---
_id: '13157'
author:
- first_name: Carlos
full_name: Ansotegui, Carlos
last_name: Ansotegui
- first_name: Josep
full_name: Pon, Josep
last_name: Pon
- first_name: Meinolf
full_name: Sellmann, Meinolf
last_name: Sellmann
- first_name: Kevin
full_name: Tierney, Kevin
last_name: Tierney
citation:
ama: 'Ansotegui C, Pon J, Sellmann M, Tierney K. Reactive Dialectic Search Portfolios
for MaxSAT. In: AAAI. ; 2017:765-772.'
apa: Ansotegui, C., Pon, J., Sellmann, M., & Tierney, K. (2017). Reactive Dialectic
Search Portfolios for MaxSAT. In AAAI (pp. 765–772).
bibtex: '@inproceedings{Ansotegui_Pon_Sellmann_Tierney_2017, title={Reactive Dialectic
Search Portfolios for MaxSAT.}, booktitle={AAAI}, author={Ansotegui, Carlos and
Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}, year={2017}, pages={765–772}
}'
chicago: Ansotegui, Carlos, Josep Pon, Meinolf Sellmann, and Kevin Tierney. “Reactive
Dialectic Search Portfolios for MaxSAT.” In AAAI, 765–72, 2017.
ieee: C. Ansotegui, J. Pon, M. Sellmann, and K. Tierney, “Reactive Dialectic Search
Portfolios for MaxSAT.,” in AAAI, 2017, pp. 765–772.
mla: Ansotegui, Carlos, et al. “Reactive Dialectic Search Portfolios for MaxSAT.”
AAAI, 2017, pp. 765–72.
short: 'C. Ansotegui, J. Pon, M. Sellmann, K. Tierney, in: AAAI, 2017, pp. 765–772.'
date_created: 2019-09-09T09:34:14Z
date_updated: 2022-01-06T06:51:29Z
language:
- iso: eng
page: 765-772
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: AAAI
status: public
title: Reactive Dialectic Search Portfolios for MaxSAT.
type: conference
user_id: '40778'
year: '2017'
...
---
_id: '13187'
abstract:
- lang: eng
text: Abstract The reaction of Cu(I) bisguanidine complexes with nitric oxide and
the formation of intermediate species were monitored via UV-vis spectroscopy at
low temperature, with the occurrence of characteristic absorption bands. The origin
of the emerging species and their character were substantiated by electron paramagnetic
resonance (EPR) measurements and density functional theory (DFT) studies showing
a delocalized {CuNO}11 radical species. Furthermore, this system was transferred
to the SuperFocus mixer setup, which allows rapid mixing and the determination
of decay constants at ambient temperatures of the thermally sensitive species.
However, these experiments demonstrated the limits of these systems, such as the
NO saturation in organic solvents and a preferably precise temperature control
within the SuperFocus mixer, which should be addressed in the future.
author:
- first_name: Alexander
full_name: Oppermann, Alexander
last_name: Oppermann
- first_name: Larissa
full_name: Laurini, Larissa
last_name: Laurini
- first_name: Fabian
full_name: Etscheidt, Fabian
last_name: Etscheidt
- first_name: Katharina
full_name: Hollmann, Katharina
last_name: Hollmann
- first_name: Florian
full_name: Strassl, Florian
last_name: Strassl
- first_name: Alexander
full_name: Hoffmann, Alexander
last_name: Hoffmann
- first_name: Daniela
full_name: Schurr, Daniela
last_name: Schurr
- first_name: Roland
full_name: Dittmeyer, Roland
last_name: Dittmeyer
- first_name: Günter
full_name: Rinke, Günter
last_name: Rinke
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: Oppermann A, Laurini L, Etscheidt F, et al. Detection of Copper Bisguanidine
NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer. Chemical Engineering
\& Technology. 2017;40(8):1475-1483. doi:10.1002/ceat.201600691
apa: Oppermann, A., Laurini, L., Etscheidt, F., Hollmann, K., Strassl, F., Hoffmann,
A., … Herres-Pawlis, S. (2017). Detection of Copper Bisguanidine NO Adducts by
UV-vis Spectroscopy and a SuperFocus Mixer. Chemical Engineering \& Technology,
40(8), 1475–1483. https://doi.org/10.1002/ceat.201600691
bibtex: '@article{Oppermann_Laurini_Etscheidt_Hollmann_Strassl_Hoffmann_Schurr_Dittmeyer_Rinke_Herres-Pawlis_2017,
title={Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and
a SuperFocus Mixer}, volume={40}, DOI={10.1002/ceat.201600691},
number={8}, journal={Chemical Engineering \& Technology}, author={Oppermann,
Alexander and Laurini, Larissa and Etscheidt, Fabian and Hollmann, Katharina and
Strassl, Florian and Hoffmann, Alexander and Schurr, Daniela and Dittmeyer, Roland
and Rinke, Günter and Herres-Pawlis, Sonja}, year={2017}, pages={1475–1483} }'
chicago: 'Oppermann, Alexander, Larissa Laurini, Fabian Etscheidt, Katharina Hollmann,
Florian Strassl, Alexander Hoffmann, Daniela Schurr, Roland Dittmeyer, Günter
Rinke, and Sonja Herres-Pawlis. “Detection of Copper Bisguanidine NO Adducts by
UV-Vis Spectroscopy and a SuperFocus Mixer.” Chemical Engineering \& Technology
40, no. 8 (2017): 1475–83. https://doi.org/10.1002/ceat.201600691.'
ieee: A. Oppermann et al., “Detection of Copper Bisguanidine NO Adducts by
UV-vis Spectroscopy and a SuperFocus Mixer,” Chemical Engineering \& Technology,
vol. 40, no. 8, pp. 1475–1483, 2017.
mla: Oppermann, Alexander, et al. “Detection of Copper Bisguanidine NO Adducts by
UV-Vis Spectroscopy and a SuperFocus Mixer.” Chemical Engineering \& Technology,
vol. 40, no. 8, 2017, pp. 1475–83, doi:10.1002/ceat.201600691.
short: A. Oppermann, L. Laurini, F. Etscheidt, K. Hollmann, F. Strassl, A. Hoffmann,
D. Schurr, R. Dittmeyer, G. Rinke, S. Herres-Pawlis, Chemical Engineering \&
Technology 40 (2017) 1475–1483.
date_created: 2019-09-11T11:01:30Z
date_updated: 2022-01-06T06:51:30Z
doi: 10.1002/ceat.201600691
intvolume: ' 40'
issue: '8'
keyword:
- Copper guanidine complexes
- Nitric oxide
- SuperFocus mixer
language:
- iso: eng
page: 1475-1483
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemical Engineering \& Technology
status: public
title: Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus
Mixer
type: journal_article
user_id: '40778'
volume: 40
year: '2017'
...
