---
_id: '47997'
abstract:
- lang: eng
text: The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising
material group for applications in quantum and nonlinear optics. The fabrication
of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric
domain structures, requires a profound understanding of the material properties
and crystal structure. In this regard, Raman spectroscopy offers the possibility
to study and visualize domain structures, strain, defects, and the local stoichiometry,
which are all factors impacting device performance. However, the accurate interpretation
of Raman spectra and their changes with respect to extrinsic and intrinsic defects
requires a thorough assignment of the Raman modes to their respective crystal
features, which to date is only partly conducted based on phenomenological modelling.
To address this issue, we calculated the phonon spectra of potassium titanyl phosphate
and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenate (KTiOAsO4) based on density functional theory and compared them
with experimental data. Overall, this allows us to assign various spectral features
to eigenmodes of lattice substructures with improved detail compared to previous
assignments. Nevertheless, the analysis also shows that not all features of the
spectra can unambigiously be explained yet. A possible explanation might be that
defects or long range fields not included in the modeling play a crucial rule
for the resulting Raman spectrum. In conclusion, this work provides an improved
foundation into the vibrational properties in the KTiOPO4 material family.
article_number: '1423'
author:
- first_name: Sergej
full_name: Neufeld, Sergej
last_name: Neufeld
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Lukas M.
full_name: Eng, Lukas M.
last_name: Eng
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
citation:
ama: Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium
Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
apa: Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn,
C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties
of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10),
Article 1423. https://doi.org/10.3390/cryst13101423
bibtex: '@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023,
title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family},
volume={13}, DOI={10.3390/cryst13101423},
number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej
and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard
and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing,
Michael}, year={2023} }'
chicago: Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard
Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing.
“Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals
13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
ieee: 'S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl
Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023,
doi: 10.3390/cryst13101423.'
mla: Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate
Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
short: S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn,
L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).
date_created: 2023-10-11T09:10:53Z
date_updated: 2023-10-11T09:15:58Z
department:
- _id: '169'
doi: 10.3390/cryst13101423
funded_apc: '1'
intvolume: ' 13'
issue: '10'
keyword:
- Inorganic Chemistry
- Condensed Matter Physics
- General Materials Science
- General Chemical Engineering
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.3390/cryst13101423
oa: '1'
project:
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
von Lithiumniobat (B07*)'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '266'
grant_number: PROFILNRW-2020-067
name: 'PhoQC: PhoQC: Photonisches Quantencomputing'
publication: Crystals
publication_identifier:
issn:
- 2073-4352
publication_status: published
publisher: MDPI AG
quality_controlled: '1'
status: public
title: Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
type: journal_article
user_id: '22501'
volume: 13
year: '2023'
...
---
_id: '48588'
abstract:
- lang: eng
text: Bacterial colonization and biofilm formation on abiotic surfaces are
initiated by the adhesion of peptides and proteins. Understanding the adhesion
of such peptides and proteins at a molecular level thus represents an important
step toward controlling and suppressing biofilm formation on technological and
medical materials. This study investigates the molecular adhesion of a pilus‐derived
peptide that facilitates biofilm formation of Pseudomonas aeruginosa, a multidrug‐resistant
opportunistic pathogen frequently encountered in healthcare settings. Single‐molecule
force spectroscopy (SMFS) was performed on chemically etched ZnO surfaces to gather
insights about peptide adsorption force and its kinetics. Metal‐free click chemistry
for the fabrication of peptide‐terminated SMFS cantilevers was performed on amine‐terminated
gold cantilevers and verified by X‐ray photoelectron spectroscopy (XPS) and polarization‐modulated
infrared reflection absorption spectroscopy (PM‐IRRAS). Atomic force microscopy
(AFM) and XPS analyses reveal stable topographies and surface chemistries of the
substrates that are not affected by SMFS. Rupture events described by the worm‐like
chain model (WLC) up to 600 pN were detected for the non‐polar ZnO(11‐20) surfaces.
The dissociation barrier energy at zero force ΔG(0), the transition state distance
xb and bound‐unbound dissociation rate at zero force koff(0) for the single crystalline
substrate indicate that coordination and hydrogen bonds dominate the peptide/surface
interaction.
author:
- first_name: Tim
full_name: Prüßner, Tim
last_name: Prüßner
- first_name: Dennis
full_name: Meinderink, Dennis
id: '32378'
last_name: Meinderink
orcid: 0000-0002-2755-6514
- first_name: Siqi
full_name: Zhu, Siqi
last_name: Zhu
- first_name: Alejandro G.
full_name: Orive, Alejandro G.
last_name: Orive
- first_name: Charlotte
full_name: Kielar, Charlotte
last_name: Kielar
- first_name: Marten
full_name: Huck, Marten
last_name: Huck
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Adrian
full_name: Keller, Adrian
id: '48864'
last_name: Keller
orcid: 0000-0001-7139-3110
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: Prüßner T, Meinderink D, Zhu S, et al. Molecular Adhesion of a Pilus‐derived
Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO
Surfaces. Chemistry – A European Journal. Published online 2023. doi:10.1002/chem.202302464
apa: Prüßner, T., Meinderink, D., Zhu, S., Orive, A. G., Kielar, C., Huck, M., Steinrück,
H.-G., Keller, A., & Grundmeier, G. (2023). Molecular Adhesion of a Pilus‐derived
Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO
Surfaces. Chemistry – A European Journal. https://doi.org/10.1002/chem.202302464
bibtex: '@article{Prüßner_Meinderink_Zhu_Orive_Kielar_Huck_Steinrück_Keller_Grundmeier_2023,
title={Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa
Biofilm Formation on non‐polar ZnO Surfaces}, DOI={10.1002/chem.202302464},
journal={Chemistry – A European Journal}, publisher={Wiley}, author={Prüßner,
Tim and Meinderink, Dennis and Zhu, Siqi and Orive, Alejandro G. and Kielar, Charlotte
and Huck, Marten and Steinrück, Hans-Georg and Keller, Adrian and Grundmeier,
Guido}, year={2023} }'
chicago: Prüßner, Tim, Dennis Meinderink, Siqi Zhu, Alejandro G. Orive, Charlotte
Kielar, Marten Huck, Hans-Georg Steinrück, Adrian Keller, and Guido Grundmeier.
“Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas Aeruginosa
Biofilm Formation on Non‐polar ZnO Surfaces.” Chemistry – A European Journal,
2023. https://doi.org/10.1002/chem.202302464.
ieee: 'T. Prüßner et al., “Molecular Adhesion of a Pilus‐derived Peptide
Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces,”
Chemistry – A European Journal, 2023, doi: 10.1002/chem.202302464.'
mla: Prüßner, Tim, et al. “Molecular Adhesion of a Pilus‐derived Peptide Involved
in Pseudomonas Aeruginosa Biofilm Formation on Non‐polar ZnO Surfaces.” Chemistry
– A European Journal, Wiley, 2023, doi:10.1002/chem.202302464.
short: T. Prüßner, D. Meinderink, S. Zhu, A.G. Orive, C. Kielar, M. Huck, H.-G.
Steinrück, A. Keller, G. Grundmeier, Chemistry – A European Journal (2023).
date_created: 2023-11-02T09:23:41Z
date_updated: 2023-11-02T09:26:00Z
department:
- _id: '302'
- _id: '633'
doi: 10.1002/chem.202302464
keyword:
- General Chemistry
- Catalysis
- Organic Chemistry
language:
- iso: eng
publication: Chemistry – A European Journal
publication_identifier:
issn:
- 0947-6539
- 1521-3765
publication_status: published
publisher: Wiley
status: public
title: Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa
Biofilm Formation on non‐polar ZnO Surfaces
type: journal_article
user_id: '48864'
year: '2023'
...
---
_id: '48639'
abstract:
- lang: eng
text: The seven parallel dissociative ionization channels of benzonitrile yield
highly stable fragment ions with commensurate abundance, underlining the potential
role of the benzonitrile cation as hub species in the interstellar medium.
article_type: original
author:
- first_name: Jerry
full_name: Kamer, Jerry
last_name: Kamer
- first_name: Domenik
full_name: Schleier, Domenik
id: '98339'
last_name: Schleier
- first_name: Merel
full_name: Donker, Merel
last_name: Donker
- first_name: Patrick
full_name: Hemberger, Patrick
last_name: Hemberger
- first_name: Andras
full_name: Bodi, Andras
last_name: Bodi
- first_name: Jordy
full_name: Bouwman, Jordy
last_name: Bouwman
citation:
ama: Kamer J, Schleier D, Donker M, Hemberger P, Bodi A, Bouwman J. Threshold photoelectron
spectroscopy and dissociative photoionization of benzonitrile. Physical Chemistry
Chemical Physics. 2023;25(42):29070-29079. doi:10.1039/d3cp03977c
apa: Kamer, J., Schleier, D., Donker, M., Hemberger, P., Bodi, A., & Bouwman,
J. (2023). Threshold photoelectron spectroscopy and dissociative photoionization
of benzonitrile. Physical Chemistry Chemical Physics, 25(42), 29070–29079.
https://doi.org/10.1039/d3cp03977c
bibtex: '@article{Kamer_Schleier_Donker_Hemberger_Bodi_Bouwman_2023, title={Threshold
photoelectron spectroscopy and dissociative photoionization of benzonitrile},
volume={25}, DOI={10.1039/d3cp03977c},
number={42}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society
of Chemistry (RSC)}, author={Kamer, Jerry and Schleier, Domenik and Donker, Merel
and Hemberger, Patrick and Bodi, Andras and Bouwman, Jordy}, year={2023}, pages={29070–29079}
}'
chicago: 'Kamer, Jerry, Domenik Schleier, Merel Donker, Patrick Hemberger, Andras
Bodi, and Jordy Bouwman. “Threshold Photoelectron Spectroscopy and Dissociative
Photoionization of Benzonitrile.” Physical Chemistry Chemical Physics 25,
no. 42 (2023): 29070–79. https://doi.org/10.1039/d3cp03977c.'
