---
_id: '19561'
author:
- first_name: Meinolf
full_name: Sellmann, Meinolf
last_name: Sellmann
- first_name: Kevin
full_name: Tierney, Kevin
last_name: Tierney
citation:
ama: 'Sellmann M, Tierney K. Hyper-parameterized Dialectic Search for Non-linear
Box-Constrained Optimization with Heterogenous Variable Types. In: Lecture
Notes in Computer Science. Cham; 2020. doi:10.1007/978-3-030-53552-0_12'
apa: Sellmann, M., & Tierney, K. (2020). Hyper-parameterized Dialectic Search
for Non-linear Box-Constrained Optimization with Heterogenous Variable Types.
In Lecture Notes in Computer Science. Cham. https://doi.org/10.1007/978-3-030-53552-0_12
bibtex: '@inbook{Sellmann_Tierney_2020, place={Cham}, title={Hyper-parameterized
Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous
Variable Types}, DOI={10.1007/978-3-030-53552-0_12},
booktitle={Lecture Notes in Computer Science}, author={Sellmann, Meinolf and Tierney,
Kevin}, year={2020} }'
chicago: Sellmann, Meinolf, and Kevin Tierney. “Hyper-Parameterized Dialectic Search
for Non-Linear Box-Constrained Optimization with Heterogenous Variable Types.”
In Lecture Notes in Computer Science. Cham, 2020. https://doi.org/10.1007/978-3-030-53552-0_12.
ieee: M. Sellmann and K. Tierney, “Hyper-parameterized Dialectic Search for Non-linear
Box-Constrained Optimization with Heterogenous Variable Types,” in Lecture
Notes in Computer Science, Cham, 2020.
mla: Sellmann, Meinolf, and Kevin Tierney. “Hyper-Parameterized Dialectic Search
for Non-Linear Box-Constrained Optimization with Heterogenous Variable Types.”
Lecture Notes in Computer Science, 2020, doi:10.1007/978-3-030-53552-0_12.
short: 'M. Sellmann, K. Tierney, in: Lecture Notes in Computer Science, Cham, 2020.'
date_created: 2020-09-18T07:54:06Z
date_updated: 2022-01-06T06:54:07Z
doi: 10.1007/978-3-030-53552-0_12
keyword:
- pc2-ressources
language:
- iso: eng
place: Cham
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Lecture Notes in Computer Science
publication_identifier:
isbn:
- '9783030535513'
- '9783030535520'
issn:
- 0302-9743
- 1611-3349
publication_status: published
status: public
title: Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization
with Heterogenous Variable Types
type: book_chapter
user_id: '61189'
year: '2020'
...
---
_id: '19562'
author:
- first_name: Stefan
full_name: Kuhlemann, Stefan
last_name: Kuhlemann
- first_name: Kevin
full_name: Tierney, Kevin
last_name: Tierney
citation:
ama: Kuhlemann S, Tierney K. A genetic algorithm for finding realistic sea routes
considering the weather. Journal of Heuristics. 2020. doi:10.1007/s10732-020-09449-7
apa: Kuhlemann, S., & Tierney, K. (2020). A genetic algorithm for finding realistic
sea routes considering the weather. Journal of Heuristics. https://doi.org/10.1007/s10732-020-09449-7
bibtex: '@article{Kuhlemann_Tierney_2020, title={A genetic algorithm for finding
realistic sea routes considering the weather}, DOI={10.1007/s10732-020-09449-7},
journal={Journal of Heuristics}, author={Kuhlemann, Stefan and Tierney, Kevin},
year={2020} }'
chicago: Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding
Realistic Sea Routes Considering the Weather.” Journal of Heuristics, 2020.
https://doi.org/10.1007/s10732-020-09449-7.
ieee: S. Kuhlemann and K. Tierney, “A genetic algorithm for finding realistic sea
routes considering the weather,” Journal of Heuristics, 2020.
mla: Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding Realistic
Sea Routes Considering the Weather.” Journal of Heuristics, 2020, doi:10.1007/s10732-020-09449-7.
short: S. Kuhlemann, K. Tierney, Journal of Heuristics (2020).
date_created: 2020-09-18T07:56:45Z
date_updated: 2022-01-06T06:54:07Z
doi: 10.1007/s10732-020-09449-7
keyword:
- pc2-ressources
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Heuristics
publication_identifier:
issn:
- 1381-1231
- 1572-9397
publication_status: published
status: public
title: A genetic algorithm for finding realistic sea routes considering the weather
type: journal_article
user_id: '61189'
year: '2020'
...