---
_id: '13200'
author:
- first_name: Ilya
full_name: Gruzberg, Ilya
last_name: Gruzberg
- first_name: Andreas
full_name: Klümper, Andreas
last_name: Klümper
- first_name: Win
full_name: Nuding, Win
last_name: Nuding
- first_name: Ara
full_name: Sedrakyan, Ara
last_name: Sedrakyan
citation:
ama: Gruzberg I, Klümper A, Nuding W, Sedrakyan A. Geometrically Disordered Network
Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau
Transitions. Phys Rev B. 2017;95:125414. doi:10.1103/PhysRevB.95.125414
apa: Gruzberg, I., Klümper, A., Nuding, W., & Sedrakyan, A. (2017). Geometrically
Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at
Quantum Hall Plateau Transitions. Phys. Rev. B, 95, 125414. https://doi.org/10.1103/PhysRevB.95.125414
bibtex: '@article{Gruzberg_Klümper_Nuding_Sedrakyan_2017, title={Geometrically Disordered
Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall
Plateau Transitions}, volume={95}, DOI={10.1103/PhysRevB.95.125414},
journal={Phys. Rev. B}, publisher={American Physical Society}, author={Gruzberg,
Ilya and Klümper, Andreas and Nuding, Win and Sedrakyan, Ara}, year={2017}, pages={125414}
}'
chicago: 'Gruzberg, Ilya, Andreas Klümper, Win Nuding, and Ara Sedrakyan. “Geometrically
Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at
Quantum Hall Plateau Transitions.” Phys. Rev. B 95 (2017): 125414. https://doi.org/10.1103/PhysRevB.95.125414.'
ieee: I. Gruzberg, A. Klümper, W. Nuding, and A. Sedrakyan, “Geometrically Disordered
Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall
Plateau Transitions,” Phys. Rev. B, vol. 95, p. 125414, 2017.
mla: Gruzberg, Ilya, et al. “Geometrically Disordered Network Models, Quenched Quantum
Gravity, and Critical Behavior at Quantum Hall Plateau Transitions.” Phys.
Rev. B, vol. 95, American Physical Society, 2017, p. 125414, doi:10.1103/PhysRevB.95.125414.
short: I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017)
125414.
date_created: 2019-09-13T07:06:52Z
date_updated: 2022-01-06T06:51:30Z
doi: 10.1103/PhysRevB.95.125414
intvolume: ' 95'
language:
- iso: eng
page: '125414'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. B
publisher: American Physical Society
status: public
title: Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical
Behavior at Quantum Hall Plateau Transitions
type: journal_article
user_id: '40778'
volume: 95
year: '2017'
...
---
_id: '13238'
abstract:
- lang: eng
text: A numerically efficient yet highly accurate implementation of the crystal
orbital Hamilton population (COHP) scheme for plane-wave calculations is presented.
It is based on the projector-augmented wave (PAW) formalism in combination with
norm-conserving pseudopotentials and allows to extract chemical interactions between
atoms from band-structure calculations even for large and complex systems. The
potential of the present COHP implementation is demonstrated by an in-depth analysis
of the intensively investigated metal-insulator transition in atomic-scale indium
wires self-assembled on the Si(111) surface. Thereby bond formation between In
atoms of adjacent zigzag chains is found to be instrumental for the phase change.
© 2017 Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
last_name: Gerstmann
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf G.
full_name: Schmidt, Wolf G.
last_name: Schmidt
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal
of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4
× 1) phase transition. Journal of Computational Chemistry, 38(26),
2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition}, volume={38}, DOI={10.1002/jcc.24878},
number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas
and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282}
}'
chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient
PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4
× 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017):
2276–82. https://doi.org/10.1002/jcc.24878.'
ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282,
2017.
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational
Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry 38 (2017) 2276–2282.
date_created: 2019-09-16T12:39:15Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24878
intvolume: ' 38'
issue: '26'
keyword:
- density functional theory
- bonding
- crystal orbital Hamilton population
- indium nanowires
- phase transition
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) – (4 × 1) phase transition
type: journal_article
user_id: '71692'
volume: 38
year: '2017'
...
---
_id: '13239'
author:
- first_name: ' Sam '
full_name: 'Azadi, Sam '
last_name: Azadi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
apa: Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by
diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8),
084503. https://doi.org/10.1063/1.4976836
bibtex: '@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion
quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836},
number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and
Kühne, Thomas D.}, year={2017}, pages={084503} }'
chicago: 'Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by
Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no.
8 (2017): 084503. https://doi.org/10.1063/1.4976836.'
ieee: Sam Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503,
2017.
mla: Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion
Quantum Monte Carlo.” The Journal of Chemical Physics, vol. 146, no. 8,
2017, p. 084503, doi:10.1063/1.4976836.
short: Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
date_created: 2019-09-16T12:51:16Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1063/1.4976836
intvolume: ' 146'
issue: '8'
language:
- iso: eng
page: '084503'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_status: published
status: public
title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
type: journal_article
user_id: '71692'
volume: 146
year: '2017'
...
---
_id: '13242'
abstract:
- lang: eng
text: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction
on a recently developed potential energy surface which employs neutral network
fitting based on permutational invariant polynomials are reported. The quantum
dynamics calculations use the quantum transition state concept and the multi-layer
multi-configurational time-dependent Hartree approach and study the reaction process
in full-dimensionality for vanishing total angular momentum. A detailed comparison
with previous results obtained on other high-level potential energy surfaces is
given. The connection between the level of quantum state resolution and the sensitivity
of the results on differences in the potential energy surfaces is highlighted.
Employing a decomposition of the total reactivity into contributions of the different
vibrational states of the activated complex, it is found that differences between
the potential energy surfaces are mainly related to the umbrella motion of the
methyl group.
author:
- first_name: Roman
full_name: Ellerbrock, Roman
last_name: Ellerbrock
- first_name: Uwe
full_name: Manthe, Uwe
last_name: Manthe
citation:
ama: Ellerbrock R, Manthe U. H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities
on Different Potential Energy Surfaces. Chemical Physics. 2017;482:106-112.
doi:https://doi.org/10.1016/j.chemphys.2016.08.032
apa: Ellerbrock, R., & Manthe, U. (2017). H+CH4→H2+CH3 Initial State-Selected
Reaction Probabilities on Different Potential Energy Surfaces. Chemical Physics,
482, 106–112. https://doi.org/10.1016/j.chemphys.2016.08.032
bibtex: '@article{Ellerbrock_Manthe_2017, title={H+CH4→H2+CH3 Initial State-Selected
Reaction Probabilities on Different Potential Energy Surfaces}, volume={482},
DOI={https://doi.org/10.1016/j.chemphys.2016.08.032},
journal={Chemical Physics}, author={Ellerbrock, Roman and Manthe, Uwe}, year={2017},
pages={106–112} }'
chicago: 'Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected
Reaction Probabilities on Different Potential Energy Surfaces.” Chemical Physics
482 (2017): 106–12. https://doi.org/10.1016/j.chemphys.2016.08.032.'
ieee: R. Ellerbrock and U. Manthe, “H+CH4→H2+CH3 Initial State-Selected Reaction
Probabilities on Different Potential Energy Surfaces,” Chemical Physics,
vol. 482, pp. 106–112, 2017.
mla: Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction
Probabilities on Different Potential Energy Surfaces.” Chemical Physics,
vol. 482, 2017, pp. 106–12, doi:https://doi.org/10.1016/j.chemphys.2016.08.032.
short: R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
date_created: 2019-09-17T06:36:49Z
date_updated: 2022-01-06T06:51:31Z
doi: https://doi.org/10.1016/j.chemphys.2016.08.032
intvolume: ' 482'
language:
- iso: eng
page: 106 - 112
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemical Physics
publication_identifier:
issn:
- 0301-0104
status: public
title: H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential
Energy Surfaces
type: journal_article
user_id: '40778'
volume: 482
year: '2017'
...