ieee: 'J. Kamer, D. Schleier, M. Donker, P. Hemberger, A. Bodi, and J. Bouwman,
“Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile,”
Physical Chemistry Chemical Physics, vol. 25, no. 42, pp. 29070–29079,
2023, doi: 10.1039/d3cp03977c.'
mla: Kamer, Jerry, et al. “Threshold Photoelectron Spectroscopy and Dissociative
Photoionization of Benzonitrile.” Physical Chemistry Chemical Physics,
vol. 25, no. 42, Royal Society of Chemistry (RSC), 2023, pp. 29070–79, doi:10.1039/d3cp03977c.
short: J. Kamer, D. Schleier, M. Donker, P. Hemberger, A. Bodi, J. Bouwman, Physical
Chemistry Chemical Physics 25 (2023) 29070–29079.
date_created: 2023-11-07T07:24:53Z
date_updated: 2023-11-13T08:00:52Z
department:
- _id: '728'
doi: 10.1039/d3cp03977c
intvolume: ' 25'
issue: '42'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
page: 29070-29079
publication: Physical Chemistry Chemical Physics
publication_identifier:
issn:
- 1463-9076
- 1463-9084
publication_status: published
publisher: Royal Society of Chemistry (RSC)
quality_controlled: '1'
status: public
title: Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile
type: journal_article
user_id: '98339'
volume: 25
year: '2023'
...
---
_id: '49107'
abstract:
- lang: eng
text: The effect of plaque deposition (atherosclerosis) on blood flow behaviour
is investigated via computational fluid dynamics and structural mechanics simulations.
To mitigate the narrowing of coronary artery atherosclerosis (stenosis), the computational
modelling of auxetic and non-auxetic stents was performed in this study to minimise
or even avoid these deposition agents in the future. Computational modelling was
performed in unrestricted (open) conditions and restricted (in an artery) conditions.
Finally, stent designs were produced by additive manufacturing, and mechanical
testing of the stents was undertaken. Auxetic stent 1 and auxetic stent 2 exhibit
very little foreshortening and radial recoil in unrestricted deployment conditions
compared to non-auxetic stent 3. However, stent 2 shows structural instability
(strut failure) during unrestricted deployment conditions. For the restricted
deployment condition, stent 1 shows a higher radial recoil compared to stent 3.
In the tensile test simulations, short elongation for stent 1 due to strut failure
is demonstrated, whereas no structural instability is noticed for stent 2 and
stent 3 until 0.5 (mm/mm) strain. The as-built samples show a significant thickening
of the struts of the stents resulting in short elongations during tensile testing
compared to the simulations (stent 2 and stent 3). A modelling framework for the
stent deployment system that enables the selection of appropriate stent designs
before in vivo testing is required. This leads to the acceleration of the development
process and a reduction in time, resulting in less material wastage. The modelling
framework shall be useful for doctors designing patient-specific stents.
article_number: '1592'
author:
- first_name: Sudipta
full_name: Pramanik, Sudipta
last_name: Pramanik
- first_name: Dennis
full_name: Milaege, Dennis
last_name: Milaege
- first_name: Maxwell
full_name: Hein, Maxwell
id: '52771'
last_name: Hein
orcid: 0000-0002-3732-2236
- first_name: Kay-Peter
full_name: Hoyer, Kay-Peter
id: '48411'
last_name: Hoyer
- first_name: Mirko
full_name: Schaper, Mirko
id: '43720'
last_name: Schaper
citation:
ama: 'Pramanik S, Milaege D, Hein M, Hoyer K-P, Schaper M. Additive Manufacturing
and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents:
A Combined Experimental and Computational Modelling Approach. Crystals.
2023;13(11). doi:10.3390/cryst13111592'
apa: 'Pramanik, S., Milaege, D., Hein, M., Hoyer, K.-P., & Schaper, M. (2023).
Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn
Biomedical Stents: A Combined Experimental and Computational Modelling Approach.
Crystals, 13(11), Article 1592. https://doi.org/10.3390/cryst13111592'
bibtex: '@article{Pramanik_Milaege_Hein_Hoyer_Schaper_2023, title={Additive Manufacturing
and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents:
A Combined Experimental and Computational Modelling Approach}, volume={13}, DOI={10.3390/cryst13111592}, number={111592},
journal={Crystals}, publisher={MDPI AG}, author={Pramanik, Sudipta and Milaege,
Dennis and Hein, Maxwell and Hoyer, Kay-Peter and Schaper, Mirko}, year={2023}
}'
chicago: 'Pramanik, Sudipta, Dennis Milaege, Maxwell Hein, Kay-Peter Hoyer, and
Mirko Schaper. “Additive Manufacturing and Mechanical Properties of Auxetic and
Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational
Modelling Approach.” Crystals 13, no. 11 (2023). https://doi.org/10.3390/cryst13111592.'
ieee: 'S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, and M. Schaper, “Additive
Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn
Biomedical Stents: A Combined Experimental and Computational Modelling Approach,”
Crystals, vol. 13, no. 11, Art. no. 1592, 2023, doi: 10.3390/cryst13111592.'
mla: 'Pramanik, Sudipta, et al. “Additive Manufacturing and Mechanical Properties
of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental
and Computational Modelling Approach.” Crystals, vol. 13, no. 11, 1592,
MDPI AG, 2023, doi:10.3390/cryst13111592.'
short: S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, M. Schaper, Crystals 13 (2023).
date_created: 2023-11-21T15:29:49Z
date_updated: 2023-11-21T15:30:57Z
department:
- _id: '9'
- _id: '158'
doi: 10.3390/cryst13111592
intvolume: ' 13'
issue: '11'
keyword:
- Inorganic Chemistry
- Condensed Matter Physics
- General Materials Science
- General Chemical Engineering
language:
- iso: eng
publication: Crystals
publication_identifier:
issn:
- 2073-4352
publication_status: published
publisher: MDPI AG
quality_controlled: '1'
status: public
title: 'Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic
Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling
Approach'
type: journal_article
user_id: '48411'
volume: 13
year: '2023'
...
---
_id: '49356'
author:
- first_name: Stephanie L.
full_name: Moffitt, Stephanie L.
last_name: Moffitt
- first_name: Chuntian
full_name: Cao, Chuntian
last_name: Cao
- first_name: Maikel F. A. M.
full_name: Van Hest, Maikel F. A. M.
last_name: Van Hest
- first_name: Laura T.
full_name: Schelhas, Laura T.
last_name: Schelhas
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Michael F.
full_name: Toney, Michael F.
last_name: Toney
citation:
ama: Moffitt SL, Cao C, Van Hest MFAM, Schelhas LT, Steinrück H-G, Toney MF. Heterogeneous
Structural Evolution of In–Zn–O Thin Films during Annealing. The Journal of
Physical Chemistry C. 2023;127(47):23099–23108. doi:10.1021/acs.jpcc.3c06410
apa: Moffitt, S. L., Cao, C., Van Hest, M. F. A. M., Schelhas, L. T., Steinrück,
H.-G., & Toney, M. F. (2023). Heterogeneous Structural Evolution of In–Zn–O
Thin Films during Annealing. The Journal of Physical Chemistry C, 127(47),
23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410
bibtex: '@article{Moffitt_Cao_Van Hest_Schelhas_Steinrück_Toney_2023, title={Heterogeneous
Structural Evolution of In–Zn–O Thin Films during Annealing}, volume={127}, DOI={10.1021/acs.jpcc.3c06410},
number={47}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Moffitt, Stephanie L. and Cao, Chuntian and Van
Hest, Maikel F. A. M. and Schelhas, Laura T. and Steinrück, Hans-Georg and Toney,
Michael F.}, year={2023}, pages={23099–23108} }'
chicago: 'Moffitt, Stephanie L., Chuntian Cao, Maikel F. A. M. Van Hest, Laura T.
Schelhas, Hans-Georg Steinrück, and Michael F. Toney. “Heterogeneous Structural
Evolution of In–Zn–O Thin Films during Annealing.” The Journal of Physical
Chemistry C 127, no. 47 (2023): 23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410.'
ieee: 'S. L. Moffitt, C. Cao, M. F. A. M. Van Hest, L. T. Schelhas, H.-G. Steinrück,
and M. F. Toney, “Heterogeneous Structural Evolution of In–Zn–O Thin Films during
Annealing,” The Journal of Physical Chemistry C, vol. 127, no. 47, pp.
23099–23108, 2023, doi: 10.1021/acs.jpcc.3c06410.'
mla: Moffitt, Stephanie L., et al. “Heterogeneous Structural Evolution of In–Zn–O
Thin Films during Annealing.” The Journal of Physical Chemistry C, vol.
127, no. 47, American Chemical Society (ACS), 2023, pp. 23099–23108, doi:10.1021/acs.jpcc.3c06410.
short: S.L. Moffitt, C. Cao, M.F.A.M. Van Hest, L.T. Schelhas, H.-G. Steinrück,
M.F. Toney, The Journal of Physical Chemistry C 127 (2023) 23099–23108.
date_created: 2023-11-30T10:08:46Z
date_updated: 2023-11-30T10:09:26Z
department:
- _id: '633'
doi: 10.1021/acs.jpcc.3c06410
intvolume: ' 127'
issue: '47'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 23099–23108
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing
type: journal_article
user_id: '84268'
volume: 127
year: '2023'
...
