---
_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: '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: '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(15):155103-155109. 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(15), 155103–155109. 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},
number={15}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas
D.}, year={2019}, pages={155103–155109} }'
chicago: 'Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure
Solid Hydrogen.” Physical Review B 100, no. 15 (2019): 155103–9. 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, no. 15, pp. 155103–155109, 2019,
doi: 10.1103/physrevb.100.155103.'
mla: Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure
Solid Hydrogen.” Physical Review B, vol. 100, no. 15, 2019, pp. 155103–09,
doi:10.1103/physrevb.100.155103.
short: S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–155109.
date_created: 2020-01-30T13:20:33Z
date_updated: 2026-02-23T12:18:18Z
department:
- _id: '304'
doi: 10.1103/physrevb.100.155103
intvolume: ' 100'
issue: '15'
language:
- iso: eng
page: 155103-155109
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: '14972'
volume: 100
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'
...