---
_id: '23662'
author:
- first_name: Tarik
full_name: Rust, Tarik
last_name: Rust
- first_name: Dimitri
full_name: Jung, Dimitri
last_name: Jung
- first_name: Axel
full_name: Hoppe, Axel
last_name: Hoppe
- first_name: Timo
full_name: Schoppa, Timo
last_name: Schoppa
- first_name: Klaus
full_name: Langer, Klaus
last_name: Langer
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: Rust T, Jung D, Hoppe A, Schoppa T, Langer K, Kuckling D. Backbone-Degradable
(Co-)Polymers for Light-Triggered Drug Delivery. ACS Applied Polymer Materials.
2021;3(8):3831-3842. doi:10.1021/acsapm.1c00411
apa: Rust, T., Jung, D., Hoppe, A., Schoppa, T., Langer, K., & Kuckling, D.
(2021). Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery. ACS
Applied Polymer Materials, 3(8), 3831–3842. https://doi.org/10.1021/acsapm.1c00411
bibtex: '@article{Rust_Jung_Hoppe_Schoppa_Langer_Kuckling_2021, title={Backbone-Degradable
(Co-)Polymers for Light-Triggered Drug Delivery}, volume={3}, DOI={10.1021/acsapm.1c00411},
number={8}, journal={ACS Applied Polymer Materials}, publisher={ACS}, author={Rust,
Tarik and Jung, Dimitri and Hoppe, Axel and Schoppa, Timo and Langer, Klaus and
Kuckling, Dirk}, year={2021}, pages={3831–3842} }'
chicago: 'Rust, Tarik, Dimitri Jung, Axel Hoppe, Timo Schoppa, Klaus Langer, and
Dirk Kuckling. “Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery.”
ACS Applied Polymer Materials 3, no. 8 (2021): 3831–42. https://doi.org/10.1021/acsapm.1c00411.'
ieee: 'T. Rust, D. Jung, A. Hoppe, T. Schoppa, K. Langer, and D. Kuckling, “Backbone-Degradable
(Co-)Polymers for Light-Triggered Drug Delivery,” ACS Applied Polymer Materials,
vol. 3, no. 8, pp. 3831–3842, 2021, doi: 10.1021/acsapm.1c00411.'
mla: Rust, Tarik, et al. “Backbone-Degradable (Co-)Polymers for Light-Triggered
Drug Delivery.” ACS Applied Polymer Materials, vol. 3, no. 8, ACS, 2021,
pp. 3831–42, doi:10.1021/acsapm.1c00411.
short: T. Rust, D. Jung, A. Hoppe, T. Schoppa, K. Langer, D. Kuckling, ACS Applied
Polymer Materials 3 (2021) 3831–3842.
date_created: 2021-09-02T06:41:16Z
date_updated: 2022-07-28T10:00:40Z
department:
- _id: '311'
doi: 10.1021/acsapm.1c00411
intvolume: ' 3'
issue: '8'
language:
- iso: eng
page: 3831-3842
publication: ACS Applied Polymer Materials
publication_identifier:
issn:
- 2637-6105
- 2637-6105
publication_status: published
publisher: ACS
status: public
title: Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery
type: journal_article
user_id: '94'
volume: 3
year: '2021'
...
---
_id: '23699'
author:
- first_name: Carsten J.
full_name: Schmiegel, Carsten J.
last_name: Schmiegel
- first_name: Rene
full_name: Baier, Rene
last_name: Baier
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: Schmiegel CJ, Baier R, Kuckling D. Direct Asymmetric Aldol Reaction in Continuous
Flow Using Gel‐Bound Organocatalysts. European Journal of Organic Chemistry.