---
_id: '43440'
author:
- first_name: Bingru
full_name: Zhang, Bingru
last_name: Zhang
- first_name: Linh
full_name: Nguyen, Linh
last_name: Nguyen
- first_name: Kevin
full_name: Martens, Kevin
last_name: Martens
- first_name: Amelie
full_name: Heuer-Jungemann, Amelie
last_name: Heuer-Jungemann
- first_name: Julian
full_name: Philipp, Julian
last_name: Philipp
- first_name: Susanne
full_name: Kempter, Susanne
last_name: Kempter
- first_name: Joachim O.
full_name: Rädler, Joachim O.
last_name: Rädler
- first_name: Tim
full_name: Liedl, Tim
last_name: Liedl
- first_name: Heinz-Siegfried
full_name: Kitzerow, Heinz-Siegfried
id: '254'
last_name: Kitzerow
citation:
ama: Zhang B, Nguyen L, Martens K, et al. Luminescent DNA-origami nano-rods dispersed
in a lyotropic chromonic liquid crystal. Liquid Crystals. 2023;50(7-10):1243-1251.
doi:10.1080/02678292.2023.2188494
apa: Zhang, B., Nguyen, L., Martens, K., Heuer-Jungemann, A., Philipp, J., Kempter,
S., Rädler, J. O., Liedl, T., & Kitzerow, H.-S. (2023). Luminescent DNA-origami
nano-rods dispersed in a lyotropic chromonic liquid crystal. Liquid Crystals,
50(7–10), 1243–1251. https://doi.org/10.1080/02678292.2023.2188494
bibtex: '@article{Zhang_Nguyen_Martens_Heuer-Jungemann_Philipp_Kempter_Rädler_Liedl_Kitzerow_2023,
title={Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid
crystal}, volume={50}, DOI={10.1080/02678292.2023.2188494},
number={7–10}, journal={Liquid Crystals}, publisher={Informa UK Limited}, author={Zhang,
Bingru and Nguyen, Linh and Martens, Kevin and Heuer-Jungemann, Amelie and Philipp,
Julian and Kempter, Susanne and Rädler, Joachim O. and Liedl, Tim and Kitzerow,
Heinz-Siegfried}, year={2023}, pages={1243–1251} }'
chicago: 'Zhang, Bingru, Linh Nguyen, Kevin Martens, Amelie Heuer-Jungemann, Julian
Philipp, Susanne Kempter, Joachim O. Rädler, Tim Liedl, and Heinz-Siegfried Kitzerow.
“Luminescent DNA-Origami Nano-Rods Dispersed in a Lyotropic Chromonic Liquid Crystal.”
Liquid Crystals 50, no. 7–10 (2023): 1243–51. https://doi.org/10.1080/02678292.2023.2188494.'
ieee: 'B. Zhang et al., “Luminescent DNA-origami nano-rods dispersed in a
lyotropic chromonic liquid crystal,” Liquid Crystals, vol. 50, no. 7–10,
pp. 1243–1251, 2023, doi: 10.1080/02678292.2023.2188494.'
mla: Zhang, Bingru, et al. “Luminescent DNA-Origami Nano-Rods Dispersed in a Lyotropic
Chromonic Liquid Crystal.” Liquid Crystals, vol. 50, no. 7–10, Informa
UK Limited, 2023, pp. 1243–51, doi:10.1080/02678292.2023.2188494.
short: B. Zhang, L. Nguyen, K. Martens, A. Heuer-Jungemann, J. Philipp, S. Kempter,
J.O. Rädler, T. Liedl, H.-S. Kitzerow, Liquid Crystals 50 (2023) 1243–1251.
date_created: 2023-04-08T17:21:30Z
date_updated: 2023-12-13T15:54:31Z
department:
- _id: '313'
- _id: '230'
doi: 10.1080/02678292.2023.2188494
intvolume: ' 50'
issue: 7-10
keyword:
- Condensed Matter Physics
- General Materials Science
- General Chemistry
language:
- iso: eng
page: 1243-1251
publication: Liquid Crystals
publication_identifier:
issn:
- 0267-8292
- 1366-5855
publication_status: published
publisher: Informa UK Limited
status: public
title: Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid
crystal
type: journal_article
user_id: '254'
volume: 50
year: '2023'
...
---
_id: '49676'
abstract:
- lang: eng
text: Dynamics-induced interchain charge transfer in a polymer aggregate
in stack configuration can be understood by single-oligomer polaron energy.
author:
- first_name: Fabian
full_name: Bauch, Fabian
last_name: Bauch
- first_name: Chuan-Ding
full_name: Dong, Chuan-Ding
last_name: Dong
- first_name: Stefan
full_name: Schumacher, Stefan
last_name: Schumacher
citation:
ama: Bauch F, Dong C-D, Schumacher S. Dynamics-induced charge transfer in semiconducting
conjugated polymers. Journal of Materials Chemistry C. 2023;11(38):12992-12998.
doi:10.1039/d3tc02263c
apa: Bauch, F., Dong, C.-D., & Schumacher, S. (2023). Dynamics-induced charge
transfer in semiconducting conjugated polymers. Journal of Materials Chemistry
C, 11(38), 12992–12998. https://doi.org/10.1039/d3tc02263c
bibtex: '@article{Bauch_Dong_Schumacher_2023, title={Dynamics-induced charge transfer
in semiconducting conjugated polymers}, volume={11}, DOI={10.1039/d3tc02263c},
number={38}, journal={Journal of Materials Chemistry C}, publisher={Royal Society
of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher,
Stefan}, year={2023}, pages={12992–12998} }'
chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics-Induced
Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials
Chemistry C 11, no. 38 (2023): 12992–98. https://doi.org/10.1039/d3tc02263c.'
ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics-induced charge transfer
in semiconducting conjugated polymers,” Journal of Materials Chemistry C,
vol. 11, no. 38, pp. 12992–12998, 2023, doi: 10.1039/d3tc02263c.'
mla: Bauch, Fabian, et al. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated
Polymers.” Journal of Materials Chemistry C, vol. 11, no. 38, Royal Society
of Chemistry (RSC), 2023, pp. 12992–98, doi:10.1039/d3tc02263c.
short: F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11
(2023) 12992–12998.
date_created: 2023-12-15T11:49:36Z
date_updated: 2023-12-15T11:54:46Z
doi: 10.1039/d3tc02263c
intvolume: ' 11'
issue: '38'
keyword:
- Materials Chemistry
- General Chemistry
language:
- iso: eng
page: 12992-12998
publication: Journal of Materials Chemistry C
publication_identifier:
issn:
- 2050-7526
- 2050-7534
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Dynamics-induced charge transfer in semiconducting conjugated polymers
type: journal_article
user_id: '67188'
volume: 11
year: '2023'
...
---
_id: '50150'
abstract:
- lang: eng
text: Covalent peptidomimetic protease inhibitors have gained a lot of attention
in drug development in recent years. They are designed to covalently bind the
catalytically active amino acids through electrophilic groups called warheads.
Covalent inhibition has an advantage in terms of pharmacodynamic properties but
can also bear toxicity risks due to non-selective off-target protein binding.
Therefore, the right combination of a reactive warhead with a well-suited peptidomimetic
sequence is of great importance. Herein, the selectivities of well-known warheads
combined with peptidomimetic sequences suited for five different proteases were
investigated, highlighting the impact of both structure parts (warhead and peptidomimetic
sequence) for affinity and selectivity. Molecular docking gave insights into the
predicted binding modes of the inhibitors inside the binding pockets of the different
enzymes. Moreover, the warheads were investigated by NMR and LC-MS reactivity
assays against serine/threonine and cysteine nucleophile models, as well as by
quantum mechanics simulations.
article_number: '7226'
author:
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Mergim
full_name: Meta, Mergim
last_name: Meta
- first_name: Jan Laurenz
full_name: Meidner, Jan Laurenz
last_name: Meidner
- first_name: Marvin
full_name: Schwickert, Marvin
last_name: Schwickert
- first_name: Jessica
full_name: Meyr, Jessica
last_name: Meyr
- first_name: Kevin
full_name: Schwickert, Kevin
last_name: Schwickert
- first_name: Christian
full_name: Kersten, Christian
last_name: Kersten
- first_name: Collin
full_name: Zimmer, Collin
last_name: Zimmer
- first_name: Stefan Josef
full_name: Hammerschmidt, Stefan Josef
last_name: Hammerschmidt
- first_name: Ariane
full_name: Frey, Ariane
last_name: Frey
- first_name: Albin
full_name: Lahu, Albin
last_name: Lahu
- first_name: Sergio
full_name: de la Hoz-Rodríguez, Sergio
last_name: de la Hoz-Rodríguez
- first_name: Laura
full_name: Agost-Beltrán, Laura
last_name: Agost-Beltrán
- first_name: Santiago
full_name: Rodríguez, Santiago
last_name: Rodríguez
- first_name: Kira
full_name: Diemer, Kira
last_name: Diemer
- first_name: Wilhelm
full_name: Neumann, Wilhelm
last_name: Neumann
- first_name: Florenci V.
full_name: Gonzàlez, Florenci V.
last_name: Gonzàlez
- first_name: Bernd
full_name: Engels, Bernd
last_name: Engels
- first_name: Tanja
full_name: Schirmeister, Tanja
last_name: Schirmeister
citation:
ama: Müller P, Meta M, Meidner JL, et al. Investigation of the Compatibility between
Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity
and Selectivity Study. International Journal of Molecular Sciences. 2023;24(8).