---
_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: '19823'
abstract:
- lang: eng
text: 'Individual grains of chalcopyrite solar cell absorbers can facet in different
crystallographic directions at their surfaces. To gain a deeper understanding
of the junction formation in these devices, we correlate variations in the surface
facet orientation with the defect electronic properties. We use a combined analytical
approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy,
and electron back scatter diffraction (EBSD), where we perform these experiments
on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well
below 50 nm. The topography of the absorber surfaces indicates two main morphological
features: micro-faceted, long basalt-like columns and their short nano-faceted
terminations. Our STS results reveal that the long columns exhibit spectral signatures
typical for the presence of pronounced oxidation-induced surface dipoles in conjunction
with an increased density of electronic defect levels. In contrast, the nano-faceted
terminations of the basalt-like columns are largely passivated in terms of electronic
defect levels within the band gap region. Corresponding crystallographic data
based on EBSD experiments show that the surface of the basalt-like columns can
be assigned to intrinsically polar facet orientations, while the passivated terminations
are assigned to non-polar planes. Ab-initio calculations suggest that the polar
surfaces are more prone to oxidation and resulting O-induced defects, in comparison
to non-polar planes. Our results emphasize the correlation between morphology,
surface facet orientations and surface electronic properties. Furthermore, this
work aids in gaining a fundamental understanding of oxidation induced lateral
inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film
solar cells.'
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Hauke
full_name: Conradi, Hauke
last_name: Conradi
- first_name: Sudhir
full_name: K. Sahoo, Sudhir
last_name: K. Sahoo
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Christian
full_name: A. Kaufmann, Christian
last_name: A. Kaufmann
- 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
- first_name: Daniel
full_name: Abou-Ras, Daniel
last_name: Abou-Ras
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level
density and dipole layer formation at the surface of polycrystalline CuInSe2 thin
films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
apa: Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne,
T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and
dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta
Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028
bibtex: '@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020,
title={Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028},
journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K.
Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and
Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }'
chicago: Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian
A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig.
“Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation
at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia
200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
ieee: A. Elizabeth et al., “Correlating facet orientation, defect-level density
and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,”
Acta Materialia, vol. 200, 2020.
mla: Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density
and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”
Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
short: A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne,
H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
date_created: 2020-10-01T09:19:55Z
date_updated: 2022-01-06T06:54:13Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.actamat.2020.09.028
intvolume: ' 200'
keyword:
- Chalcopyrite absorber
- Scanning tunneling spectroscopy
- Electron backscatter diffraction
- Density functional theory
- Surface dipole
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Acta Materialia
publication_identifier:
issn:
- 1359-6454
status: public
title: Correlating facet orientation, defect-level density and dipole layer formation
at the surface of polycrystalline CuInSe2 thin films
type: journal_article
user_id: '71692'
volume: 200
year: '2020'
...
---
_id: '20233'
abstract:
- lang: eng
text: The challenge of designing new tunable nonlinear dielectric materials with
tailored properties has attracted an increasing amount of interest recently. Herein,
we study the effective nonlinear dielectric response of a stochastic paraelectric-dielectric
composite consisting of equilibrium distributions of circular and partially penetrable
disks (or parallel, infinitely long, identical, partially penetrable, circular
cylinders) of a dielectric phase randomly dispersed in a continuous matrix of
a paraelectric phase. The random microstructures were generated using the Metropolis
Monte Carlo algorithm. The evaluation of the effective permittivity and tunability
were carried out by employing either a Landau thermodynamic model or its Johnson’s
approximation to describe the field-dependent permittivity of the paraelectric
phase and solving continuum-electrostatics equations using finite element calculations.
We reveal that the percolation threshold in this composite governs the critical
behavior of the effective permittivity and tunability. For microstructures below
the percolation threshold, our simulations demonstrate a strong nonlinear behaviour
of the field-dependent effective permittivity and very high tunability that increases
as a function of dielectric phase concentration. Above the percolation threshold,
the effective permittivity shows the tendency to linearization and the tunability
dramatically drops down. The highly reduced permittivity and extraordinarily high
tunability are obtained for the composites with dielectric impenetrable disks
at high concentrations, in which the triggering of the percolation transition
is avoided. The reported results cast light on distinct nonlinear behaviour of
2D and 3D stochastic composites and can guide the design of novel composites with
the controlled morphology and tailored permittivity and tunability.
author:
- first_name: Viktor
full_name: Myroshnychenko, Viktor
id: '46371'
last_name: Myroshnychenko
- first_name: Stanislav
full_name: Smirnov, Stanislav
last_name: Smirnov
- first_name: Pious Mathews Mulavarickal
full_name: Jose, Pious Mathews Mulavarickal
last_name: Jose
- first_name: Christian
full_name: Brosseau, Christian
last_name: Brosseau
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: Myroshnychenko V, Smirnov S, Jose PMM, Brosseau C, Förstner J. Nonlinear dielectric
properties of random paraelectric-dielectric composites. Acta Materialia.