Published online 2021:2578-2586. doi:10.1002/ejoc.202100268
apa: Schmiegel, C. J., Baier, R., & Kuckling, D. (2021). Direct Asymmetric Aldol
Reaction in Continuous Flow Using Gel‐Bound Organocatalysts. European Journal
of Organic Chemistry, 2578–2586. https://doi.org/10.1002/ejoc.202100268
bibtex: '@article{Schmiegel_Baier_Kuckling_2021, title={Direct Asymmetric Aldol
Reaction in Continuous Flow Using Gel‐Bound Organocatalysts}, DOI={10.1002/ejoc.202100268},
journal={European Journal of Organic Chemistry}, publisher={Wiley-VCH}, author={Schmiegel,
Carsten J. and Baier, Rene and Kuckling, Dirk}, year={2021}, pages={2578–2586}
}'
chicago: Schmiegel, Carsten J., Rene Baier, and Dirk Kuckling. “Direct Asymmetric
Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts.” European
Journal of Organic Chemistry, 2021, 2578–86. https://doi.org/10.1002/ejoc.202100268.
ieee: 'C. J. Schmiegel, R. Baier, and D. Kuckling, “Direct Asymmetric Aldol Reaction
in Continuous Flow Using Gel‐Bound Organocatalysts,” European Journal of Organic
Chemistry, pp. 2578–2586, 2021, doi: 10.1002/ejoc.202100268.'
mla: Schmiegel, Carsten J., et al. “Direct Asymmetric Aldol Reaction in Continuous
Flow Using Gel‐Bound Organocatalysts.” European Journal of Organic Chemistry,
Wiley-VCH, 2021, pp. 2578–86, doi:10.1002/ejoc.202100268.
short: C.J. Schmiegel, R. Baier, D. Kuckling, European Journal of Organic Chemistry
(2021) 2578–2586.
date_created: 2021-09-02T12:44:25Z
date_updated: 2022-07-28T09:57:57Z
department:
- _id: '311'
doi: 10.1002/ejoc.202100268
language:
- iso: eng
page: 2578-2586
publication: European Journal of Organic Chemistry
publication_identifier:
issn:
- 1434-193X
- 1099-0690
publication_status: published
publisher: Wiley-VCH
status: public
title: Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts
type: journal_article
user_id: '94'
year: '2021'
...
---
_id: '31022'
author:
- first_name: Momen S. A.
full_name: Abdelaty, Momen S. A.
last_name: Abdelaty
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: Abdelaty MSA, Kuckling D. Altering of lower critical solution temperature of
environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin
acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization
modification. Colloid and Polymer Science. 2021;299(10):1617-1629. doi:10.1007/s00396-021-04882-x
apa: Abdelaty, M. S. A., & Kuckling, D. (2021). Altering of lower critical solution
temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic
acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization
modification. Colloid and Polymer Science, 299(10), 1617–1629. https://doi.org/10.1007/s00396-021-04882-x
bibtex: '@article{Abdelaty_Kuckling_2021, title={Altering of lower critical solution
temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic
acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization
modification}, volume={299}, DOI={10.1007/s00396-021-04882-x},
number={10}, journal={Colloid and Polymer Science}, publisher={Springer Science
and Business Media LLC}, author={Abdelaty, Momen S. A. and Kuckling, Dirk}, year={2021},
pages={1617–1629} }'
chicago: 'Abdelaty, Momen S. A., and Dirk Kuckling. “Altering of Lower Critical
Solution Temperature of Environmentally Responsive Poly (N-Isopropylacrylamide-Co-Acrylic
Acid-Co-Vanillin Acrylate) Affected by Acrylic Acid, Vanillin Acrylate, and Post-Polymerization
Modification.” Colloid and Polymer Science 299, no. 10 (2021): 1617–29.
https://doi.org/10.1007/s00396-021-04882-x.'
ieee: 'M. S. A. Abdelaty and D. Kuckling, “Altering of lower critical solution temperature
of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin
acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization
modification,” Colloid and Polymer Science, vol. 299, no. 10, pp. 1617–1629,
2021, doi: 10.1007/s00396-021-04882-x.'