doi:10.3390/ijms24087226
apa: Müller, P., Meta, M., Meidner, J. L., Schwickert, M., Meyr, J., Schwickert,
K., Kersten, C., Zimmer, C., Hammerschmidt, S. J., Frey, A., Lahu, A., de la Hoz-Rodríguez,
S., Agost-Beltrán, L., Rodríguez, S., Diemer, K., Neumann, W., Gonzàlez, F. V.,
Engels, B., & Schirmeister, T. (2023). Investigation of the Compatibility
between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive
Reactivity and Selectivity Study. International Journal of Molecular Sciences,
24(8), Article 7226. https://doi.org/10.3390/ijms24087226
bibtex: '@article{Müller_Meta_Meidner_Schwickert_Meyr_Schwickert_Kersten_Zimmer_Hammerschmidt_Frey_et
al._2023, title={Investigation of the Compatibility between Warheads and Peptidomimetic
Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study},
volume={24}, DOI={10.3390/ijms24087226},
number={87226}, journal={International Journal of Molecular Sciences}, publisher={MDPI
AG}, author={Müller, Patrick and Meta, Mergim and Meidner, Jan Laurenz and Schwickert,
Marvin and Meyr, Jessica and Schwickert, Kevin and Kersten, Christian and Zimmer,
Collin and Hammerschmidt, Stefan Josef and Frey, Ariane and et al.}, year={2023}
}'
chicago: Müller, Patrick, Mergim Meta, Jan Laurenz Meidner, Marvin Schwickert, Jessica
Meyr, Kevin Schwickert, Christian Kersten, et al. “Investigation of the Compatibility
between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive
Reactivity and Selectivity Study.” International Journal of Molecular Sciences
24, no. 8 (2023). https://doi.org/10.3390/ijms24087226.
ieee: 'P. Müller et al., “Investigation of the Compatibility between Warheads
and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity
and Selectivity Study,” International Journal of Molecular Sciences, vol.
24, no. 8, Art. no. 7226, 2023, doi: 10.3390/ijms24087226.'
mla: Müller, Patrick, et al. “Investigation of the Compatibility between Warheads
and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity
and Selectivity Study.” International Journal of Molecular Sciences, vol.
24, no. 8, 7226, MDPI AG, 2023, doi:10.3390/ijms24087226.
short: P. Müller, M. Meta, J.L. Meidner, M. Schwickert, J. Meyr, K. Schwickert,
C. Kersten, C. Zimmer, S.J. Hammerschmidt, A. Frey, A. Lahu, S. de la Hoz-Rodríguez,
L. Agost-Beltrán, S. Rodríguez, K. Diemer, W. Neumann, F.V. Gonzàlez, B. Engels,
T. Schirmeister, International Journal of Molecular Sciences 24 (2023).
date_created: 2024-01-04T08:24:31Z
date_updated: 2024-01-05T12:59:32Z
doi: 10.3390/ijms24087226
intvolume: ' 24'
issue: '8'
keyword:
- Inorganic Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Computer Science Applications
- Spectroscopy
- Molecular Biology
- General Medicine
- Catalysis
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: International Journal of Molecular Sciences
publication_identifier:
issn:
- 1422-0067
publication_status: published
publisher: MDPI AG
status: public
title: Investigation of the Compatibility between Warheads and Peptidomimetic Sequences
of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study
type: journal_article
user_id: '67287'
volume: 24
year: '2023'
...
---
_id: '46023'
abstract:
- lang: eng
text: This article presents the potential-dependent adsorption of two proteins,
bovine serum albumin (BSA) and lysozyme (LYZ), on Ti6Al4V alloy at pH 7.4 and
37 °C. The adsorption process was studied on an electropolished alloy under cathodic
and anodic overpotentials, compared to the open circuit potential (OCP). To analyze
the adsorption process, various complementary interface analytical techniques
were employed, including PM-IRRAS (polarization-modulation infrared reflection-absorption
spectroscopy), AFM (atomic force microscopy), XPS (X-ray photoelectron spectroscopy),
and E-QCM (electrochemical quartz crystal microbalance) measurements. The polarization
experiments were conducted within a potential range where charging of the electric
double layer dominates, and Faradaic currents can be disregarded. The findings
highlight the significant influence of the interfacial charge distribution on
the adsorption of BSA and LYZ onto the alloy surface. Furthermore, electrochemical
analysis of the protein layers formed under applied overpotentials demonstrated
improved corrosion protection properties. These studies provide valuable insights
into protein adsorption on titanium alloys under physiological conditions, characterized
by varying potentials of the passive alloy.
article_number: '5109'
author:
- first_name: Belma
full_name: Duderija, Belma
last_name: Duderija
- first_name: Alejandro
full_name: González-Orive, Alejandro
last_name: González-Orive
- first_name: Christoph
full_name: Ebbert, Christoph
last_name: Ebbert
- first_name: Vanessa
full_name: Neßlinger, Vanessa
last_name: Neßlinger
- first_name: Adrian
full_name: Keller, Adrian
last_name: Keller
- first_name: Guido
full_name: Grundmeier, Guido
last_name: Grundmeier
citation:
ama: Duderija B, González-Orive A, Ebbert C, Neßlinger V, Keller A, Grundmeier G.
Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy.
Molecules. 2023;28(13). doi:10.3390/molecules28135109
apa: Duderija, B., González-Orive, A., Ebbert, C., Neßlinger, V., Keller, A., &
Grundmeier, G. (2023). Electrode Potential-Dependent Studies of Protein Adsorption
on Ti6Al4V Alloy. Molecules, 28(13), Article 5109. https://doi.org/10.3390/molecules28135109
bibtex: '@article{Duderija_González-Orive_Ebbert_Neßlinger_Keller_Grundmeier_2023,
title={Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V
Alloy}, volume={28}, DOI={10.3390/molecules28135109},
number={135109}, journal={Molecules}, publisher={MDPI AG}, author={Duderija, Belma
and González-Orive, Alejandro and Ebbert, Christoph and Neßlinger, Vanessa and
Keller, Adrian and Grundmeier, Guido}, year={2023} }'
chicago: Duderija, Belma, Alejandro González-Orive, Christoph Ebbert, Vanessa Neßlinger,
Adrian Keller, and Guido Grundmeier. “Electrode Potential-Dependent Studies of
Protein Adsorption on Ti6Al4V Alloy.” Molecules 28, no. 13 (2023). https://doi.org/10.3390/molecules28135109.
ieee: 'B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, and G.
Grundmeier, “Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V
Alloy,” Molecules, vol. 28, no. 13, Art. no. 5109, 2023, doi: 10.3390/molecules28135109.'
mla: Duderija, Belma, et al. “Electrode Potential-Dependent Studies of Protein Adsorption
on Ti6Al4V Alloy.” Molecules, vol. 28, no. 13, 5109, MDPI AG, 2023, doi:10.3390/molecules28135109.
short: B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, G. Grundmeier,
Molecules 28 (2023).
date_created: 2023-07-12T07:55:40Z
date_updated: 2024-02-06T12:33:55Z
department:
- _id: '321'
- _id: '302'
doi: 10.3390/molecules28135109
intvolume: ' 28'
issue: '13'
keyword:
- Chemistry (miscellaneous)
- Analytical Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Molecular Medicine
- Drug Discovery
- Pharmaceutical Science
language:
- iso: eng
publication: Molecules
publication_identifier:
issn:
- 1420-3049
publication_status: published
publisher: MDPI AG
status: public
title: Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy
type: journal_article
user_id: '54863'
volume: 28
year: '2023'
...
---
_id: '51093'
abstract:
- lang: eng
text: Dynamics-induced interchain charge transfer in a polymer aggregate
in stack configuration can be understood by single-oligomer polaron energy.
author:
- first_name: Fabian
full_name: Bauch, Fabian
id: '61389'
last_name: Bauch
orcid: 0009-0008-6279-077X
- first_name: Chuan-Ding
full_name: Dong, Chuan-Ding
id: '67188'
last_name: Dong
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Bauch F, Dong C-D, Schumacher S. Dynamics-induced charge transfer in semiconducting
conjugated polymers. Journal of Materials Chemistry C. 2023;11(38):12992-12998.
doi:10.1039/d3tc02263c
apa: Bauch, F., Dong, C.-D., & Schumacher, S. (2023). Dynamics-induced charge
transfer in semiconducting conjugated polymers. Journal of Materials Chemistry
C, 11(38), 12992–12998. https://doi.org/10.1039/d3tc02263c
bibtex: '@article{Bauch_Dong_Schumacher_2023, title={Dynamics-induced charge transfer
in semiconducting conjugated polymers}, volume={11}, DOI={10.1039/d3tc02263c},
number={38}, journal={Journal of Materials Chemistry C}, publisher={Royal Society
of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher,
Stefan}, year={2023}, pages={12992–12998} }'
chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics-Induced
Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials
Chemistry C 11, no. 38 (2023): 12992–98. https://doi.org/10.1039/d3tc02263c.'
ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics-induced charge transfer
in semiconducting conjugated polymers,” Journal of Materials Chemistry C,
vol. 11, no. 38, pp. 12992–12998, 2023, doi: 10.1039/d3tc02263c.'
mla: Bauch, Fabian, et al. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated
Polymers.” Journal of Materials Chemistry C, vol. 11, no. 38, Royal Society
of Chemistry (RSC), 2023, pp. 12992–98, doi:10.1039/d3tc02263c.
short: F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11
(2023) 12992–12998.
date_created: 2024-01-31T12:07:22Z
date_updated: 2024-02-07T14:36:09Z
doi: 10.1039/d3tc02263c
intvolume: ' 11'
issue: '38'
keyword:
- Materials Chemistry
- General Chemistry
language:
- iso: eng
page: 12992-12998
publication: Journal of Materials Chemistry C
publication_identifier:
issn:
- 2050-7526
- 2050-7534
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Dynamics-induced charge transfer in semiconducting conjugated polymers
type: journal_article
user_id: '61389'
volume: 11
year: '2023'
...