2020;203:116432. doi:10.1016/j.actamat.2020.10.051
apa: Myroshnychenko, V., Smirnov, S., Jose, P. M. M., Brosseau, C., & Förstner,
J. (2020). Nonlinear dielectric properties of random paraelectric-dielectric composites.
Acta Materialia, 203, 116432. https://doi.org/10.1016/j.actamat.2020.10.051
bibtex: '@article{Myroshnychenko_Smirnov_Jose_Brosseau_Förstner_2020, title={Nonlinear
dielectric properties of random paraelectric-dielectric composites}, volume={203},
DOI={10.1016/j.actamat.2020.10.051},
journal={Acta Materialia}, author={Myroshnychenko, Viktor and Smirnov, Stanislav
and Jose, Pious Mathews Mulavarickal and Brosseau, Christian and Förstner, Jens},
year={2020}, pages={116432} }'
chicago: 'Myroshnychenko, Viktor, Stanislav Smirnov, Pious Mathews Mulavarickal
Jose, Christian Brosseau, and Jens Förstner. “Nonlinear Dielectric Properties
of Random Paraelectric-Dielectric Composites.” Acta Materialia 203 (2020):
116432. https://doi.org/10.1016/j.actamat.2020.10.051.'
ieee: V. Myroshnychenko, S. Smirnov, P. M. M. Jose, C. Brosseau, and J. Förstner,
“Nonlinear dielectric properties of random paraelectric-dielectric composites,”
Acta Materialia, vol. 203, p. 116432, 2020.
mla: Myroshnychenko, Viktor, et al. “Nonlinear Dielectric Properties of Random Paraelectric-Dielectric
Composites.” Acta Materialia, vol. 203, 2020, p. 116432, doi:10.1016/j.actamat.2020.10.051.
short: V. Myroshnychenko, S. Smirnov, P.M.M. Jose, C. Brosseau, J. Förstner, Acta
Materialia 203 (2020) 116432.
date_created: 2020-10-30T13:51:42Z
date_updated: 2022-01-06T06:54:24Z
ddc:
- '530'
department:
- _id: '61'
- _id: '230'
doi: 10.1016/j.actamat.2020.10.051
file:
- access_level: open_access
content_type: application/pdf
creator: fossie
date_created: 2020-10-30T13:52:58Z
date_updated: 2020-10-30T13:52:58Z
file_id: '20234'
file_name: 2020-10 Myroshnychenko - Acta Material (accepted preprint)_compressed.pdf
file_size: 3934721
relation: main_file
title: (Accepted Preprint)
file_date_updated: 2020-10-30T13:52:58Z
has_accepted_license: '1'
intvolume: ' 203'
language:
- iso: eng
oa: '1'
page: '116432'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Acta Materialia
publication_identifier:
issn:
- 1359-6454
publication_status: published
status: public
title: Nonlinear dielectric properties of random paraelectric-dielectric composites
type: journal_article
user_id: '158'
volume: 203
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: '21324'
author:
- first_name: Khushboo
full_name: Chandrakar, Khushboo
last_name: Chandrakar
citation:
ama: Chandrakar K. Comparison of Feature Selection Techniques to Improve Approximate
Circuit Synthesis.; 2020.
apa: Chandrakar, K. (2020). Comparison of Feature Selection Techniques to Improve
Approximate Circuit Synthesis.
bibtex: '@book{Chandrakar_2020, title={Comparison of Feature Selection Techniques
to Improve Approximate Circuit Synthesis}, author={Chandrakar, Khushboo}, year={2020}
}'
chicago: Chandrakar, Khushboo. Comparison of Feature Selection Techniques to
Improve Approximate Circuit Synthesis, 2020.
ieee: K. Chandrakar, Comparison of Feature Selection Techniques to Improve Approximate
Circuit Synthesis. 2020.
mla: Chandrakar, Khushboo. Comparison of Feature Selection Techniques to Improve
Approximate Circuit Synthesis. 2020.
short: K. Chandrakar, Comparison of Feature Selection Techniques to Improve Approximate
Circuit Synthesis, 2020.
date_created: 2021-03-01T09:19:29Z
date_updated: 2022-01-06T06:54:54Z
department:
- _id: '78'
- _id: '7'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
supervisor:
- first_name: Marco
full_name: Platzner, Marco
id: '398'
last_name: Platzner
- first_name: Linus Matthias
full_name: Witschen, Linus Matthias
id: '49051'
last_name: Witschen
title: Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis
type: mastersthesis
user_id: '49051'
year: '2020'
...
---
_id: '21534'
author:
- first_name: Viktor
full_name: Bengs, Viktor
last_name: Bengs
- first_name: Eyke
full_name: Hüllermeier, Eyke
last_name: Hüllermeier
citation:
ama: 'Bengs V, Hüllermeier E. Preselection Bandits. In: International Conference
on Machine Learning. ; 2020:778-787.'
apa: Bengs, V., & Hüllermeier, E. (2020). Preselection Bandits. In International
Conference on Machine Learning (pp. 778–787).
bibtex: '@inproceedings{Bengs_Hüllermeier_2020, title={Preselection Bandits}, booktitle={International
Conference on Machine Learning}, author={Bengs, Viktor and Hüllermeier, Eyke},
year={2020}, pages={778–787} }'
chicago: Bengs, Viktor, and Eyke Hüllermeier. “Preselection Bandits.” In International
Conference on Machine Learning, 778–87, 2020.