---
_id: '13276'
author:
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Gabriela
full_name: Guevara-Carrion, Gabriela
last_name: Guevara-Carrion
- first_name: Tatjana
full_name: Janzen, Tatjana
last_name: Janzen
- first_name: Michael
full_name: Schappals, Michael
last_name: Schappals
- first_name: Colin W.
full_name: Glass, Colin W.
last_name: Glass
- first_name: Martin
full_name: Bernreuther, Martin
last_name: Bernreuther
- first_name: Amer
full_name: Wafai, Amer
last_name: Wafai
- first_name: Simon
full_name: Stephan, Simon
last_name: Stephan
- first_name: Maximilian
full_name: Kohns, Maximilian
last_name: Kohns
- first_name: Steffen
full_name: Reiser, Steffen
last_name: Reiser
- first_name: Stephan
full_name: Deublein, Stephan
last_name: Deublein
- first_name: Martin
full_name: Horsch, Martin
last_name: Horsch
- first_name: Hans
full_name: Hasse, Hans
last_name: Hasse
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: 'Rutkai G, Köster A, Guevara-Carrion G, et al. ms2: A Molecular Simulation
Tool for Thermodynamic Properties, Release 3.0. Computer Physics Communications.
2017;221:343-351. doi:10.1016/j.cpc.2017.07.025'
apa: 'Rutkai, G., Köster, A., Guevara-Carrion, G., Janzen, T., Schappals, M., Glass,
C. W., … Vrabec, J. (2017). ms2: A Molecular Simulation Tool for Thermodynamic
Properties, Release 3.0. Computer Physics Communications, 221, 343–351.
https://doi.org/10.1016/j.cpc.2017.07.025'
bibtex: '@article{Rutkai_Köster_Guevara-Carrion_Janzen_Schappals_Glass_Bernreuther_Wafai_Stephan_Kohns_et
al._2017, title={ms2: A Molecular Simulation Tool for Thermodynamic Properties,
Release 3.0}, volume={221}, DOI={10.1016/j.cpc.2017.07.025},
journal={Computer Physics Communications}, author={Rutkai, Gábor and Köster, Andreas
and Guevara-Carrion, Gabriela and Janzen, Tatjana and Schappals, Michael and Glass,
Colin W. and Bernreuther, Martin and Wafai, Amer and Stephan, Simon and Kohns,
Maximilian and et al.}, year={2017}, pages={343–351} }'
chicago: 'Rutkai, Gábor, Andreas Köster, Gabriela Guevara-Carrion, Tatjana Janzen,
Michael Schappals, Colin W. Glass, Martin Bernreuther, et al. “Ms2: A Molecular
Simulation Tool for Thermodynamic Properties, Release 3.0.” Computer Physics
Communications 221 (2017): 343–51. https://doi.org/10.1016/j.cpc.2017.07.025.'
ieee: 'G. Rutkai et al., “ms2: A Molecular Simulation Tool for Thermodynamic
Properties, Release 3.0,” Computer Physics Communications, vol. 221, pp.
343–351, 2017.'
mla: 'Rutkai, Gábor, et al. “Ms2: A Molecular Simulation Tool for Thermodynamic
Properties, Release 3.0.” Computer Physics Communications, vol. 221, 2017,
pp. 343–51, doi:10.1016/j.cpc.2017.07.025.'
short: G. Rutkai, A. Köster, G. Guevara-Carrion, T. Janzen, M. Schappals, C.W. Glass,
M. Bernreuther, A. Wafai, S. Stephan, M. Kohns, S. Reiser, S. Deublein, M. Horsch,
H. Hasse, J. Vrabec, Computer Physics Communications 221 (2017) 343–351.
date_created: 2019-09-18T08:50:35Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1016/j.cpc.2017.07.025
intvolume: ' 221'
language:
- iso: eng
page: 343-351
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
status: public
title: 'ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0'
type: journal_article
user_id: '40778'
volume: 221
year: '2017'
...
---
_id: '13277'
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Peter
full_name: Mausbach, Peter
last_name: Mausbach
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: Köster A, Mausbach P, Vrabec J. Premelting, Solid-Fluid Equilibria, and Thermodynamic
Properties in the High Density Region Based on the Lennard-Jones Potential. The
Journal of Chemical Physics. 2017;147(14):144502. doi:10.1063/1.4990667
apa: Köster, A., Mausbach, P., & Vrabec, J. (2017). Premelting, Solid-Fluid
Equilibria, and Thermodynamic Properties in the High Density Region Based on the
Lennard-Jones Potential. The Journal of Chemical Physics, 147(14),
144502. https://doi.org/10.1063/1.4990667
bibtex: '@article{Köster_Mausbach_Vrabec_2017, title={Premelting, Solid-Fluid Equilibria,
and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones
Potential}, volume={147}, DOI={10.1063/1.4990667},
number={14}, journal={The Journal of Chemical Physics}, author={Köster, Andreas
and Mausbach, Peter and Vrabec, Jadran}, year={2017}, pages={144502} }'
chicago: 'Köster, Andreas, Peter Mausbach, and Jadran Vrabec. “Premelting, Solid-Fluid
Equilibria, and Thermodynamic Properties in the High Density Region Based on the
Lennard-Jones Potential.” The Journal of Chemical Physics 147, no. 14 (2017):
144502. https://doi.org/10.1063/1.4990667.'
ieee: A. Köster, P. Mausbach, and J. Vrabec, “Premelting, Solid-Fluid Equilibria,
and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones
Potential,” The Journal of Chemical Physics, vol. 147, no. 14, p. 144502,
2017.
mla: Köster, Andreas, et al. “Premelting, Solid-Fluid Equilibria, and Thermodynamic
Properties in the High Density Region Based on the Lennard-Jones Potential.” The
Journal of Chemical Physics, vol. 147, no. 14, 2017, p. 144502, doi:10.1063/1.4990667.
short: A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017)
144502.
date_created: 2019-09-18T08:53:00Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1063/1.4990667
intvolume: ' 147'
issue: '14'
language:
- iso: eng
page: '144502'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
status: public
title: Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High
Density Region Based on the Lennard-Jones Potential
type: journal_article
user_id: '40778'
volume: 147
year: '2017'
...
