla: Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry,
2017, pp. 1504–09, doi:10.1002/ejic.201700064.
short: P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F.
Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic
Chemistry (2017) 1504–1509.
date_created: 2020-03-23T10:40:43Z
date_updated: 2023-08-09T12:53:31Z
department:
- _id: '43'
- _id: '306'
- _id: '304'
- _id: '35'
doi: 10.1002/ejic.201700064
language:
- iso: eng
page: 1504-1509
publication: European Journal of Inorganic Chemistry
publication_identifier:
issn:
- 1434-1948
publication_status: published
status: public
title: N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced
Water Reduction
type: journal_article
user_id: '48467'
year: '2017'
...
---
_id: '13240'
abstract:
- lang: eng
text: Recently, the quantum harmonic oscillator model has been combined with maximally
localized Wannier functions to account for long-range dispersion interactions
in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013,
139, 054106). Here, we present a new, improved set of values for the three parameters
involved in this scheme. To test the new parameter set we have computed the potential
energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers
interacting within different configurations, and a water molecule physisorbed
on pristine graphene. While the original set of parameters generally overestimates
the interaction energies and underestimates the equilibrium distances, the new
parameterization substantially improves the agreement with experimental and theoretical
reference values. © 2016 Wiley Periodicals, Inc.
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Matthias
full_name: Berg, Matthias
last_name: Berg
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the
quantum harmonic oscillator model based on localized wannier functions to describe
Van der Waals interactions in density functional theory. International Journal
of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150
apa: Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved
parameterization of the quantum harmonic oscillator model based on localized wannier
functions to describe Van der Waals interactions in density functional theory.
International Journal of Quantum Chemistry, 116(15), 1160–1165.
https://doi.org/10.1002/qua.25150
bibtex: '@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory}, volume={116},
DOI={10.1002/qua.25150}, number={15},
journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya
and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165}
}'
chicago: 'Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne.
“Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized
Wannier Functions to Describe Van Der Waals Interactions in Density Functional
Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016):
1160–65. https://doi.org/10.1002/qua.25150.'
ieee: P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory,” International
Journal of Quantum Chemistry, vol. 116, no. 15, pp. 1160–1165, 2016.
mla: Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic
Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals
Interactions in Density Functional Theory.” International Journal of Quantum
Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.
short: P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of
Quantum Chemistry 116 (2016) 1160–1165.
date_created: 2019-09-16T12:52:43Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/qua.25150
intvolume: ' 116'
issue: '15'
keyword:
- Wannier orbitals
- Van der Waals interactions
- density functional theory
- quantum harmonic oscillator
language:
- iso: eng
page: 1160-1165
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Journal of Quantum Chemistry
publication_status: published
status: public
title: Improved parameterization of the quantum harmonic oscillator model based on
localized wannier functions to describe Van der Waals interactions in density functional
theory
type: journal_article
user_id: '71692'
volume: 116
year: '2016'
...
---
_id: '13241'
abstract:
- lang: eng
text: The accuracy of water models derived from ab initio molecular dynamics simulations
by means on an improved force-matching scheme is assessed for various thermodynamic,
transport, and structural properties. It is found that although the resulting
force-matched water models are typically less accurate than fully empirical force
fields in predicting thermodynamic properties, they are nevertheless much more
accurate than generally appreciated in reproducing the structure of liquid water
and in fact superseding most of the commonly used empirical water models. This
development demonstrates the feasibility to routinely parametrize computationally
efficient yet predictive potential energy functions based on accurate ab initio
molecular dynamics simulations for a large variety of different systems. © 2016
Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations. Journal
of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &
Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models
derived from Ab initio molecular dynamics simulations. Journal of Computational
Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing
the accuracy of improved force-matched water models derived from Ab initio molecular
dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398},
number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas
and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and
Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }'
chicago: 'Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler,
Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched
Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal
of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.'
ieee: A. Köster et al., “Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations,” Journal
of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water
Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational
Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D.
Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
date_created: 2019-09-16T12:53:28Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24398
intvolume: ' 37'
issue: '19'
keyword:
- liquid water
- force matching
- ab initio
- molecular dynamics
- Monte Carlo
language:
- iso: eng
page: 1828-1838
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Assessing the accuracy of improved force-matched water models derived from
Ab initio molecular dynamics simulations
type: journal_article
user_id: '71692'
volume: 37
year: '2016'
...
---
_id: '45766'
article_number: '043305'
author:
- first_name: Christopher
full_name: John, Christopher
last_name: John
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: 'John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including
nuclear quantum effects at no additional computational cost in comparison to ab
Initio molecular dynamics. Phys Rev E. 2016;93.'
apa: 'John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction
method: Including nuclear quantum effects at no additional computational cost
in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93,
Article 043305.'
bibtex: '@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction
method: Including nuclear quantum effects at no additional computational cost
in comparison to ab Initio molecular dynamics}, volume={93}, number={043305},
journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne,
Thomas D.}, year={2016} }'
chicago: 'John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer
Contraction Method: Including Nuclear Quantum Effects at No Additional Computational
Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).'
ieee: 'C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method:
Including nuclear quantum effects at no additional computational cost in comparison
to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305,
2016.'
mla: 'John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including
Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab
Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.'
short: C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
date_created: 2023-06-26T08:11:59Z
date_updated: 2023-06-26T08:12:06Z
department:
- _id: '304'
intvolume: ' 93'
language:
- iso: eng
publication: Phys. Rev. E
status: public
title: 'Quantum ring-polymer contraction method: Including nuclear quantum effects
at no additional computational cost in comparison to ab Initio molecular dynamics'
type: journal_article
user_id: '14931'
volume: 93
year: '2016'
...
---
_id: '25'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes.
In: Workshop on Approximate Computing (AC). ; 2016.'
apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in
Scientific Codes. Workshop on Approximate Computing (AC).
bibtex: '@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing
in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }'
chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing
in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific
Codes,” 2016.
mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop
on Approximate Computing (AC), 2016.
short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC),
2016.'
date_created: 2017-07-26T15:02:20Z
date_updated: 2023-09-26T13:25:17Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Workshop on Approximate Computing (AC)
quality_controlled: '1'
status: public
title: Using Approximate Computing in Scientific Codes
type: conference
user_id: '15278'
year: '2016'
...
---
_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: '45768'
article_number: '34109'
author:
- first_name: 'Dorothee '
full_name: 'Richters, Dorothee '
last_name: Richters
citation:
ama: Richters D. Self-consistent field theory based molecular dynamics with linear
system-size scaling. J Chem Phys. 2014;140.
apa: Richters, D. (2014). Self-consistent field theory based molecular dynamics
with linear system-size scaling. J. Chem. Phys., 140, Article 34109.
bibtex: '@article{Richters_2014, title={Self-consistent field theory based molecular
dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J.
Chem. Phys.}, author={Richters, Dorothee }, year={2014} }'
chicago: Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics
with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
ieee: D. Richters, “Self-consistent field theory based molecular dynamics with linear
system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
mla: Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics
with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014.
short: D. Richters, J. Chem. Phys. 140 (2014).
date_created: 2023-06-26T08:20:01Z
date_updated: 2023-06-26T08:20:45Z
department:
- _id: '304'
intvolume: ' 140'
language:
- iso: eng
publication: J. Chem. Phys.
status: public
title: Self-consistent field theory based molecular dynamics with linear system-size
scaling
type: journal_article
user_id: '14931'
volume: 140
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'
...