---
_id: '48277'
abstract:
- lang: eng
text: AbstractCurrently, the fused deposition modeling
(FDM) process is the most common additive manufacturing technology. The principle
of the FDM process is the strand wise deposition of molten thermoplastic polymers,
by feeding a filament trough a heated nozzle. Due to the strand and layer wise
deposition the cooling of the manufactured component is not uniform. This leads
to dimensional deviations which may cause the component to be unusable for the
desired application. In this paper, a method is described which is based on the
shrinkage compensation through the adaption of every single raster line in components
manufactured with the FDM process. The shrinkage compensation is based on a model
resulting from a DOE which considers the main influencing factors on the shrinkage
behavior of raster lines in the FDM process. An in‐house developed software analyzes
the component and locally applies the shrinkage compensation with consideration
of the boundary conditions, e.g., the position of the raster line in the component
and the process parameters. Following, a validation using a simple geometry is
conducted to show the effect of the presented adaptive scaling method.
author:
- first_name: Elmar
full_name: Moritzer, Elmar
id: '20531'
last_name: Moritzer
- first_name: Felix
full_name: Hecker, Felix
id: '45537'
last_name: Hecker
citation:
ama: Moritzer E, Hecker F. Adaptive Scaling of Components in the Fused Deposition
Modeling Process. Macromolecular Symposia. 2023;411(1). doi:10.1002/masy.202200181
apa: Moritzer, E., & Hecker, F. (2023). Adaptive Scaling of Components in the
Fused Deposition Modeling Process. Macromolecular Symposia, 411(1).
https://doi.org/10.1002/masy.202200181
bibtex: '@article{Moritzer_Hecker_2023, title={Adaptive Scaling of Components in
the Fused Deposition Modeling Process}, volume={411}, DOI={10.1002/masy.202200181},
number={1}, journal={Macromolecular Symposia}, publisher={Wiley}, author={Moritzer,
Elmar and Hecker, Felix}, year={2023} }'
chicago: Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the
Fused Deposition Modeling Process.” Macromolecular Symposia 411, no. 1
(2023). https://doi.org/10.1002/masy.202200181.
ieee: 'E. Moritzer and F. Hecker, “Adaptive Scaling of Components in the Fused Deposition
Modeling Process,” Macromolecular Symposia, vol. 411, no. 1, 2023, doi:
10.1002/masy.202200181.'
mla: Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused
Deposition Modeling Process.” Macromolecular Symposia, vol. 411, no. 1,
Wiley, 2023, doi:10.1002/masy.202200181.
short: E. Moritzer, F. Hecker, Macromolecular Symposia 411 (2023).
conference:
end_date: 2022-11-26
location: Bukarest
name: POLCOM 2022
start_date: 2022-11-13
date_created: 2023-10-19T07:25:06Z
date_updated: 2024-02-23T08:36:42Z
department:
- _id: '9'
- _id: '367'
- _id: '321'
- _id: '219'
- _id: '624'
doi: 10.1002/masy.202200181
intvolume: ' 411'
issue: '1'
keyword:
- Materials Chemistry
- Polymers and Plastics
- Organic Chemistry
- Condensed Matter Physics
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1002/masy.202200181
oa: '1'
publication: Macromolecular Symposia
publication_identifier:
issn:
- 1022-1360
- 1521-3900
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Adaptive Scaling of Components in the Fused Deposition Modeling Process
type: journal_article
user_id: '45537'
volume: 411
year: '2023'
...
---
_id: '46547'
author:
- first_name: Andrea
full_name: Rogolino, Andrea
last_name: Rogolino
- first_name: José B. G.
full_name: Filho, José B. G.
last_name: Filho
- first_name: Lorena
full_name: Fritsch, Lorena
id: '44418'
last_name: Fritsch
- first_name: José D.
full_name: Ardisson, José D.
last_name: Ardisson
- first_name: Marcos A. R.
full_name: da Silva, Marcos A. R.
last_name: da Silva
- first_name: Gabriel Ali
full_name: Atta Diab, Gabriel Ali
last_name: Atta Diab
- first_name: Ingrid Fernandes
full_name: Silva, Ingrid Fernandes
last_name: Silva
- first_name: Carlos André Ferreira
full_name: Moraes, Carlos André Ferreira
last_name: Moraes
- first_name: Moacir Rossi
full_name: Forim, Moacir Rossi
last_name: Forim
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Ivo F.
full_name: Teixeira, Ivo F.
last_name: Teixeira
citation:
ama: Rogolino A, Filho JBG, Fritsch L, et al. Direct Synthesis of Acetone by Aerobic
Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.
ACS Catalysis. 2023;13(13):8662-8669. doi:10.1021/acscatal.3c02092
apa: Rogolino, A., Filho, J. B. G., Fritsch, L., Ardisson, J. D., da Silva, M. A.
R., Atta Diab, G. A., Silva, I. F., Moraes, C. A. F., Forim, M. R., Bauer, M.,
Kühne, T. D., Antonietti, M., & Teixeira, I. F. (2023). Direct Synthesis of
Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride
under Mild Conditions. ACS Catalysis, 13(13), 8662–8669. https://doi.org/10.1021/acscatal.3c02092
bibtex: '@article{Rogolino_Filho_Fritsch_Ardisson_da Silva_Atta Diab_Silva_Moraes_Forim_Bauer_et
al._2023, title={Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted
by Photoactive Iron(III) Chloride under Mild Conditions}, volume={13}, DOI={10.1021/acscatal.3c02092},
number={13}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)},
author={Rogolino, Andrea and Filho, José B. G. and Fritsch, Lorena and Ardisson,
José D. and da Silva, Marcos A. R. and Atta Diab, Gabriel Ali and Silva, Ingrid
Fernandes and Moraes, Carlos André Ferreira and Forim, Moacir Rossi and Bauer,
Matthias and et al.}, year={2023}, pages={8662–8669} }'
chicago: 'Rogolino, Andrea, José B. G. Filho, Lorena Fritsch, José D. Ardisson,
Marcos A. R. da Silva, Gabriel Ali Atta Diab, Ingrid Fernandes Silva, et al. “Direct
Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III)
Chloride under Mild Conditions.” ACS Catalysis 13, no. 13 (2023): 8662–69.
https://doi.org/10.1021/acscatal.3c02092.'
ieee: 'A. Rogolino et al., “Direct Synthesis of Acetone by Aerobic Propane
Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions,” ACS
Catalysis, vol. 13, no. 13, pp. 8662–8669, 2023, doi: 10.1021/acscatal.3c02092.'
mla: Rogolino, Andrea, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation
Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis,
vol. 13, no. 13, American Chemical Society (ACS), 2023, pp. 8662–69, doi:10.1021/acscatal.3c02092.
short: A. Rogolino, J.B.G. Filho, L. Fritsch, J.D. Ardisson, M.A.R. da Silva, G.A.
Atta Diab, I.F. Silva, C.A.F. Moraes, M.R. Forim, M. Bauer, T.D. Kühne, M. Antonietti,
I.F. Teixeira, ACS Catalysis 13 (2023) 8662–8669.
date_created: 2023-08-16T14:44:11Z
date_updated: 2024-03-07T09:34:41Z
doi: 10.1021/acscatal.3c02092
intvolume: ' 13'
issue: '13'
keyword:
- Catalysis
- General Chemistry
- pc2-ressources
- Computing Resources Provided by the Paderborn Center for Parallel Computing
language:
- iso: eng
page: 8662-8669
publication: ACS Catalysis
publication_identifier:
issn:
- 2155-5435
- 2155-5435
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive
Iron(III) Chloride under Mild Conditions
type: journal_article
user_id: '44418'
volume: 13
year: '2023'
...
---
_id: '52345'
abstract:
- lang: eng
text: Photoactive chromium(III) complexes saw a conceptual breakthrough with the
discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine),
which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered
spin-flip states. In contrast to the numerous studies on chromium(III) photophysics,
only 10 luminescent molybdenum(III) complexes have been reported so far. Here,
we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2,
X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of
the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field
splitting using magnetic susceptibility measurements and electron paramagnetic
resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions
show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower
in energy than those in comparable chromium(III) compounds. While all three complexes
show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking
at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy
reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter
than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio
multireference calculations, we break down the reasons for this disparity and
derive principles for the design of future stable photoactive molybdenum(III)
complexes.
article_type: original
author:
- first_name: Winald R.
full_name: Kitzmann, Winald R.
last_name: Kitzmann
- first_name: David
full_name: Hunger, David
last_name: Hunger
- first_name: Antti-Pekka M.
full_name: Reponen, Antti-Pekka M.
last_name: Reponen
- first_name: Christoph
full_name: Förster, Christoph
last_name: Förster
- first_name: Roland
full_name: Schoch, Roland
id: '48467'
last_name: Schoch
orcid: 0000-0003-2061-7289
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
- first_name: Sascha
full_name: Feldmann, Sascha
last_name: Feldmann
- first_name: Joris
full_name: van Slageren, Joris
last_name: van Slageren
- first_name: Katja
full_name: Heinze, Katja
last_name: Heinze
citation:
ama: Kitzmann WR, Hunger D, Reponen A-PM, et al. Electronic Structure and Excited-State
Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.
