---
_id: '15942'
author:
- first_name: Corin
full_name: Reuter, Corin
last_name: Reuter
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: Reuter C, Tröster T. Crashworthiness and numerical simulation of hybrid aluminium-CFRP
tubes under axial impact. Thin-Walled Structures. 2017;117:1-9. doi:10.1016/j.tws.2017.03.034
apa: Reuter, C., & Tröster, T. (2017). Crashworthiness and numerical simulation
of hybrid aluminium-CFRP tubes under axial impact. Thin-Walled Structures,
117, 1–9. https://doi.org/10.1016/j.tws.2017.03.034
bibtex: '@article{Reuter_Tröster_2017, title={Crashworthiness and numerical simulation
of hybrid aluminium-CFRP tubes under axial impact}, volume={117}, DOI={10.1016/j.tws.2017.03.034},
journal={Thin-Walled Structures}, author={Reuter, Corin and Tröster, Thomas},
year={2017}, pages={1–9} }'
chicago: 'Reuter, Corin, and Thomas Tröster. “Crashworthiness and Numerical Simulation
of Hybrid Aluminium-CFRP Tubes under Axial Impact.” Thin-Walled Structures
117 (2017): 1–9. https://doi.org/10.1016/j.tws.2017.03.034.'
ieee: C. Reuter and T. Tröster, “Crashworthiness and numerical simulation of hybrid
aluminium-CFRP tubes under axial impact,” Thin-Walled Structures, vol.
117, pp. 1–9, 2017.
mla: Reuter, Corin, and Thomas Tröster. “Crashworthiness and Numerical Simulation
of Hybrid Aluminium-CFRP Tubes under Axial Impact.” Thin-Walled Structures,
vol. 117, 2017, pp. 1–9, doi:10.1016/j.tws.2017.03.034.
short: C. Reuter, T. Tröster, Thin-Walled Structures 117 (2017) 1–9.
date_created: 2020-02-20T13:33:08Z
date_updated: 2022-01-06T06:52:41Z
department:
- _id: '9'
- _id: '321'
- _id: '149'
doi: 10.1016/j.tws.2017.03.034
intvolume: ' 117'
language:
- iso: eng
page: 1-9
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Thin-Walled Structures
publication_identifier:
issn:
- 0263-8231
publication_status: published
status: public
title: Crashworthiness and numerical simulation of hybrid aluminium-CFRP tubes under
axial impact
type: journal_article
user_id: '72008'
volume: 117
year: '2017'
...
---
_id: '15944'
author:
- first_name: Jan André
full_name: Striewe, Jan André
id: '29413'
last_name: Striewe
- first_name: Corin
full_name: Reuter, Corin
last_name: Reuter
- first_name: Kim-Henning
full_name: Sauerland, Kim-Henning
last_name: Sauerland
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: Striewe JA, Reuter C, Sauerland K-H, Tröster T. Manufacturing and crashworthiness
of fabric-reinforced thermoplastic composites. Thin-Walled Structures.
2017:501-508. doi:10.1016/j.tws.2017.11.011
apa: Striewe, J. A., Reuter, C., Sauerland, K.-H., & Tröster, T. (2017). Manufacturing
and crashworthiness of fabric-reinforced thermoplastic composites. Thin-Walled
Structures, 501–508. https://doi.org/10.1016/j.tws.2017.11.011
bibtex: '@article{Striewe_Reuter_Sauerland_Tröster_2017, title={Manufacturing and
crashworthiness of fabric-reinforced thermoplastic composites}, DOI={10.1016/j.tws.2017.11.011},
journal={Thin-Walled Structures}, author={Striewe, Jan André and Reuter, Corin
and Sauerland, Kim-Henning and Tröster, Thomas}, year={2017}, pages={501–508}
}'
chicago: Striewe, Jan André, Corin Reuter, Kim-Henning Sauerland, and Thomas Tröster.
“Manufacturing and Crashworthiness of Fabric-Reinforced Thermoplastic Composites.”
Thin-Walled Structures, 2017, 501–8. https://doi.org/10.1016/j.tws.2017.11.011.
ieee: J. A. Striewe, C. Reuter, K.-H. Sauerland, and T. Tröster, “Manufacturing
and crashworthiness of fabric-reinforced thermoplastic composites,” Thin-Walled
Structures, pp. 501–508, 2017.
mla: Striewe, Jan André, et al. “Manufacturing and Crashworthiness of Fabric-Reinforced
Thermoplastic Composites.” Thin-Walled Structures, 2017, pp. 501–08, doi:10.1016/j.tws.2017.11.011.
short: J.A. Striewe, C. Reuter, K.-H. Sauerland, T. Tröster, Thin-Walled Structures
(2017) 501–508.
date_created: 2020-02-20T14:00:29Z
date_updated: 2022-01-06T06:52:41Z
department:
- _id: '9'
- _id: '321'
- _id: '149'
doi: 10.1016/j.tws.2017.11.011
language:
- iso: eng
page: 501-508
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Thin-Walled Structures
publication_identifier:
issn:
- 0263-8231
publication_status: published
status: public
title: Manufacturing and crashworthiness of fabric-reinforced thermoplastic composites
type: journal_article
user_id: '29413'
year: '2017'
...