ieee: V. Bengs and E. Hüllermeier, “Preselection Bandits,” in International Conference
on Machine Learning, 2020, pp. 778–787.
mla: Bengs, Viktor, and Eyke Hüllermeier. “Preselection Bandits.” International
Conference on Machine Learning, 2020, pp. 778–87.
short: 'V. Bengs, E. Hüllermeier, in: International Conference on Machine Learning,
2020, pp. 778–787.'
date_created: 2021-03-18T11:13:12Z
date_updated: 2022-01-06T06:55:03Z
department:
- _id: '34'
- _id: '7'
- _id: '355'
language:
- iso: eng
page: 778-787
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Conference on Machine Learning
status: public
title: Preselection Bandits
type: conference
user_id: '76599'
year: '2020'
...
---
_id: '21536'
abstract:
- lang: eng
text: "We consider a resource-aware variant of the classical multi-armed bandit\r\nproblem:
In each round, the learner selects an arm and determines a resource\r\nlimit.
It then observes a corresponding (random) reward, provided the (random)\r\namount
of consumed resources remains below the limit. Otherwise, the\r\nobservation is
censored, i.e., no reward is obtained. For this problem setting,\r\nwe introduce
a measure of regret, which incorporates the actual amount of\r\nallocated resources
of each learning round as well as the optimality of\r\nrealizable rewards. Thus,
to minimize regret, the learner needs to set a\r\nresource limit and choose an
arm in such a way that the chance to realize a\r\nhigh reward within the predefined
resource limit is high, while the resource\r\nlimit itself should be kept as low
as possible. We derive the theoretical lower\r\nbound on the cumulative regret
and propose a learning algorithm having a regret\r\nupper bound that matches the
lower bound. In a simulation study, we show that\r\nour learning algorithm outperforms
straightforward extensions of standard\r\nmulti-armed bandit algorithms."
author:
- first_name: Viktor
full_name: Bengs, Viktor
last_name: Bengs
- first_name: Eyke
full_name: Hüllermeier, Eyke
last_name: Hüllermeier
citation:
ama: Bengs V, Hüllermeier E. Multi-Armed Bandits with Censored Consumption of Resources.
arXiv:201100813. 2020.
apa: Bengs, V., & Hüllermeier, E. (2020). Multi-Armed Bandits with Censored
Consumption of Resources. ArXiv:2011.00813.
bibtex: '@article{Bengs_Hüllermeier_2020, title={Multi-Armed Bandits with Censored
Consumption of Resources}, journal={arXiv:2011.00813}, author={Bengs, Viktor and
Hüllermeier, Eyke}, year={2020} }'
chicago: Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored
Consumption of Resources.” ArXiv:2011.00813, 2020.
ieee: V. Bengs and E. Hüllermeier, “Multi-Armed Bandits with Censored Consumption
of Resources,” arXiv:2011.00813. 2020.
mla: Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored Consumption
of Resources.” ArXiv:2011.00813, 2020.
short: V. Bengs, E. Hüllermeier, ArXiv:2011.00813 (2020).
date_created: 2021-03-18T11:27:37Z
date_updated: 2022-01-06T06:55:03Z
department:
- _id: '34'
- _id: '7'
- _id: '355'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: arXiv:2011.00813
status: public
title: Multi-Armed Bandits with Censored Consumption of Resources
type: preprint
user_id: '76599'
year: '2020'
...
---
_id: '21541'
abstract:
- lang: eng
text: In this publication, the near-field to far-field transformation using the
self-built near-field scanner NFS3000 is examined with regard to its geometry.
This device allows to measure electric and magnetic fields in small distances
to the DUT (Device under Test) with high geometric precision and high sensitivity.
Leading to a fast examination of EMC (Electromagnetic Compatibility) problems,
because the electromagnetic properties are better understandable and therefore
easier to solve than e.g. measurements in a far-field chamber. In addition, it
is possible to extrapolate the near-fields into the far-field and to determine
the radiation pattern of antennas and emitting objects. For this purpose, this
paper deals with the basis of this transformation, the so-called surface equivalence
theorem. This principle is then adapted to the measurement of near-field scanners
and implemented accordingly. Due to the non-ideal design of the near-field scanner,
the effects on a far-field transformation are finally presented and discussed.