---
_id: '13278'
author:
- first_name: Robin
full_name: Fingerhut, Robin
last_name: Fingerhut
- first_name: Wei-Lin
full_name: Chen, Wei-Lin
last_name: Chen
- first_name: Andre
full_name: Schedemann, Andre
last_name: Schedemann
- first_name: Wilfried
full_name: Cordes, Wilfried
last_name: Cordes
- first_name: Jürgen
full_name: Rarey, Jürgen
last_name: Rarey
- first_name: Chieh-Ming
full_name: Hsieh, Chieh-Ming
last_name: Hsieh
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Shiang-Tai
full_name: Lin, Shiang-Tai
last_name: Lin
citation:
ama: Fingerhut R, Chen W-L, Schedemann A, et al. Comprehensive Assessment of COSMO-SAC
Models for Predictions of Fluid-Phase Equilibria. Industrial & Engineering
Chemistry Research. 2017;56(35):9868-9884. doi:10.1021/acs.iecr.7b01360
apa: Fingerhut, R., Chen, W.-L., Schedemann, A., Cordes, W., Rarey, J., Hsieh, C.-M.,
… Lin, S.-T. (2017). Comprehensive Assessment of COSMO-SAC Models for Predictions
of Fluid-Phase Equilibria. Industrial & Engineering Chemistry Research,
56(35), 9868–9884. https://doi.org/10.1021/acs.iecr.7b01360
bibtex: '@article{Fingerhut_Chen_Schedemann_Cordes_Rarey_Hsieh_Vrabec_Lin_2017,
title={Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase
Equilibria}, volume={56}, DOI={10.1021/acs.iecr.7b01360},
number={35}, journal={Industrial & Engineering Chemistry Research}, author={Fingerhut,
Robin and Chen, Wei-Lin and Schedemann, Andre and Cordes, Wilfried and Rarey,
Jürgen and Hsieh, Chieh-Ming and Vrabec, Jadran and Lin, Shiang-Tai}, year={2017},
pages={9868–9884} }'
chicago: 'Fingerhut, Robin, Wei-Lin Chen, Andre Schedemann, Wilfried Cordes, Jürgen
Rarey, Chieh-Ming Hsieh, Jadran Vrabec, and Shiang-Tai Lin. “Comprehensive Assessment
of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria.” Industrial
& Engineering Chemistry Research 56, no. 35 (2017): 9868–84. https://doi.org/10.1021/acs.iecr.7b01360.'
ieee: R. Fingerhut et al., “Comprehensive Assessment of COSMO-SAC Models
for Predictions of Fluid-Phase Equilibria,” Industrial & Engineering Chemistry
Research, vol. 56, no. 35, pp. 9868–9884, 2017.
mla: Fingerhut, Robin, et al. “Comprehensive Assessment of COSMO-SAC Models for
Predictions of Fluid-Phase Equilibria.” Industrial & Engineering Chemistry
Research, vol. 56, no. 35, 2017, pp. 9868–84, doi:10.1021/acs.iecr.7b01360.
short: R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh,
J. Vrabec, S.-T. Lin, Industrial & Engineering Chemistry Research 56 (2017)
9868–9884.
date_created: 2019-09-18T08:55:15Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1021/acs.iecr.7b01360
intvolume: ' 56'
issue: '35'
language:
- iso: eng
page: 9868-9884
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Industrial & Engineering Chemistry Research
status: public
title: Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase
Equilibria
type: journal_article
user_id: '40778'
volume: 56
year: '2017'
...
---
_id: '13279'
author:
- first_name: Michael
full_name: Schappals, Michael
last_name: Schappals
- first_name: Andreas
full_name: Mecklenfeld, Andreas
last_name: Mecklenfeld
- first_name: Leif
full_name: Kröger, Leif
last_name: Kröger
- first_name: Vitalie
full_name: Botan, Vitalie
last_name: Botan
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Simon
full_name: Stephan, Simon
last_name: Stephan
- first_name: Edder J.
full_name: García, Edder J.
last_name: García
- first_name: Gabor
full_name: Rutkai, Gabor
last_name: Rutkai
- first_name: Gabriele
full_name: Raabe, Gabriele
last_name: Raabe
- first_name: Peter
full_name: Klein, Peter
last_name: Klein
- first_name: Kai
full_name: Leonhard, Kai
last_name: Leonhard
- first_name: Colin W.
full_name: Glass, Colin W.
last_name: Glass
- first_name: Johannes
full_name: Lenhard, Johannes
last_name: Lenhard
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Hans
full_name: Hasse, Hans
last_name: Hasse
citation:
ama: 'Schappals M, Mecklenfeld A, Kröger L, et al. Round Robin Study: Molecular
Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.
Journal of Chemical Theory and Computation. 2017;13(9):4270-4280. doi:10.1021/acs.jctc.7b00489'
apa: 'Schappals, M., Mecklenfeld, A., Kröger, L., Botan, V., Köster, A., Stephan,
S., … Hasse, H. (2017). Round Robin Study: Molecular Simulation of Thermodynamic
Properties from Models with Internal Degrees of Freedom. Journal of Chemical
Theory and Computation, 13(9), 4270–4280. https://doi.org/10.1021/acs.jctc.7b00489'
bibtex: '@article{Schappals_Mecklenfeld_Kröger_Botan_Köster_Stephan_García_Rutkai_Raabe_Klein_et
al._2017, title={Round Robin Study: Molecular Simulation of Thermodynamic Properties
from Models with Internal Degrees of Freedom}, volume={13}, DOI={10.1021/acs.jctc.7b00489},
number={9}, journal={Journal of Chemical Theory and Computation}, author={Schappals,
Michael and Mecklenfeld, Andreas and Kröger, Leif and Botan, Vitalie and Köster,
Andreas and Stephan, Simon and García, Edder J. and Rutkai, Gabor and Raabe, Gabriele
and Klein, Peter and et al.}, year={2017}, pages={4270–4280} }'
chicago: 'Schappals, Michael, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas
Köster, Simon Stephan, Edder J. García, et al. “Round Robin Study: Molecular Simulation
of Thermodynamic Properties from Models with Internal Degrees of Freedom.” Journal
of Chemical Theory and Computation 13, no. 9 (2017): 4270–80. https://doi.org/10.1021/acs.jctc.7b00489.'
ieee: 'M. Schappals et al., “Round Robin Study: Molecular Simulation of Thermodynamic
Properties from Models with Internal Degrees of Freedom,” Journal of Chemical
Theory and Computation, vol. 13, no. 9, pp. 4270–4280, 2017.'
mla: 'Schappals, Michael, et al. “Round Robin Study: Molecular Simulation of Thermodynamic
Properties from Models with Internal Degrees of Freedom.” Journal of Chemical
Theory and Computation, vol. 13, no. 9, 2017, pp. 4270–80, doi:10.1021/acs.jctc.7b00489.'
short: M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan,
E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard,
J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.
date_created: 2019-09-18T08:56:52Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1021/acs.jctc.7b00489
intvolume: ' 13'
issue: '9'
language:
- iso: eng
page: 4270-4280
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Chemical Theory and Computation
status: public
title: 'Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models
with Internal Degrees of Freedom'
type: journal_article
user_id: '40778'
volume: 13
year: '2017'
...