Inorganic Chemistry. 2023;62(39):15797-15808. doi:10.1021/acs.inorgchem.3c02186
apa: Kitzmann, W. R., Hunger, D., Reponen, A.-P. M., Förster, C., Schoch, R., Bauer,
M., Feldmann, S., van Slageren, J., & Heinze, K. (2023). Electronic Structure
and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to
the Molecular Ruby. Inorganic Chemistry, 62(39), 15797–15808. https://doi.org/10.1021/acs.inorgchem.3c02186
bibtex: '@article{Kitzmann_Hunger_Reponen_Förster_Schoch_Bauer_Feldmann_van Slageren_Heinze_2023,
title={Electronic Structure and Excited-State Dynamics of the NIR-II Emissive
Molybdenum(III) Analogue to the Molecular Ruby}, volume={62}, DOI={10.1021/acs.inorgchem.3c02186},
number={39}, journal={Inorganic Chemistry}, publisher={American Chemical Society
(ACS)}, author={Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka
M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann,
Sascha and van Slageren, Joris and Heinze, Katja}, year={2023}, pages={15797–15808}
}'
chicago: 'Kitzmann, Winald R., David Hunger, Antti-Pekka M. Reponen, Christoph Förster,
Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, and Katja
Heinze. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive
Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry 62,
no. 39 (2023): 15797–808. https://doi.org/10.1021/acs.inorgchem.3c02186.'
ieee: 'W. R. Kitzmann et al., “Electronic Structure and Excited-State Dynamics
of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby,” Inorganic
Chemistry, vol. 62, no. 39, pp. 15797–15808, 2023, doi: 10.1021/acs.inorgchem.3c02186.'
mla: Kitzmann, Winald R., et al. “Electronic Structure and Excited-State Dynamics
of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic
Chemistry, vol. 62, no. 39, American Chemical Society (ACS), 2023, pp. 15797–808,
doi:10.1021/acs.inorgchem.3c02186.
short: W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer,
S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808.
date_created: 2024-03-07T09:57:30Z
date_updated: 2024-03-07T10:02:58Z
department:
- _id: '306'
doi: 10.1021/acs.inorgchem.3c02186
intvolume: ' 62'
issue: '39'
keyword:
- Inorganic Chemistry
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 15797-15808
publication: Inorganic Chemistry
publication_identifier:
issn:
- 0020-1669
- 1520-510X
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III)
Analogue to the Molecular Ruby
type: journal_article
user_id: '48467'
volume: 62
year: '2023'
...
---
_id: '52542'
abstract:
- lang: eng
text: 'AbstractWe report on so‐called “hidden FLPs”
(FLP: frustrated Lewis pair) consisting of a phosphorus ylide featuring a group
13 fragment in the ortho position of a phenyl ring
scaffold to form five‐membered ring structures. Although the formation of the
Lewis acid/base adducts was observed in the solid state, most of the title compounds
readily react with carbon dioxide to provide stable insertion products. Strikingly,
0.3–3.0 mol% of the reported aluminum and gallium/carbon‐based ambiphiles catalyze
the reduction of CO2 to methanol with satisfactory high selectivity
and yields using pinacol borane as stoichiometric reduction equivalent. Comprehensive
computational studies provided valuable mechanistic insights and shed more light
on activity differences.'
author:
- first_name: Felix
full_name: Krämer, Felix
last_name: Krämer
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Israel
full_name: Fernández, Israel
last_name: Fernández
- first_name: Frank
full_name: Breher, Frank
last_name: Breher
citation:
ama: 'Krämer F, Paradies J, Fernández I, Breher F. Quo Vadis CO2 Activation:
Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based
Ambiphiles. Chemistry – A European Journal. 2023;30(5). doi:10.1002/chem.202303380'
apa: 'Krämer, F., Paradies, J., Fernández, I., & Breher, F. (2023). Quo Vadis
CO2 Activation: Catalytic Reduction of CO2 to Methanol Using
Aluminum and Gallium/Carbon‐based Ambiphiles. Chemistry – A European Journal,
30(5). https://doi.org/10.1002/chem.202303380'
bibtex: '@article{Krämer_Paradies_Fernández_Breher_2023, title={Quo Vadis CO2
Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and
Gallium/Carbon‐based Ambiphiles}, volume={30}, DOI={10.1002/chem.202303380},
number={5}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Krämer,
Felix and Paradies, Jan and Fernández, Israel and Breher, Frank}, year={2023}
}'
chicago: 'Krämer, Felix, Jan Paradies, Israel Fernández, and Frank Breher. “Quo
Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol
Using Aluminum and Gallium/Carbon‐based Ambiphiles.” Chemistry – A European
Journal 30, no. 5 (2023). https://doi.org/10.1002/chem.202303380.'
ieee: 'F. Krämer, J. Paradies, I. Fernández, and F. Breher, “Quo Vadis CO2
Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and
Gallium/Carbon‐based Ambiphiles,” Chemistry – A European Journal, vol.
30, no. 5, 2023, doi: 10.1002/chem.202303380.'
mla: 'Krämer, Felix, et al. “Quo Vadis CO2 Activation: Catalytic Reduction
of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles.”
Chemistry – A European Journal, vol. 30, no. 5, Wiley, 2023, doi:10.1002/chem.202303380.'
short: F. Krämer, J. Paradies, I. Fernández, F. Breher, Chemistry – A European Journal
30 (2023).
date_created: 2024-03-13T17:17:52Z
date_updated: 2024-03-13T17:18:17Z
department:
- _id: '2'
- _id: '389'
doi: 10.1002/chem.202303380
intvolume: ' 30'
issue: '5'
keyword:
- General Chemistry
- Catalysis
- Organic Chemistry
language:
- iso: eng
publication: Chemistry – A European Journal
publication_identifier:
issn:
- 0947-6539
- 1521-3765
publication_status: published
publisher: Wiley
status: public
title: 'Quo Vadis CO2 Activation: Catalytic Reduction of CO2
to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles'
type: journal_article
user_id: '53339'
volume: 30
year: '2023'
...
---
_id: '52802'
abstract:
- lang: eng
text: AbstractCurrently, the fused deposition modeling
(FDM) process is the most common additive manufacturing technology. The principle
of the FDM process is the strand wise deposition of molten thermoplastic polymers,
by feeding a filament trough a heated nozzle. Due to the strand and layer wise
deposition the cooling of the manufactured component is not uniform. This leads
to dimensional deviations which may cause the component to be unusable for the
desired application. In this paper, a method is described which is based on the
shrinkage compensation through the adaption of every single raster line in components
manufactured with the FDM process. The shrinkage compensation is based on a model
resulting from a DOE which considers the main influencing factors on the shrinkage
behavior of raster lines in the FDM process. An in‐house developed software analyzes
the component and locally applies the shrinkage compensation with consideration
of the boundary conditions, e.g., the position of the raster line in the component
and the process parameters. Following, a validation using a simple geometry is
conducted to show the effect of the presented adaptive scaling method.
author:
- first_name: Elmar
full_name: Moritzer, Elmar
id: '20531'
last_name: Moritzer
- first_name: Felix
full_name: Hecker, Felix
id: '45537'
last_name: Hecker
citation:
ama: Moritzer E, Hecker F. Adaptive Scaling of Components in the Fused Deposition
Modeling Process. Macromolecular Symposia. 2023;411(1). doi:10.1002/masy.202200181
apa: Moritzer, E., & Hecker, F. (2023). Adaptive Scaling of Components in the
Fused Deposition Modeling Process. Macromolecular Symposia, 411(1).
https://doi.org/10.1002/masy.202200181
bibtex: '@article{Moritzer_Hecker_2023, title={Adaptive Scaling of Components in
the Fused Deposition Modeling Process}, volume={411}, DOI={10.1002/masy.202200181},
number={1}, journal={Macromolecular Symposia}, publisher={Wiley}, author={Moritzer,
Elmar and Hecker, Felix}, year={2023} }'
chicago: Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the
Fused Deposition Modeling Process.” Macromolecular Symposia 411, no. 1
(2023). https://doi.org/10.1002/masy.202200181.
ieee: 'E. Moritzer and F. Hecker, “Adaptive Scaling of Components in the Fused Deposition
Modeling Process,” Macromolecular Symposia, vol. 411, no. 1, 2023, doi:
10.1002/masy.202200181.'
mla: Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused
Deposition Modeling Process.” Macromolecular Symposia, vol. 411, no. 1,
Wiley, 2023, doi:10.1002/masy.202200181.
short: E. Moritzer, F. Hecker, Macromolecular Symposia 411 (2023).
date_created: 2024-03-25T09:16:46Z
date_updated: 2024-03-25T09:17:03Z
department:
- _id: '9'
- _id: '367'
- _id: '321'
doi: 10.1002/masy.202200181
intvolume: ' 411'
issue: '1'
keyword:
- Materials Chemistry
- Polymers and Plastics
- Organic Chemistry
- Condensed Matter Physics
language:
- iso: eng
publication: Macromolecular Symposia
publication_identifier:
issn:
- 1022-1360
- 1521-3900
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Adaptive Scaling of Components in the Fused Deposition Modeling Process
type: journal_article
user_id: '44116'
volume: 411
year: '2023'
...
---
_id: '53078'
abstract:
- lang: eng
text: In spray-flame synthesis of nanoparticles, a precise understanding of the
reaction processes is necessary to find optimal process parameters for the formation
of the desired products. Coupling the chemistries of flame, solvent, and gas-phase
species initially formed from the particle precursor in combination with the complex
flow geometry of the spray flame means a special challenge for the modeling of
the reaction processes. A new burner has been developed that is capable to observe
the reaction of precursor solutions frequently used in spray-flame synthesis.