author:
- first_name: Sven
full_name: Lange, Sven
id: '38240'
last_name: Lange
- first_name: Dominik
full_name: Schroder, Dominik
last_name: Schroder
- first_name: Christian
full_name: Hedayat, Christian
last_name: Hedayat
- first_name: Christian
full_name: Hangmann, Christian
last_name: Hangmann
- first_name: Thomas
full_name: Otto, Thomas
last_name: Otto
- first_name: Ulrich
full_name: Hilleringmann, Ulrich
last_name: Hilleringmann
citation:
ama: 'Lange S, Schroder D, Hedayat C, Hangmann C, Otto T, Hilleringmann U. Investigation
of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field
Transformation by the NFS3000. In: 2020 International Symposium on Electromagnetic
Compatibility - EMC EUROPE. IEEE; 2020. doi:10.1109/emceurope48519.2020.9245697'
apa: 'Lange, S., Schroder, D., Hedayat, C., Hangmann, C., Otto, T., & Hilleringmann,
U. (2020). Investigation of the Surface Equivalence Principle on a Metal Surface
for a Near-Field to Far-Field Transformation by the NFS3000. In 2020 International
Symposium on Electromagnetic Compatibility - EMC EUROPE. Rome, Italy : IEEE.
https://doi.org/10.1109/emceurope48519.2020.9245697'
bibtex: '@inproceedings{Lange_Schroder_Hedayat_Hangmann_Otto_Hilleringmann_2020,
title={Investigation of the Surface Equivalence Principle on a Metal Surface for
a Near-Field to Far-Field Transformation by the NFS3000}, DOI={10.1109/emceurope48519.2020.9245697},
booktitle={2020 International Symposium on Electromagnetic Compatibility - EMC
EUROPE}, publisher={IEEE}, author={Lange, Sven and Schroder, Dominik and Hedayat,
Christian and Hangmann, Christian and Otto, Thomas and Hilleringmann, Ulrich},
year={2020} }'
chicago: Lange, Sven, Dominik Schroder, Christian Hedayat, Christian Hangmann, Thomas
Otto, and Ulrich Hilleringmann. “Investigation of the Surface Equivalence Principle
on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000.”
In 2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE.
IEEE, 2020. https://doi.org/10.1109/emceurope48519.2020.9245697.
ieee: S. Lange, D. Schroder, C. Hedayat, C. Hangmann, T. Otto, and U. Hilleringmann,
“Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field
to Far-Field Transformation by the NFS3000,” in 2020 International Symposium
on Electromagnetic Compatibility - EMC EUROPE, Rome, Italy , 2020.
mla: Lange, Sven, et al. “Investigation of the Surface Equivalence Principle on
a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000.”
2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE,
IEEE, 2020, doi:10.1109/emceurope48519.2020.9245697.
short: 'S. Lange, D. Schroder, C. Hedayat, C. Hangmann, T. Otto, U. Hilleringmann,
in: 2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE,
IEEE, 2020.'
conference:
end_date: 2020-09-25
location: 'Rome, Italy '
name: 2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE
start_date: 2020-09-23
date_created: 2021-03-18T13:43:53Z
date_updated: 2022-01-06T06:55:03Z
department:
- _id: '59'
- _id: '485'
doi: 10.1109/emceurope48519.2020.9245697
keyword:
- Near-Field Scanner
- Near-Field to Far-Field Transformation
- Directivity
- Surface Equivalence Theorem
- Huygens’ Box
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/9245697
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE
publication_identifier:
eisbn:
- 978-1-7281-5579-1
isbn:
- 978-1-7281-5580-7
issn:
- '2325-0364 '
publication_status: published
publisher: IEEE
related_material:
record:
- id: '21541'
relation: original
status: public
status: public
title: Investigation of the Surface Equivalence Principle on a Metal Surface for a
Near-Field to Far-Field Transformation by the NFS3000
type: conference
user_id: '38240'
year: '2020'
...
---
_id: '21542'
abstract:
- lang: eng
text: Using near-field (NF) scan data to predict the far-field (FF) behaviour of
radiating electronic systems represents a novel method to accompany the whole
RF design process. This approach involves so-called Huygens' box as an efficient
radiation model inside an electromagnetic (EM) simulation tool and then transforms
the scanned NF measured data into the FF. For this, the basic idea of the Huygens'box
principle and the NF-to-FF transformation are briefly presented. The NF is measured
on the Huygens' box around a device under test using anNF scanner, recording the
magnitude and phase of the site-related magnetic and electric components. A comparison
between a fullwave simulation and the measurement results shows a good similarity
in both the NF and the simulated and transformed FF.Thus, this method is applicable
to predict the FF behaviour of any electronic system by measuring the NF. With
this knowledge, the RF design can be improved due to allowing a significant reduction
of EM compatibility failure at the end of the development flow. In addition, the
very efficient FF radiation model can be used for detailed investigations in various
environments and the impact of such an equivalent radiation source on other electronic
systems can be assessed.
author:
- first_name: Dominik
full_name: Schröder, Dominik
last_name: Schröder
- first_name: Sven
full_name: Lange, Sven
id: '38240'
last_name: Lange
- first_name: Christian
full_name: Hangmann, Christian
last_name: Hangmann
- first_name: Christian
full_name: Hedayat, Christian
last_name: Hedayat
citation:
ama: 'Schröder D, Lange S, Hangmann C, Hedayat C. Far-field prediction combining
simulations with near-field measurements for EMI assessment of PCBs. In: Tensorial
Analysis of Networks (TAN) Modelling for PCB Signal Integrity and EMC Analysis.