---
_id: '13280'
author:
- first_name: Y. Mauricio
full_name: Muñoz-Muñoz, Y. Mauricio
last_name: Muñoz-Muñoz
- first_name: Chieh-Ming
full_name: Hsieh, Chieh-Ming
last_name: Hsieh
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: Muñoz-Muñoz YM, Hsieh C-M, Vrabec J. Understanding the Differing Fluid Phase
Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. The
Journal of Physical Chemistry B. 2017;121(21):5374-5384. doi:10.1021/acs.jpcb.7b02494
apa: Muñoz-Muñoz, Y. M., Hsieh, C.-M., & Vrabec, J. (2017). Understanding the
Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated
or Aminated Forms. The Journal of Physical Chemistry B, 121(21),
5374–5384. https://doi.org/10.1021/acs.jpcb.7b02494
bibtex: '@article{Muñoz-Muñoz_Hsieh_Vrabec_2017, title={Understanding the Differing
Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated
Forms}, volume={121}, DOI={10.1021/acs.jpcb.7b02494},
number={21}, journal={The Journal of Physical Chemistry B}, author={Muñoz-Muñoz,
Y. Mauricio and Hsieh, Chieh-Ming and Vrabec, Jadran}, year={2017}, pages={5374–5384}
}'
chicago: 'Muñoz-Muñoz, Y. Mauricio, Chieh-Ming Hsieh, and Jadran Vrabec. “Understanding
the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated
or Aminated Forms.” The Journal of Physical Chemistry B 121, no. 21 (2017):
5374–84. https://doi.org/10.1021/acs.jpcb.7b02494.'
ieee: Y. M. Muñoz-Muñoz, C.-M. Hsieh, and J. Vrabec, “Understanding the Differing
Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated
Forms,” The Journal of Physical Chemistry B, vol. 121, no. 21, pp. 5374–5384,
2017.
mla: Muñoz-Muñoz, Y. Mauricio, et al. “Understanding the Differing Fluid Phase Behavior
of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms.” The Journal
of Physical Chemistry B, vol. 121, no. 21, 2017, pp. 5374–84, doi:10.1021/acs.jpcb.7b02494.
short: Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry
B 121 (2017) 5374–5384.
date_created: 2019-09-18T08:58:15Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1021/acs.jpcb.7b02494
intvolume: ' 121'
issue: '21'
language:
- iso: eng
page: 5374-5384
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
status: public
title: Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and
Their Hydroxylated or Aminated Forms
type: journal_article
user_id: '40778'
volume: 121
year: '2017'
...
---
_id: '13281'
author:
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Monika
full_name: Thol, Monika
last_name: Thol
- first_name: Roland
full_name: Span, Roland
last_name: Span
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
citation:
ama: Rutkai G, Thol M, Span R, Vrabec J. How Well Does the Lennard-Jones Potential
Represent the Thermodynamic Properties of Noble Gases? Molecular Physics.
2017;115(9-12):1104-1121. doi:10.1080/00268976.2016.1246760
apa: Rutkai, G., Thol, M., Span, R., & Vrabec, J. (2017). How Well Does the
Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?
Molecular Physics, 115(9–12), 1104–1121. https://doi.org/10.1080/00268976.2016.1246760
bibtex: '@article{Rutkai_Thol_Span_Vrabec_2017, title={How Well Does the Lennard-Jones
Potential Represent the Thermodynamic Properties of Noble Gases?}, volume={115},
DOI={10.1080/00268976.2016.1246760},
number={9–12}, journal={Molecular Physics}, publisher={Taylor & Francis},
author={Rutkai, Gábor and Thol, Monika and Span, Roland and Vrabec, Jadran}, year={2017},
pages={1104–1121} }'
chicago: 'Rutkai, Gábor, Monika Thol, Roland Span, and Jadran Vrabec. “How Well
Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble
Gases?” Molecular Physics 115, no. 9–12 (2017): 1104–21. https://doi.org/10.1080/00268976.2016.1246760.'
ieee: G. Rutkai, M. Thol, R. Span, and J. Vrabec, “How Well Does the Lennard-Jones
Potential Represent the Thermodynamic Properties of Noble Gases?,” Molecular
Physics, vol. 115, no. 9–12, pp. 1104–1121, 2017.
mla: Rutkai, Gábor, et al. “How Well Does the Lennard-Jones Potential Represent
the Thermodynamic Properties of Noble Gases?” Molecular Physics, vol. 115,
no. 9–12, Taylor & Francis, 2017, pp. 1104–21, doi:10.1080/00268976.2016.1246760.
short: G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
date_created: 2019-09-18T09:00:07Z
date_updated: 2022-01-06T06:51:31Z
doi: 10.1080/00268976.2016.1246760
intvolume: ' 115'
issue: 9-12
language:
- iso: eng
page: 1104-1121
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Physics
publisher: Taylor & Francis
status: public
title: How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties
of Noble Gases?
type: journal_article
user_id: '40778'
volume: 115
year: '2017'
...
---
_id: '13290'
author:
- first_name: N.
full_name: Bouldi, N.
last_name: Bouldi
- first_name: N. J.
full_name: Vollmers, N. J.
last_name: Vollmers
- first_name: C. G.
full_name: Delpy-Laplanche, C. G.
last_name: Delpy-Laplanche
- first_name: Y.
full_name: Joly, Y.
last_name: Joly
- first_name: A.
full_name: Juhin, A.
last_name: Juhin
- first_name: Ph.
full_name: Sainctavit, Ph.
last_name: Sainctavit
- first_name: Ch.
full_name: Brouder, Ch.
last_name: Brouder
- first_name: M.
full_name: Calandra, M.
last_name: Calandra
- first_name: L.
full_name: Paulatto, L.
last_name: Paulatto
- first_name: F.
full_name: Mauri, F.
last_name: Mauri
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
citation:
ama: 'Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural
Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.
Physical Review B. 2017;96(8):085123. doi:10.1103/physrevb.96.085123'
apa: 'Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A.,
Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism
from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review
B, 96(8), 085123. https://doi.org/10.1103/physrevb.96.085123'
bibtex: '@article{Bouldi_Vollmers_Delpy-Laplanche_Joly_Juhin_Sainctavit_Brouder_Calandra_Paulatto_Mauri_et
al._2017, title={X-Ray Magnetic and Natural Circular Dichroism from First Principles:
Calculation of K- and L1-Edge Spectra}, volume={96}, DOI={10.1103/physrevb.96.085123},
number={8}, journal={Physical Review B}, publisher={American Physical Society},
author={Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y.
and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto,
L. and Mauri, F. and et al.}, year={2017}, pages={085123} }'
chicago: 'Bouldi, N., N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin,
Ph. Sainctavit, Ch. Brouder, et al. “X-Ray Magnetic and Natural Circular Dichroism
from First Principles: Calculation of K- and L1-Edge Spectra.” Physical Review
B 96, no. 8 (2017): 085123. https://doi.org/10.1103/physrevb.96.085123.'
ieee: 'N. Bouldi et al., “X-Ray Magnetic and Natural Circular Dichroism from
First Principles: Calculation of K- and L1-Edge Spectra,” Physical Review B,
vol. 96, no. 8, p. 085123, 2017.'
mla: 'Bouldi, N., et al. “X-Ray Magnetic and Natural Circular Dichroism from First
Principles: Calculation of K- and L1-Edge Spectra.” Physical Review B,
vol. 96, no. 8, American Physical Society, 2017, p. 085123, doi:10.1103/physrevb.96.085123.'
short: N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit,
C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review
B 96 (2017) 085123.
date_created: 2019-09-19T07:09:38Z
date_updated: 2022-01-06T06:51:32Z
doi: 10.1103/physrevb.96.085123
intvolume: ' 96'
issue: '8'
language:
- iso: eng
page: '085123'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_status: published
publisher: American Physical Society
status: public
title: 'X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation
of K- and L1-Edge Spectra'
type: journal_article
user_id: '40778'
volume: 96
year: '2017'
...