The burner provides an almost flat, laminar, and steady flame with homogeneous
addition of a fine aerosol and thus enables detailed investigation and modeling
of the coupled reactions inde-pendent of spray formation and turbulent mixing.
With its two separate supply channel matrices, the burner also enables the use
of reactants that would otherwise react with each other already before reaching
the flame. These features enable the investigation of a wide range of flame-based
synthesis methods for nanoparticles and, due to the flat-flame geometry, kinetics
models for these processes can be developed and validated. This work describes
the matrix burner development and its gas flow optimization by simulation. Droplet-size
dis-tributions generated by ultrasonic nebulization and their interaction with
the burner structure are investigated by phase-Doppler anemometry. As an example
for nanoparticle-for ming flames from solutions, iron-oxide nanoparticle-generating
flames using iron(III) nitrate nonahydrate dissolved in 1-butanol were investigated.
This effort includes measurements of two-dimensional maps of the flame temperature
by a thermocouple and height-dependent concentration profiles of the main species
by time-of-flight mass spectrometry. Exper-imental data are compared with 1D simulations
using a reduced reaction mechanism. The results show that the new burner is well
suited for the development of reaction models for precursors supplied in the liquid
phase usually applied in spray-flame synthesis configurations.& COPY; 2022 The
Combustion Institute. Published by Elsevier Inc. All rights reserved.
article_type: original
author:
- first_name: Sascha
full_name: Apazeller, Sascha
last_name: Apazeller
- first_name: Munko
full_name: Gonchikzhapov, Munko
last_name: Gonchikzhapov
- first_name: Monika
full_name: Nanjaiah, Monika
last_name: Nanjaiah
- first_name: Tina
full_name: Kasper, Tina
last_name: Kasper
- first_name: Irenäus
full_name: Wlokas, Irenäus
last_name: Wlokas
- first_name: Hartmut
full_name: Wiggers, Hartmut
last_name: Wiggers
- first_name: Christof
full_name: Schulz, Christof
last_name: Schulz
citation:
ama: Apazeller S, Gonchikzhapov M, Nanjaiah M, et al. A new dual matrix burner for
one-dimensional investigation of aerosol flames. Proceedings of the Combustion
Institute. 2023;39(1):909-918. doi:10.1016/j.proci.2022.07.166
apa: Apazeller, S., Gonchikzhapov, M., Nanjaiah, M., Kasper, T., Wlokas, I., Wiggers,
H., & Schulz, C. (2023). A new dual matrix burner for one-dimensional investigation
of aerosol flames. Proceedings of the Combustion Institute, 39(1),
909–918. https://doi.org/10.1016/j.proci.2022.07.166
bibtex: '@article{Apazeller_Gonchikzhapov_Nanjaiah_Kasper_Wlokas_Wiggers_Schulz_2023,
title={A new dual matrix burner for one-dimensional investigation of aerosol flames},
volume={39}, DOI={10.1016/j.proci.2022.07.166},
number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier
BV}, author={Apazeller, Sascha and Gonchikzhapov, Munko and Nanjaiah, Monika and
Kasper, Tina and Wlokas, Irenäus and Wiggers, Hartmut and Schulz, Christof}, year={2023},
pages={909–918} }'
chicago: 'Apazeller, Sascha, Munko Gonchikzhapov, Monika Nanjaiah, Tina Kasper,
Irenäus Wlokas, Hartmut Wiggers, and Christof Schulz. “A New Dual Matrix Burner
for One-Dimensional Investigation of Aerosol Flames.” Proceedings of the Combustion
Institute 39, no. 1 (2023): 909–18. https://doi.org/10.1016/j.proci.2022.07.166.'
ieee: 'S. Apazeller et al., “A new dual matrix burner for one-dimensional
investigation of aerosol flames,” Proceedings of the Combustion Institute,
vol. 39, no. 1, pp. 909–918, 2023, doi: 10.1016/j.proci.2022.07.166.'
mla: Apazeller, Sascha, et al. “A New Dual Matrix Burner for One-Dimensional Investigation
of Aerosol Flames.” Proceedings of the Combustion Institute, vol. 39, no.
1, Elsevier BV, 2023, pp. 909–18, doi:10.1016/j.proci.2022.07.166.
short: S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers,
C. Schulz, Proceedings of the Combustion Institute 39 (2023) 909–918.
date_created: 2024-03-27T16:14:34Z
date_updated: 2024-03-27T16:30:15Z
department:
- _id: '728'
doi: 10.1016/j.proci.2022.07.166
intvolume: ' 39'
issue: '1'
keyword:
- Physical and Theoretical Chemistry
- Mechanical Engineering
- General Chemical Engineering
language:
- iso: eng
page: 909-918
publication: Proceedings of the Combustion Institute
publication_identifier:
issn:
- 1540-7489
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: A new dual matrix burner for one-dimensional investigation of aerosol flames
type: journal_article
user_id: '94562'
volume: 39
year: '2023'
...
---
_id: '36812'
author:
- first_name: Sascha
full_name: Apazeller, Sascha
last_name: Apazeller
- first_name: Munko
full_name: Gonchikzhapov, Munko
id: '94996'
last_name: Gonchikzhapov
orcid: https://orcid.org/0000-0002-7773-047X
- first_name: Monika
full_name: Nanjaiah, Monika
last_name: Nanjaiah
- first_name: Tina
full_name: Kasper, Tina
id: '94562'
last_name: Kasper
orcid: '0000-0003-3993-5316 '
- first_name: Irenäus
full_name: Wlokas, Irenäus
last_name: Wlokas
- first_name: Hartmut
full_name: Wiggers, Hartmut
last_name: Wiggers
- first_name: Christof
full_name: Schulz, Christof
last_name: Schulz
citation:
ama: Apazeller S, Gonchikzhapov M, Nanjaiah M, et al. A new dual matrix burner for
one-dimensional investigation of aerosol flames. Proceedings of the Combustion
Institute. Published online 2023. doi:10.1016/j.proci.2022.07.166
apa: Apazeller, S., Gonchikzhapov, M., Nanjaiah, M., Kasper, T., Wlokas, I., Wiggers,
H., & Schulz, C. (2023). A new dual matrix burner for one-dimensional investigation
of aerosol flames. Proceedings of the Combustion Institute. https://doi.org/10.1016/j.proci.2022.07.166
bibtex: '@article{Apazeller_Gonchikzhapov_Nanjaiah_Kasper_Wlokas_Wiggers_Schulz_2023,
title={A new dual matrix burner for one-dimensional investigation of aerosol flames},
DOI={10.1016/j.proci.2022.07.166},
journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Apazeller,
Sascha and Gonchikzhapov, Munko and Nanjaiah, Monika and Kasper, Tina and Wlokas,
Irenäus and Wiggers, Hartmut and Schulz, Christof}, year={2023} }'
chicago: Apazeller, Sascha, Munko Gonchikzhapov, Monika Nanjaiah, Tina Kasper, Irenäus
Wlokas, Hartmut Wiggers, and Christof Schulz. “A New Dual Matrix Burner for One-Dimensional
Investigation of Aerosol Flames.” Proceedings of the Combustion Institute,
2023. https://doi.org/10.1016/j.proci.2022.07.166.
ieee: 'S. Apazeller et al., “A new dual matrix burner for one-dimensional
investigation of aerosol flames,” Proceedings of the Combustion Institute,
2023, doi: 10.1016/j.proci.2022.07.166.'
mla: Apazeller, Sascha, et al. “A New Dual Matrix Burner for One-Dimensional Investigation
of Aerosol Flames.” Proceedings of the Combustion Institute, Elsevier BV,
2023, doi:10.1016/j.proci.2022.07.166.
short: S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers,
C. Schulz, Proceedings of the Combustion Institute (2023).
date_created: 2023-01-13T16:28:59Z
date_updated: 2024-03-27T17:31:06Z
department:
- _id: '9'
- _id: '728'
doi: 10.1016/j.proci.2022.07.166
keyword:
- Physical and Theoretical Chemistry
- Mechanical Engineering
- General Chemical Engineering
language:
- iso: eng
publication: Proceedings of the Combustion Institute
publication_identifier:
issn:
- 1540-7489
publication_status: published
publisher: Elsevier BV
status: public
title: A new dual matrix burner for one-dimensional investigation of aerosol flames
type: journal_article
user_id: '94562'
year: '2023'
...
---
_id: '53074'
article_number: '112820'
author:
- first_name: Tina
full_name: Kasper, Tina
last_name: Kasper
- first_name: Nils
full_name: Hansen, Nils
last_name: Hansen
citation:
ama: Kasper T, Hansen N. Resonance enhanced multiphoton ionization detection of
aromatics formation in fuel-rich flames. Combustion and Flame. 2023;257.
doi:10.1016/j.combustflame.2023.112820
apa: Kasper, T., & Hansen, N. (2023). Resonance enhanced multiphoton ionization
detection of aromatics formation in fuel-rich flames. Combustion and Flame,
257, Article 112820. https://doi.org/10.1016/j.combustflame.2023.112820
bibtex: '@article{Kasper_Hansen_2023, title={Resonance enhanced multiphoton ionization
detection of aromatics formation in fuel-rich flames}, volume={257}, DOI={10.1016/j.combustflame.2023.112820},
number={112820}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Kasper,
Tina and Hansen, Nils}, year={2023} }'
chicago: Kasper, Tina, and Nils Hansen. “Resonance Enhanced Multiphoton Ionization
Detection of Aromatics Formation in Fuel-Rich Flames.” Combustion and Flame
257 (2023). https://doi.org/10.1016/j.combustflame.2023.112820.
ieee: 'T. Kasper and N. Hansen, “Resonance enhanced multiphoton ionization detection
of aromatics formation in fuel-rich flames,” Combustion and Flame, vol.