1st ed. Croyton, UK: The Institution of Engineering and Technology (IET); 2020:315-346
(32). doi:10.1049/pbcs072e_ch14'
apa: 'Schröder, D., Lange, S., Hangmann, C., & Hedayat, C. (2020). Far-field
prediction combining simulations with near-field measurements for EMI assessment
of PCBs. In Tensorial Analysis of Networks (TAN) Modelling for PCB Signal Integrity
and EMC Analysis (1st ed., pp. 315-346 (32)). Croyton, UK: The Institution
of Engineering and Technology (IET). https://doi.org/10.1049/pbcs072e_ch14'
bibtex: '@inbook{Schröder_Lange_Hangmann_Hedayat_2020, place={Croyton, UK}, edition={1},
title={Far-field prediction combining simulations with near-field measurements
for EMI assessment of PCBs}, DOI={10.1049/pbcs072e_ch14},
booktitle={Tensorial Analysis of Networks (TAN) Modelling for PCB Signal Integrity
and EMC Analysis}, publisher={ The Institution of Engineering and Technology (IET)},
author={Schröder, Dominik and Lange, Sven and Hangmann, Christian and Hedayat,
Christian}, year={2020}, pages={315-346 (32)} }'
chicago: 'Schröder, Dominik, Sven Lange, Christian Hangmann, and Christian Hedayat.
“Far-Field Prediction Combining Simulations with near-Field Measurements for EMI
Assessment of PCBs.” In Tensorial Analysis of Networks (TAN) Modelling for
PCB Signal Integrity and EMC Analysis, 1st ed., 315-346 (32). Croyton, UK: The
Institution of Engineering and Technology (IET), 2020. https://doi.org/10.1049/pbcs072e_ch14.'
ieee: 'D. Schröder, S. Lange, C. Hangmann, and C. Hedayat, “Far-field prediction
combining simulations with near-field measurements for EMI assessment of PCBs,”
in Tensorial Analysis of Networks (TAN) Modelling for PCB Signal Integrity
and EMC Analysis, 1st ed., Croyton, UK: The Institution of Engineering and
Technology (IET), 2020, pp. 315-346 (32).'
mla: Schröder, Dominik, et al. “Far-Field Prediction Combining Simulations with
near-Field Measurements for EMI Assessment of PCBs.” Tensorial Analysis of
Networks (TAN) Modelling for PCB Signal Integrity and EMC Analysis, 1st ed., The
Institution of Engineering and Technology (IET), 2020, pp. 315-346 (32), doi:10.1049/pbcs072e_ch14.
short: 'D. Schröder, S. Lange, C. Hangmann, C. Hedayat, in: Tensorial Analysis
of Networks (TAN) Modelling for PCB Signal Integrity and EMC Analysis, 1st ed., The
Institution of Engineering and Technology (IET), Croyton, UK, 2020, pp. 315-346
(32).'
date_created: 2021-03-18T13:49:49Z
date_updated: 2022-01-06T06:55:03Z
department:
- _id: '485'
doi: 10.1049/pbcs072e_ch14
edition: '1'
keyword:
- Huygens' box
- NF-to-FF transformation
- efficient FF radiation model
- FF behaviour
- EMI assessment
- PCB
- near-field measurements
- efficient radiation model
- far-field behaviour
- RF design process
- far-field prediction
- Huygens'box principle
- fullwave simulation
- electronic system radiation
- equivalent radiation source
- electromagnetic simulation tool
- near-field scan data
- EM compatibility failure reduction
language:
- iso: eng
main_file_link:
- url: https://digital-library.theiet.org/content/books/10.1049/pbcs072e_ch14
page: 315-346 (32)
place: Croyton, UK
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Tensorial Analysis of Networks (TAN) Modelling for PCB Signal Integrity
and EMC Analysis
publication_identifier:
isbn:
- '9781839530494'
- '9781839530500'
publication_status: published
publisher: ' The Institution of Engineering and Technology (IET)'
related_material:
record:
- id: '21542'
relation: other
status: public
status: public
title: Far-field prediction combining simulations with near-field measurements for
EMI assessment of PCBs
type: book_chapter
user_id: '38240'
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: '17382'
author:
- first_name: Varadarajan
full_name: Rengaraj, Varadarajan
last_name: Rengaraj
- first_name: Michael
full_name: Lass, Michael
last_name: Lass
- first_name: Christian
full_name: Plessl, Christian
last_name: Plessl
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Rengaraj V, Lass M, Plessl C, Kühne TD. Accurate Sampling with Noisy Forces
from Approximate Computing. Computation. 2020;8(2):39. doi:10.3390/computation8020039
apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. D. (2020). Accurate Sampling
with Noisy Forces from Approximate Computing. Computation, 8(2),
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={2}, journal={Computation}, publisher={MDPI AG}, author={Rengaraj, Varadarajan
and Lass, Michael and Plessl, Christian and Kühne, Thomas D.}, year={2020}, pages={39}
}'
chicago: 'Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas D. Kühne.