---
_id: '10020'
author:
- first_name: M.
full_name: Landmann, M.
last_name: Landmann
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor
heterostructures: Composition dependence and type-I–type-II transition of natural
band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical
Review B. 2017. doi:10.1103/physrevb.95.155310'
apa: 'Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites.
Physical Review B. https://doi.org/10.1103/physrevb.95.155310'
bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites},
DOI={10.1103/physrevb.95.155310},
journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf
Gero}, year={2017} }'
chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments
in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition
of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.”
Physical Review B, 2017. https://doi.org/10.1103/physrevb.95.155310.'
ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,”
Physical Review B, 2017.'
mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures:
Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in
Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B,
2017, doi:10.1103/physrevb.95.155310.'
short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
date_created: 2019-05-29T07:40:31Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1103/physrevb.95.155310
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: 'Understanding band alignments in semiconductor heterostructures: Composition
dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13334'
article_number: 101020P
author:
- first_name: Reinold
full_name: Podzimski, Reinold
last_name: Podzimski
- first_name: Huynh Thanh
full_name: Duc, Huynh Thanh
last_name: Duc
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: 'Podzimski R, Duc HT, Meier T. A microscopic approach to ultrafast near band
gap photocurrents in bulk semiconductors. In: Betz M, Elezzabi AY, eds. Ultrafast
Phenomena and Nanophotonics XXI. Vol 10102. SPIE Proceedings. SPIE; 2017.
doi:10.1117/12.2250299'
apa: Podzimski, R., Duc, H. T., & Meier, T. (2017). A microscopic approach to
ultrafast near band gap photocurrents in bulk semiconductors. In M. Betz &
A. Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXI (No. 101020P;
Vol. 10102). SPIE. https://doi.org/10.1117/12.2250299
bibtex: '@inproceedings{Podzimski_Duc_Meier_2017, series={SPIE Proceedings}, title={A
microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors},
volume={10102}, DOI={10.1117/12.2250299},
number={101020P}, booktitle={Ultrafast Phenomena and Nanophotonics XXI}, publisher={SPIE},
author={Podzimski, Reinold and Duc, Huynh Thanh and Meier, Torsten}, editor={Betz,
Markus and Elezzabi, Abdulhakem Y.}, year={2017}, collection={SPIE Proceedings}
}'
chicago: Podzimski, Reinold, Huynh Thanh Duc, and Torsten Meier. “A Microscopic
Approach to Ultrafast near Band Gap Photocurrents in Bulk Semiconductors.” In
Ultrafast Phenomena and Nanophotonics XXI, edited by Markus Betz and Abdulhakem
Y. Elezzabi, Vol. 10102. SPIE Proceedings. SPIE, 2017. https://doi.org/10.1117/12.2250299.
ieee: 'R. Podzimski, H. T. Duc, and T. Meier, “A microscopic approach to ultrafast
near band gap photocurrents in bulk semiconductors,” in Ultrafast Phenomena
and Nanophotonics XXI, 2017, vol. 10102, doi: 10.1117/12.2250299.'
mla: Podzimski, Reinold, et al. “A Microscopic Approach to Ultrafast near Band Gap
Photocurrents in Bulk Semiconductors.” Ultrafast Phenomena and Nanophotonics
XXI, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 10102, 101020P,
SPIE, 2017, doi:10.1117/12.2250299.
short: 'R. Podzimski, H.T. Duc, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast
Phenomena and Nanophotonics XXI, SPIE, 2017.'
date_created: 2019-09-19T13:06:30Z
date_updated: 2023-04-16T21:01:30Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
doi: 10.1117/12.2250299
editor:
- first_name: Markus
full_name: Betz, Markus
last_name: Betz
- first_name: Abdulhakem Y.
full_name: Elezzabi, Abdulhakem Y.
last_name: Elezzabi
intvolume: ' 10102'
language:
- iso: eng
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: Ultrafast Phenomena and Nanophotonics XXI
publication_status: published
publisher: SPIE
series_title: SPIE Proceedings
status: public
title: A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors
type: conference
user_id: '49063'
volume: 10102
year: '2017'
...
---
_id: '13288'
article_number: '3194'
author:
- first_name: R.
full_name: Driben, R.
last_name: Driben
- first_name: V. V.
full_name: Konotop, V. V.
last_name: Konotop
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: A. V.
full_name: Yulin, A. V.
last_name: Yulin
citation:
ama: Driben R, Konotop VV, Meier T, Yulin AV. Bloch oscillations sustained by nonlinearity.
Scientific Reports. 2017;7(1). doi:10.1038/s41598-017-03400-w
apa: Driben, R., Konotop, V. V., Meier, T., & Yulin, A. V. (2017). Bloch oscillations
sustained by nonlinearity. Scientific Reports, 7(1), Article 3194.
https://doi.org/10.1038/s41598-017-03400-w
bibtex: '@article{Driben_Konotop_Meier_Yulin_2017, title={Bloch oscillations sustained
by nonlinearity}, volume={7}, DOI={10.1038/s41598-017-03400-w},
number={13194}, journal={Scientific Reports}, author={Driben, R. and Konotop,
V. V. and Meier, Torsten and Yulin, A. V.}, year={2017} }'
chicago: Driben, R., V. V. Konotop, Torsten Meier, and A. V. Yulin. “Bloch Oscillations
Sustained by Nonlinearity.” Scientific Reports 7, no. 1 (2017). https://doi.org/10.1038/s41598-017-03400-w.
ieee: 'R. Driben, V. V. Konotop, T. Meier, and A. V. Yulin, “Bloch oscillations
sustained by nonlinearity,” Scientific Reports, vol. 7, no. 1, Art. no.
3194, 2017, doi: 10.1038/s41598-017-03400-w.'
mla: Driben, R., et al. “Bloch Oscillations Sustained by Nonlinearity.” Scientific
Reports, vol. 7, no. 1, 3194, 2017, doi:10.1038/s41598-017-03400-w.
short: R. Driben, V.V. Konotop, T. Meier, A.V. Yulin, Scientific Reports 7 (2017).
date_created: 2019-09-18T14:38:04Z
date_updated: 2023-04-16T21:01:03Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
- _id: '429'
doi: 10.1038/s41598-017-03400-w
intvolume: ' 7'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '56'
name: TRR 142 - Project Area C
- _id: '72'
name: TRR 142 - Subproject C2
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
status: public
title: Bloch oscillations sustained by nonlinearity
type: journal_article
user_id: '49063'
volume: 7
year: '2017'
...