---
_id: '16332'
author:
- first_name: Kai
full_name: Stührenberg, Kai
last_name: Stührenberg
citation:
ama: Stührenberg K. Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen.;
2017. doi:10.17619/UNIPB/1-253
apa: Stührenberg, K. (2017). Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen.
https://doi.org/10.17619/UNIPB/1-253
bibtex: '@book{Stührenberg_2017, title={Phenanthroline-basierte Kupferkomplexe für
Wasserspaltungsanwendungen}, DOI={10.17619/UNIPB/1-253},
author={Stührenberg, Kai}, year={2017} }'
chicago: Stührenberg, Kai. Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen,
2017. https://doi.org/10.17619/UNIPB/1-253.
ieee: K. Stührenberg, Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen.
2017.
mla: Stührenberg, Kai. Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen.
2017, doi:10.17619/UNIPB/1-253.
short: K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen,
2017.
date_created: 2020-03-23T13:11:06Z
date_updated: 2022-01-06T06:52:49Z
department:
- _id: '35'
- _id: '306'
doi: 10.17619/UNIPB/1-253
language:
- iso: eng
main_file_link:
- url: http://digital.ub.uni-paderborn.de/hs/content/titleinfo/2688564
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
supervisor:
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
title: Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen
type: dissertation
user_id: '54038'
year: '2017'
...
---
_id: '13156'
abstract:
- lang: eng
text: Liner carriers change their network on a regular basis, and they are therefore
interested in a practical evaluation of the impact these changes have on the cargo
flows in their networks. Despite great advancements in the practical applicability
of network evaluators in recent years, vessel deployment continues to be considered
as an input into the problem, rather than a decision. In this paper, we propose
an extension of a state-of-the-art mixed integer programming model for the LSCAP
that incorporates the optimization of vessel count and vessel classes for each
service. We perform a computational analysis on liner shipping networks of different
sizes and compare our optimized results to fixed deployment scenarios. By integrating
fleet deployment decisions into the cargo allocation problem, liner carriers can
increase the profitability of their networks by at least 2.8 to 16.9{\%} and greatly
enhance their decision making.
author:
- first_name: Daniel
full_name: Müller, Daniel
last_name: Müller
- first_name: Stefan
full_name: Guericke, Stefan
last_name: Guericke
- first_name: Kevin
full_name: Tierney, Kevin
last_name: Tierney
citation:
ama: 'Müller D, Guericke S, Tierney K. Integrating Fleet Deployment into the Liner
Shipping Cargo Allocation Problem. In: Bektac T, Coniglio S, Martinez-Sykora A,
Voß S, eds. Computational Logistics. Cham: Springer International Publishing;
2017:306-320.'
apa: 'Müller, D., Guericke, S., & Tierney, K. (2017). Integrating Fleet Deployment
into the Liner Shipping Cargo Allocation Problem. In T. Bektac, S. Coniglio, A.
Martinez-Sykora, & S. Voß (Eds.), Computational Logistics (pp. 306–320).
Cham: Springer International Publishing.'
bibtex: '@inproceedings{Müller_Guericke_Tierney_2017, place={Cham}, title={Integrating
Fleet Deployment into the Liner Shipping Cargo Allocation Problem}, booktitle={Computational
Logistics}, publisher={Springer International Publishing}, author={Müller, Daniel
and Guericke, Stefan and Tierney, Kevin}, editor={Bektac, Tolga and Coniglio,
Stefano and Martinez-Sykora, Antonio and Voß, StefanEditors}, year={2017}, pages={306–320}
}'
chicago: 'Müller, Daniel, Stefan Guericke, and Kevin Tierney. “Integrating Fleet
Deployment into the Liner Shipping Cargo Allocation Problem.” In Computational
Logistics, edited by Tolga Bektac, Stefano Coniglio, Antonio Martinez-Sykora,
and Stefan Voß, 306–20. Cham: Springer International Publishing, 2017.'
ieee: D. Müller, S. Guericke, and K. Tierney, “Integrating Fleet Deployment into
the Liner Shipping Cargo Allocation Problem,” in Computational Logistics,
2017, pp. 306–320.
mla: Müller, Daniel, et al. “Integrating Fleet Deployment into the Liner Shipping
Cargo Allocation Problem.” Computational Logistics, edited by Tolga Bektac
et al., Springer International Publishing, 2017, pp. 306–20.
short: 'D. Müller, S. Guericke, K. Tierney, in: T. Bektac, S. Coniglio, A. Martinez-Sykora,
S. Voß (Eds.), Computational Logistics, Springer International Publishing, Cham,
2017, pp. 306–320.'
date_created: 2019-09-09T09:30:08Z
date_updated: 2022-01-06T06:51:29Z
editor:
- first_name: Tolga
full_name: Bektac, Tolga
last_name: Bektac
- first_name: Stefano
full_name: Coniglio, Stefano
last_name: Coniglio
- first_name: Antonio
full_name: Martinez-Sykora, Antonio
last_name: Martinez-Sykora
- first_name: Stefan
full_name: Voß, Stefan
last_name: Voß
language:
- iso: eng
page: 306-320
place: Cham
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Computational Logistics
publication_identifier:
isbn:
- 978-3-319-68496-3
publisher: Springer International Publishing
status: public
title: Integrating Fleet Deployment into the Liner Shipping Cargo Allocation Problem
type: conference
user_id: '40778'
year: '2017'
...
---
_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'
...