“Accurate Sampling with Noisy Forces from Approximate Computing.” Computation
8, no. 2 (2020): 39. https://doi.org/10.3390/computation8020039.'
ieee: V. Rengaraj, M. Lass, C. Plessl, and T. D. Kühne, “Accurate Sampling with
Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, p.
39, 2020.
mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate
Computing.” Computation, vol. 8, no. 2, MDPI AG, 2020, p. 39, doi:10.3390/computation8020039.
short: V. Rengaraj, M. Lass, C. Plessl, T.D. Kühne, Computation 8 (2020) 39.
date_created: 2020-07-14T09:36:31Z
date_updated: 2022-01-06T06:53:10Z
doi: 10.3390/computation8020039
intvolume: ' 8'
issue: '2'
language:
- iso: eng
page: '39'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Computation
publication_identifier:
issn:
- 2079-3197
publisher: MDPI AG
status: public
title: Accurate Sampling with Noisy Forces from Approximate Computing
type: journal_article
user_id: '71692'
volume: 8
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: '17407'
author:
- first_name: Alexander
full_name: Tornede, Alexander
id: '38209'
last_name: Tornede
- first_name: Marcel Dominik
full_name: Wever, Marcel Dominik
id: '33176'
last_name: Wever
orcid: ' https://orcid.org/0000-0001-9782-6818'
- first_name: Eyke
full_name: Hüllermeier, Eyke
id: '48129'
last_name: Hüllermeier
citation:
ama: 'Tornede A, Wever MD, Hüllermeier E. Extreme Algorithm Selection with Dyadic
Feature Representation. In: Discovery Science. ; 2020.'
apa: Tornede, A., Wever, M. D., & Hüllermeier, E. (2020). Extreme Algorithm
Selection with Dyadic Feature Representation. Discovery Science. Discovery
Science 2020.
bibtex: '@inproceedings{Tornede_Wever_Hüllermeier_2020, title={Extreme Algorithm
Selection with Dyadic Feature Representation}, booktitle={Discovery Science},
author={Tornede, Alexander and Wever, Marcel Dominik and Hüllermeier, Eyke}, year={2020}
}'
chicago: Tornede, Alexander, Marcel Dominik Wever, and Eyke Hüllermeier. “Extreme
Algorithm Selection with Dyadic Feature Representation.” In Discovery Science,
2020.
ieee: A. Tornede, M. D. Wever, and E. Hüllermeier, “Extreme Algorithm Selection
with Dyadic Feature Representation,” presented at the Discovery Science 2020,
2020.
mla: Tornede, Alexander, et al. “Extreme Algorithm Selection with Dyadic Feature
Representation.” Discovery Science, 2020.
short: 'A. Tornede, M.D. Wever, E. Hüllermeier, in: Discovery Science, 2020.'
conference:
name: Discovery Science 2020
date_created: 2020-07-21T10:06:51Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '34'
- _id: '355'
- _id: '26'
language:
- iso: eng
project:
- _id: '1'
name: SFB 901
- _id: '3'
name: SFB 901 - Project Area B
- _id: '10'
name: SFB 901 - Subproject B2
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Discovery Science
status: public
title: Extreme Algorithm Selection with Dyadic Feature Representation
type: conference
user_id: '5786'
year: '2020'
...
---
_id: '17408'
author:
- first_name: Jonas Manuel
full_name: Hanselle, Jonas Manuel
id: '43980'
last_name: Hanselle
orcid: 0000-0002-1231-4985
- first_name: Alexander
full_name: Tornede, Alexander
id: '38209'
last_name: Tornede
- first_name: Marcel Dominik
full_name: Wever, Marcel Dominik
id: '33176'
last_name: Wever
orcid: ' https://orcid.org/0000-0001-9782-6818'
- first_name: Eyke
full_name: Hüllermeier, Eyke
id: '48129'
last_name: Hüllermeier
citation:
ama: 'Hanselle JM, Tornede A, Wever MD, Hüllermeier E. Hybrid Ranking and Regression
for Algorithm Selection. In: KI 2020: Advances in Artificial Intelligence.
; 2020.'
apa: 'Hanselle, J. M., Tornede, A., Wever, M. D., & Hüllermeier, E. (2020).