---
_id: '16317'
author:
- first_name: Peter
full_name: Zimmer, Peter
last_name: Zimmer
- first_name: Lukas
full_name: Burkhardt, Lukas
id: '54038'
last_name: Burkhardt
orcid: 0000-0003-0747-9811
- first_name: Aleksej
full_name: Friedrich, Aleksej
last_name: Friedrich
- first_name: Jakob
full_name: Steube, Jakob
id: '40342'
last_name: Steube
orcid: 0000-0003-3178-4429
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Rahel
full_name: Schepper, Rahel
last_name: Schepper
- first_name: Patrick
full_name: Müller, Patrick
id: '54037'
last_name: Müller
orcid: 0000-0003-1103-4073
- first_name: Ulrich
full_name: Flörke, Ulrich
last_name: Flörke
- first_name: Marina
full_name: Huber, Marina
last_name: Huber
- first_name: Stefan
full_name: Lochbrunner, Stefan
last_name: Lochbrunner
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
citation:
ama: 'Zimmer P, Burkhardt L, Friedrich A, et al. The Connection between NHC Ligand
Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental
Study. Inorganic Chemistry. Published online 2017:360-373. doi:10.1021/acs.inorgchem.7b02624'
apa: 'Zimmer, P., Burkhardt, L., Friedrich, A., Steube, J., Neuba, A., Schepper,
R., Müller, P., Flörke, U., Huber, M., Lochbrunner, S., & Bauer, M. (2017).
The Connection between NHC Ligand Count and Photophysical Properties in Fe(II)
Photosensitizers: An Experimental Study. Inorganic Chemistry, 360–373.
https://doi.org/10.1021/acs.inorgchem.7b02624'
bibtex: '@article{Zimmer_Burkhardt_Friedrich_Steube_Neuba_Schepper_Müller_Flörke_Huber_Lochbrunner_et
al._2017, title={The Connection between NHC Ligand Count and Photophysical Properties
in Fe(II) Photosensitizers: An Experimental Study}, DOI={10.1021/acs.inorgchem.7b02624},
journal={Inorganic Chemistry}, author={Zimmer, Peter and Burkhardt, Lukas and
Friedrich, Aleksej and Steube, Jakob and Neuba, Adam and Schepper, Rahel and Müller,
Patrick and Flörke, Ulrich and Huber, Marina and Lochbrunner, Stefan and et al.},
year={2017}, pages={360–373} }'
chicago: 'Zimmer, Peter, Lukas Burkhardt, Aleksej Friedrich, Jakob Steube, Adam
Neuba, Rahel Schepper, Patrick Müller, et al. “The Connection between NHC Ligand
Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental
Study.” Inorganic Chemistry, 2017, 360–73. https://doi.org/10.1021/acs.inorgchem.7b02624.'
ieee: 'P. Zimmer et al., “The Connection between NHC Ligand Count and Photophysical
Properties in Fe(II) Photosensitizers: An Experimental Study,” Inorganic Chemistry,
pp. 360–373, 2017, doi: 10.1021/acs.inorgchem.7b02624.'
mla: 'Zimmer, Peter, et al. “The Connection between NHC Ligand Count and Photophysical
Properties in Fe(II) Photosensitizers: An Experimental Study.” Inorganic Chemistry,
2017, pp. 360–73, doi:10.1021/acs.inorgchem.7b02624.'
short: P. Zimmer, L. Burkhardt, A. Friedrich, J. Steube, A. Neuba, R. Schepper,
P. Müller, U. Flörke, M. Huber, S. Lochbrunner, M. Bauer, Inorganic Chemistry
(2017) 360–373.
date_created: 2020-03-23T10:40:15Z
date_updated: 2023-08-09T12:52:44Z
department:
- _id: '43'
- _id: '35'
- _id: '306'
doi: 10.1021/acs.inorgchem.7b02624
language:
- iso: eng
page: 360-373
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Inorganic Chemistry
publication_identifier:
issn:
- 0020-1669
- 1520-510X
publication_status: published
status: public
title: 'The Connection between NHC Ligand Count and Photophysical Properties in Fe(II)
Photosensitizers: An Experimental Study'
type: journal_article
user_id: '48467'
year: '2017'
...
---
_id: '18'
abstract:
- lang: eng
text: "Branch and bound (B&B) algorithms structure the search space as a tree and
eliminate infeasible solutions early by pruning subtrees that cannot lead to a
valid or optimal solution. Custom hardware designs significantly accelerate the
execution of these algorithms. In this article, we demonstrate a high-performance
B&B implementation on FPGAs. First, we identify general elements of B&B algorithms
and describe their implementation as a finite state machine. Then, we introduce
workers that autonomously cooperate using work stealing to allow parallel execution
and full utilization of the target FPGA. Finally, we explore advantages of instance-specific
designs that target a specific problem instance to improve performance.\r\n\r\nWe
evaluate our concepts by applying them to a branch and bound problem, the reconstruction
of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that
our work stealing approach is scalable with the available resources and provides
speedups proportional to the number of workers. Instance-specific designs allow
us to achieve an overall speedup of 47 × compared to the fastest implementation
of AES key reconstruction so far. Finally, we demonstrate how instance-specific
designs can be generated just-in-time such that the provided speedups outweigh
the additional time required for design synthesis."
author:
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Robert
full_name: Mittendorf, Robert
last_name: Mittendorf
- first_name: Thomas
full_name: Löcke, Thomas
last_name: Löcke
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Riebler H, Lass M, Mittendorf R, Löcke T, Plessl C. Efficient Branch and Bound
on FPGAs Using Work Stealing and Instance-Specific Designs. ACM Transactions
on Reconfigurable Technology and Systems (TRETS). 2017;10(3):24:1-24:23. doi:10.1145/3053687
apa: Riebler, H., Lass, M., Mittendorf, R., Löcke, T., & Plessl, C. (2017).
Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific
Designs. ACM Transactions on Reconfigurable Technology and Systems (TRETS),
10(3), 24:1-24:23. https://doi.org/10.1145/3053687
bibtex: '@article{Riebler_Lass_Mittendorf_Löcke_Plessl_2017, title={Efficient Branch
and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}, volume={10},
DOI={10.1145/3053687}, number={3},
journal={ACM Transactions on Reconfigurable Technology and Systems (TRETS)}, publisher={Association
for Computing Machinery (ACM)}, author={Riebler, Heinrich and Lass, Michael and
Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}, year={2017}, pages={24:1-24:23}
}'
chicago: 'Riebler, Heinrich, Michael Lass, Robert Mittendorf, Thomas Löcke, and
Christian Plessl. “Efficient Branch and Bound on FPGAs Using Work Stealing and
Instance-Specific Designs.” ACM Transactions on Reconfigurable Technology and
Systems (TRETS) 10, no. 3 (2017): 24:1-24:23. https://doi.org/10.1145/3053687.'
ieee: 'H. Riebler, M. Lass, R. Mittendorf, T. Löcke, and C. Plessl, “Efficient Branch
and Bound on FPGAs Using Work Stealing and Instance-Specific Designs,” ACM
Transactions on Reconfigurable Technology and Systems (TRETS), vol. 10, no.