257, Art. no. 112820, 2023, doi: 10.1016/j.combustflame.2023.112820.'
mla: Kasper, Tina, and Nils Hansen. “Resonance Enhanced Multiphoton Ionization Detection
of Aromatics Formation in Fuel-Rich Flames.” Combustion and Flame, vol.
257, 112820, Elsevier BV, 2023, doi:10.1016/j.combustflame.2023.112820.
short: T. Kasper, N. Hansen, Combustion and Flame 257 (2023).
date_created: 2024-03-27T16:07:31Z
date_updated: 2024-03-27T16:23:48Z
department:
- _id: '728'
doi: 10.1016/j.combustflame.2023.112820
intvolume: ' 257'
keyword:
- General Physics and Astronomy
- Energy Engineering and Power Technology
- Fuel Technology
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
publication: Combustion and Flame
publication_identifier:
issn:
- 0010-2180
publication_status: published
publisher: Elsevier BV
status: public
title: Resonance enhanced multiphoton ionization detection of aromatics formation
in fuel-rich flames
type: journal_article
user_id: '94562'
volume: 257
year: '2023'
...
---
_id: '53170'
abstract:
- lang: eng
text: AbstractCoating medical implants with antibacterial
polymers may prevent postoperative infections which are a common issue for conventional
titanium implants and can even lead to implant failure. Easily applicable diblock
copolymers are presented that form polymer brushes via “grafting to” mechanism
on titanium and equip the modified material with antibacterial properties. The
polymers carry quaternized pyridinium units to combat bacteria and phosphonic
acid groups which allow the linear chains to be anchored to metal surfaces in
a convenient coating process. The polymers are synthesized via reversible‐addition‐fragmentation‐chain‐transfer
(RAFT) polymerization and postmodifications and are characterized using NMR spectroscopy
and SEC. Low grafting densities are a major drawback of the “grafting to” approach
compared to “grafting from”. Thus, the number of phosphonic acid groups in the
anchor block are varied to investigate and optimize the surface binding. Modified
titanium surfaces are examined regarding their composition, wetting behavior,
streaming potential, and coating stability. Evaluation of the antimicrobial properties
revealed reduced bacterial adhesion and biofilm formation for certain polymers,
albeit the cell biocompatibility against human gingival fibroblasts is also impaired.
The presented findings show the potential of easy‐to‐apply polymer coatings and
aid in designing next‐generation implant surface modifications.
article_type: original
author:
- first_name: Rafael
full_name: Methling, Rafael
last_name: Methling
- first_name: Oliver
full_name: Dückmann, Oliver
last_name: Dückmann
- first_name: Frank
full_name: Simon, Frank
last_name: Simon
- first_name: Cornelia
full_name: Wolf‐Brandstetter, Cornelia
last_name: Wolf‐Brandstetter
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: Methling R, Dückmann O, Simon F, Wolf‐Brandstetter C, Kuckling D. Antimicrobial
Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing
Block Copolymers. Macromolecular Materials and Engineering. 2023;308(8).
doi:10.1002/mame.202200665
apa: Methling, R., Dückmann, O., Simon, F., Wolf‐Brandstetter, C., & Kuckling,
D. (2023). Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic
Acid/Pyridinium Containing Block Copolymers. Macromolecular Materials and Engineering,
308(8). https://doi.org/10.1002/mame.202200665
bibtex: '@article{Methling_Dückmann_Simon_Wolf‐Brandstetter_Kuckling_2023, title={Antimicrobial
Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing
Block Copolymers}, volume={308}, DOI={10.1002/mame.202200665},
number={8}, journal={Macromolecular Materials and Engineering}, publisher={Wiley},
author={Methling, Rafael and Dückmann, Oliver and Simon, Frank and Wolf‐Brandstetter,
Cornelia and Kuckling, Dirk}, year={2023} }'
chicago: Methling, Rafael, Oliver Dückmann, Frank Simon, Cornelia Wolf‐Brandstetter,
and Dirk Kuckling. “Antimicrobial Brushes on Titanium via ‘Grafting to’ Using
Phosphonic Acid/Pyridinium Containing Block Copolymers.” Macromolecular Materials
and Engineering 308, no. 8 (2023). https://doi.org/10.1002/mame.202200665.
ieee: 'R. Methling, O. Dückmann, F. Simon, C. Wolf‐Brandstetter, and D. Kuckling,
“Antimicrobial Brushes on Titanium via ‘Grafting to’ Using Phosphonic Acid/Pyridinium
Containing Block Copolymers,” Macromolecular Materials and Engineering,
vol. 308, no. 8, 2023, doi: 10.1002/mame.202200665.'
mla: Methling, Rafael, et al. “Antimicrobial Brushes on Titanium via ‘Grafting to’
Using Phosphonic Acid/Pyridinium Containing Block Copolymers.” Macromolecular
Materials and Engineering, vol. 308, no. 8, Wiley, 2023, doi:10.1002/mame.202200665.
short: R. Methling, O. Dückmann, F. Simon, C. Wolf‐Brandstetter, D. Kuckling, Macromolecular
Materials and Engineering 308 (2023).
date_created: 2024-04-03T11:08:51Z
date_updated: 2024-04-03T11:10:05Z
department:
- _id: '163'
doi: 10.1002/mame.202200665
intvolume: ' 308'
issue: '8'
keyword:
- Materials Chemistry
- Polymers and Plastics
- Organic Chemistry
- General Chemical Engineering
language:
- iso: eng
publication: Macromolecular Materials and Engineering
publication_identifier:
issn:
- 1438-7492
- 1439-2054
publication_status: published
publisher: Wiley
status: public
title: Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium
Containing Block Copolymers
type: journal_article
user_id: '94'
volume: 308
year: '2023'
...
---
_id: '52344'
abstract:
- lang: eng
text: Macrocyclization reactions are still challenging due to competing oligomerization,
which requires the use of small substrate concentrations. Here, the cationic tungsten
imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+
B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene;
B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized
inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3
and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray
absorption spectroscopy of W1@OMS showed that even though the catalyst structure
is contracted due to confinement by the mesopores, both the oxidation state and
structure of the catalyst stayed intact upon immobilization. Catalytic testing
with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization
(MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors,
allowing high substrate concentrations of 25 mM. With the supported complexes,
a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from
17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement
effect. A comparison of the two supported tungsten-based catalysts showed that
W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity
which can be rationalized by the structures of the catalysts.
article_type: original
author:
- first_name: Felix
full_name: Ziegler, Felix
last_name: Ziegler
- first_name: Johanna R.
full_name: Bruckner, Johanna R.
last_name: Bruckner
- first_name: Michał
full_name: Nowakowski, Michał
id: '78878'
last_name: Nowakowski
orcid: 0000-0002-3734-7011
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
- first_name: Patrick
full_name: Probst, Patrick
last_name: Probst
- first_name: Boshra
full_name: Atwi, Boshra
last_name: Atwi
- first_name: Michael R.
full_name: Buchmeiser, Michael R.
last_name: Buchmeiser
citation:
ama: Ziegler F, Bruckner JR, Nowakowski M, et al. Macrocyclization of Dienes under
Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic
Carbene Complexes. ChemCatChem. 2023;15(21). doi:10.1002/cctc.202300871
apa: Ziegler, F., Bruckner, J. R., Nowakowski, M., Bauer, M., Probst, P., Atwi,
B., & Buchmeiser, M. R. (2023). Macrocyclization of Dienes under Confinement
with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.
ChemCatChem, 15(21). https://doi.org/10.1002/cctc.202300871
bibtex: '@article{Ziegler_Bruckner_Nowakowski_Bauer_Probst_Atwi_Buchmeiser_2023,
title={Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo
Alkylidene N‐Heterocyclic Carbene Complexes}, volume={15}, DOI={10.1002/cctc.202300871},
number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Ziegler, Felix
and Bruckner, Johanna R. and Nowakowski, Michał and Bauer, Matthias and Probst,
Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }'
chicago: Ziegler, Felix, Johanna R. Bruckner, Michał Nowakowski, Matthias Bauer,
Patrick Probst, Boshra Atwi, and Michael R. Buchmeiser. “Macrocyclization of Dienes
under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic
Carbene Complexes.” ChemCatChem 15, no. 21 (2023). https://doi.org/10.1002/cctc.202300871.
ieee: 'F. Ziegler et al., “Macrocyclization of Dienes under Confinement with
Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes,”
ChemCatChem, vol. 15, no. 21, 2023, doi: 10.1002/cctc.202300871.'
mla: Ziegler, Felix, et al. “Macrocyclization of Dienes under Confinement with Cationic
Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem,
vol. 15, no. 21, Wiley, 2023, doi:10.1002/cctc.202300871.
short: F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R.
Buchmeiser, ChemCatChem 15 (2023).
date_created: 2024-03-07T09:44:33Z
date_updated: 2024-05-07T11:41:51Z
department:
- _id: '306'
doi: 10.1002/cctc.202300871
intvolume: ' 15'
issue: '21'
keyword:
- Inorganic Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Catalysis
language:
- iso: eng
publication: ChemCatChem
publication_identifier:
issn:
- 1867-3880
- 1867-3899
publication_status: published
publisher: Wiley
status: public
title: Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo
Alkylidene N‐Heterocyclic Carbene Complexes
type: journal_article
user_id: '48467'
volume: 15
year: '2023'
...