Hybrid Ranking and Regression for Algorithm Selection. KI 2020: Advances in
Artificial Intelligence. 43rd German Conference on Artificial Intelligence.'
bibtex: '@inproceedings{Hanselle_Tornede_Wever_Hüllermeier_2020, title={Hybrid Ranking
and Regression for Algorithm Selection}, booktitle={KI 2020: Advances in Artificial
Intelligence}, author={Hanselle, Jonas Manuel and Tornede, Alexander and Wever,
Marcel Dominik and Hüllermeier, Eyke}, year={2020} }'
chicago: 'Hanselle, Jonas Manuel, Alexander Tornede, Marcel Dominik Wever, and Eyke
Hüllermeier. “Hybrid Ranking and Regression for Algorithm Selection.” In KI
2020: Advances in Artificial Intelligence, 2020.'
ieee: J. M. Hanselle, A. Tornede, M. D. Wever, and E. Hüllermeier, “Hybrid Ranking
and Regression for Algorithm Selection,” presented at the 43rd German Conference
on Artificial Intelligence, 2020.
mla: 'Hanselle, Jonas Manuel, et al. “Hybrid Ranking and Regression for Algorithm
Selection.” KI 2020: Advances in Artificial Intelligence, 2020.'
short: 'J.M. Hanselle, A. Tornede, M.D. Wever, E. Hüllermeier, in: KI 2020: Advances
in Artificial Intelligence, 2020.'
conference:
name: 43rd German Conference on Artificial Intelligence
date_created: 2020-07-21T10:21:09Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '34'
- _id: '355'
- _id: '26'
language:
- iso: eng
project:
- _id: '1'
name: SFB 901
- _id: '3'
name: SFB 901 - Project Area B
- _id: '10'
name: SFB 901 - Subproject B2
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'KI 2020: Advances in Artificial Intelligence'
status: public
title: Hybrid Ranking and Regression for Algorithm Selection
type: conference
user_id: '5786'
year: '2020'
...
---
_id: '17424'
author:
- first_name: Tanja
full_name: Tornede, Tanja
id: '40795'
last_name: Tornede
- first_name: Alexander
full_name: Tornede, Alexander
id: '38209'
last_name: Tornede
- first_name: Marcel Dominik
full_name: Wever, Marcel Dominik
id: '33176'
last_name: Wever
orcid: ' https://orcid.org/0000-0001-9782-6818'
- first_name: Felix
full_name: Mohr, Felix
last_name: Mohr
- first_name: Eyke
full_name: Hüllermeier, Eyke
id: '48129'
last_name: Hüllermeier
citation:
ama: 'Tornede T, Tornede A, Wever MD, Mohr F, Hüllermeier E. AutoML for Predictive
Maintenance: One Tool to RUL Them All. In: Proceedings of the ECMLPKDD 2020.
; 2020. doi:10.1007/978-3-030-66770-2_8'
apa: 'Tornede, T., Tornede, A., Wever, M. D., Mohr, F., & Hüllermeier, E. (2020).
AutoML for Predictive Maintenance: One Tool to RUL Them All. Proceedings of
the ECMLPKDD 2020. IOTStream Workshop @ ECMLPKDD 2020. https://doi.org/10.1007/978-3-030-66770-2_8'
bibtex: '@inproceedings{Tornede_Tornede_Wever_Mohr_Hüllermeier_2020, title={AutoML
for Predictive Maintenance: One Tool to RUL Them All}, DOI={10.1007/978-3-030-66770-2_8},
booktitle={Proceedings of the ECMLPKDD 2020}, author={Tornede, Tanja and Tornede,
Alexander and Wever, Marcel Dominik and Mohr, Felix and Hüllermeier, Eyke}, year={2020}
}'
chicago: 'Tornede, Tanja, Alexander Tornede, Marcel Dominik Wever, Felix Mohr, and
Eyke Hüllermeier. “AutoML for Predictive Maintenance: One Tool to RUL Them All.”
In Proceedings of the ECMLPKDD 2020, 2020. https://doi.org/10.1007/978-3-030-66770-2_8.'
ieee: 'T. Tornede, A. Tornede, M. D. Wever, F. Mohr, and E. Hüllermeier, “AutoML
for Predictive Maintenance: One Tool to RUL Them All,” presented at the IOTStream
Workshop @ ECMLPKDD 2020, 2020, doi: 10.1007/978-3-030-66770-2_8.'
mla: 'Tornede, Tanja, et al. “AutoML for Predictive Maintenance: One Tool to RUL
Them All.” Proceedings of the ECMLPKDD 2020, 2020, doi:10.1007/978-3-030-66770-2_8.'
short: 'T. Tornede, A. Tornede, M.D. Wever, F. Mohr, E. Hüllermeier, in: Proceedings
of the ECMLPKDD 2020, 2020.'
conference:
name: IOTStream Workshop @ ECMLPKDD 2020
date_created: 2020-07-28T09:17:41Z
date_updated: 2022-01-06T06:53:11Z
department:
- _id: '34'
- _id: '355'
- _id: '26'
doi: 10.1007/978-3-030-66770-2_8
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '3'
name: SFB 901 - Project Area B
- _id: '10'
name: SFB 901 - Subproject B2
- _id: '1'
name: SFB 901
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proceedings of the ECMLPKDD 2020
status: public
title: 'AutoML for Predictive Maintenance: One Tool to RUL Them All'
type: conference
user_id: '5786'
year: '2020'
...