3, p. 24:1-24:23, 2017, doi: 10.1145/3053687.'
mla: Riebler, Heinrich, et al. “Efficient Branch and Bound on FPGAs Using Work Stealing
and Instance-Specific Designs.” ACM Transactions on Reconfigurable Technology
and Systems (TRETS), vol. 10, no. 3, Association for Computing Machinery (ACM),
2017, p. 24:1-24:23, doi:10.1145/3053687.
short: H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions
on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.
date_created: 2017-07-25T14:17:32Z
date_updated: 2023-09-26T13:23:58Z
ddc:
- '000'
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3053687
file:
- access_level: closed
content_type: application/pdf
creator: ups
date_created: 2018-11-02T16:04:14Z
date_updated: 2018-11-02T16:04:14Z
file_id: '5322'
file_name: a24-riebler.pdf
file_size: 2131617
relation: main_file
success: 1
file_date_updated: 2018-11-02T16:04:14Z
has_accepted_license: '1'
intvolume: ' 10'
issue: '3'
keyword:
- coldboot
language:
- iso: eng
page: 24:1-24:23
project:
- _id: '1'
grant_number: '160364472'
name: SFB 901
- _id: '4'
name: SFB 901 - Project Area C
- _id: '14'
grant_number: '160364472'
name: SFB 901 - Subproject C2
- _id: '34'
grant_number: '610996'
name: Self-Adaptive Virtualisation-Aware High-Performance/Low-Energy Heterogeneous
System Architectures
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACM Transactions on Reconfigurable Technology and Systems (TRETS)
publication_identifier:
issn:
- 1936-7406
publication_status: published
publisher: Association for Computing Machinery (ACM)
quality_controlled: '1'
status: public
title: Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific
Designs
type: journal_article
user_id: '15278'
volume: 10
year: '2017'
...
---
_id: '1592'
abstract:
- lang: eng
text: Compared to classical HDL designs, generating FPGA with high-level synthesis
from an OpenCL specification promises easier exploration of different design alternatives
and, through ready-to-use infrastructure and common abstractions for host and
memory interfaces, easier portability between different FPGA families. In this
work, we evaluate the extent of this promise. To this end, we present a parameterized
FDTD implementation for photonic microcavity simulations. Our design can trade-off
different forms of parallelism and works for two independent OpenCL-based FPGA
design flows. Hence, we can target FPGAs from different vendors and different
FPGA families. We describe how we used pre-processor macros to achieve this flexibility
and to work around different shortcomings of the current tools. Choosing the right
design configurations, we are able to present two extremely competitive solutions
for very different FPGA targets, reaching up to 172 GFLOPS sustained performance.
With the portability and flexibility demonstrated, code developers not only avoid
vendor lock-in, but can even make best use of real trade-offs between different
architectures.
author:
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Kenter T, Förstner J, Plessl C. Flexible FPGA design for FDTD using OpenCL.
In: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL).
IEEE; 2017. doi:10.23919/FPL.2017.8056844'
apa: Kenter, T., Förstner, J., & Plessl, C. (2017). Flexible FPGA design for
FDTD using OpenCL. Proc. Int. Conf. on Field Programmable Logic and Applications
(FPL). https://doi.org/10.23919/FPL.2017.8056844
bibtex: '@inproceedings{Kenter_Förstner_Plessl_2017, title={Flexible FPGA design
for FDTD using OpenCL}, DOI={10.23919/FPL.2017.8056844},
booktitle={Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)},
publisher={IEEE}, author={Kenter, Tobias and Förstner, Jens and Plessl, Christian},
year={2017} }'
chicago: Kenter, Tobias, Jens Förstner, and Christian Plessl. “Flexible FPGA Design
for FDTD Using OpenCL.” In Proc. Int. Conf. on Field Programmable Logic and
Applications (FPL). IEEE, 2017. https://doi.org/10.23919/FPL.2017.8056844.
ieee: 'T. Kenter, J. Förstner, and C. Plessl, “Flexible FPGA design for FDTD using
OpenCL,” 2017, doi: 10.23919/FPL.2017.8056844.'
mla: Kenter, Tobias, et al. “Flexible FPGA Design for FDTD Using OpenCL.” Proc.
Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017,
doi:10.23919/FPL.2017.8056844.
short: 'T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable
Logic and Applications (FPL), IEEE, 2017.'
date_created: 2018-03-22T11:10:23Z
date_updated: 2023-09-26T13:24:38Z
ddc:
- '000'
department:
- _id: '27'
- _id: '518'
- _id: '61'
doi: 10.23919/FPL.2017.8056844
file:
- access_level: closed
content_type: application/pdf
creator: ups
date_created: 2018-11-02T15:02:28Z
date_updated: 2018-11-02T15:02:28Z
file_id: '5291'
file_name: 08056844.pdf
file_size: 230235
relation: main_file
success: 1
file_date_updated: 2018-11-02T15:02:28Z
has_accepted_license: '1'
keyword:
- tet_topic_hpc
language:
- iso: eng
project:
- _id: '1'
grant_number: '160364472'
name: SFB 901
- _id: '4'
name: SFB 901 - Project Area C
- _id: '14'
grant_number: '160364472'
name: SFB 901 - Subproject C2
- _id: '33'
grant_number: 01|H16005A
name: HighPerMeshes
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)
publisher: IEEE
quality_controlled: '1'
status: public
title: Flexible FPGA design for FDTD using OpenCL
type: conference
user_id: '15278'
year: '2017'
...
---
_id: '10023'
abstract:
- lang: eng
text: We perform a comprehensive theoretical study of the structural and electronic
properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic,
monoclinic, and rhombohedral phase, based on density-functional theory. The influence
of different parametrizations of the exchange-correlation functional on the investigated
properties is analyzed in detail, and the results are compared to available experimental
data. We argue that the PBEsol and AM05 generalized gradient approximations as
well as the RTPSS meta-generalized gradient approximation yield consistently accurate
structural data for both the external and internal degrees of freedom and are
overall superior to the local-density approximation or other conventional generalized
gradient approximations for the structural characterization of KNbO3. Band-structure
calculations using a HSE-type hybrid functional further indicate significant near
degeneracies of band-edge states in all phases which are expected to be relevant
for the optical response of the material.
article_number: '3981317'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nicola
full_name: Argiolas, Nicola
last_name: Argiolas
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering, 2017, Article 3981317.
https://doi.org/10.1155/2017/3981317
bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017,
title={Consistent atomic geometries and electronic structure of five phases of
potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317},
number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi},
author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola
and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }'
chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna,
Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic
Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”
Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
ieee: 'F. Schmidt et al., “Consistent atomic geometries and electronic structure
of five phases of potassium niobate from density-functional theory,” Advances
in Materials Science and Engineering, vol. 2017, Art. no. 3981317, 2017, doi:
10.1155/2017/3981317.'
mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances
in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A.
Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
date_created: 2019-05-29T07:48:32Z
date_updated: 2025-12-05T09:58:11Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1155/2017/3981317
external_id:
isi:
- '000394873300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:27:19Z
date_updated: 2020-08-30T14:37:31Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '18538'
file_name: 3981317.pdf
file_size: 985948
relation: main_file
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
file_date_updated: 2020-08-30T14:37:31Z
has_accepted_license: '1'
intvolume: ' 2017'
isi: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advances in Materials Science and Engineering
publication_identifier:
eissn:
- 1687-8442
issn:
- 1687-8434
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
type: journal_article
user_id: '16199'
volume: 2017
year: '2017'
...