mla: Abdelaty, Momen S. A., and Dirk Kuckling. “Altering of Lower Critical Solution
Temperature of Environmentally Responsive Poly (N-Isopropylacrylamide-Co-Acrylic
Acid-Co-Vanillin Acrylate) Affected by Acrylic Acid, Vanillin Acrylate, and Post-Polymerization
Modification.” Colloid and Polymer Science, vol. 299, no. 10, Springer
Science and Business Media LLC, 2021, pp. 1617–29, doi:10.1007/s00396-021-04882-x.
short: M.S.A. Abdelaty, D. Kuckling, Colloid and Polymer Science 299 (2021) 1617–1629.
date_created: 2022-05-03T06:52:26Z
date_updated: 2022-07-28T10:03:21Z
department:
- _id: '163'
doi: 10.1007/s00396-021-04882-x
intvolume: ' 299'
issue: '10'
keyword:
- Materials Chemistry
- Colloid and Surface Chemistry
- Polymers and Plastics
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 1617-1629
publication: Colloid and Polymer Science
publication_identifier:
issn:
- 0303-402X
- 1435-1536
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Altering of lower critical solution temperature of environmentally responsive
poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic
acid, vanillin acrylate, and post-polymerization modification
type: journal_article
user_id: '94'
volume: 299
year: '2021'
...
---
_id: '31019'
author:
- first_name: Fabian A.
full_name: Watt, Fabian A.
last_name: Watt
- first_name: Benedikt
full_name: Sieland, Benedikt
last_name: Sieland
- first_name: Nicole
full_name: Dickmann, Nicole
last_name: Dickmann
- first_name: Roland
full_name: Schoch, Roland
last_name: Schoch
- first_name: Regine
full_name: Herbst-Irmer, Regine
last_name: Herbst-Irmer
- first_name: Holger
full_name: Ott, Holger
last_name: Ott
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
- first_name: Stephan
full_name: Hohloch, Stephan
last_name: Hohloch
citation:
ama: Watt FA, Sieland B, Dickmann N, et al. Coupling of CO2 and epoxides
catalysed by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>).
Dalton Transactions. 2021;50(46):17361-17371. doi:10.1039/d1dt03311e
apa: Watt, F. A., Sieland, B., Dickmann, N., Schoch, R., Herbst-Irmer, R., Ott,
H., Paradies, J., Kuckling, D., & Hohloch, S. (2021). Coupling of CO2
and epoxides catalysed by novel N-fused mesoionic carbene complexes of
nickel(<scp>ii</scp>). Dalton Transactions, 50(46),
17361–17371. https://doi.org/10.1039/d1dt03311e
bibtex: '@article{Watt_Sieland_Dickmann_Schoch_Herbst-Irmer_Ott_Paradies_Kuckling_Hohloch_2021,
title={Coupling of CO2 and epoxides catalysed by novel N-fused
mesoionic carbene complexes of nickel(<scp>ii</scp>)}, volume={50},
DOI={10.1039/d1dt03311e}, number={46},
journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Watt,
Fabian A. and Sieland, Benedikt and Dickmann, Nicole and Schoch, Roland and Herbst-Irmer,
Regine and Ott, Holger and Paradies, Jan and Kuckling, Dirk and Hohloch, Stephan},
year={2021}, pages={17361–17371} }'
chicago: 'Watt, Fabian A., Benedikt Sieland, Nicole Dickmann, Roland Schoch, Regine
Herbst-Irmer, Holger Ott, Jan Paradies, Dirk Kuckling, and Stephan Hohloch. “Coupling
of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene
Complexes of Nickel(<scp>ii</Scp>).” Dalton Transactions
50, no. 46 (2021): 17361–71. https://doi.org/10.1039/d1dt03311e.'
ieee: 'F. A. Watt et al., “Coupling of CO2 and epoxides catalysed
by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>),”
Dalton Transactions, vol. 50, no. 46, pp. 17361–17371, 2021, doi: 10.1039/d1dt03311e.'
mla: Watt, Fabian A., et al. “Coupling of CO2 and Epoxides Catalysed
by Novel N-Fused Mesoionic Carbene Complexes of Nickel(<scp>ii</Scp>).”
Dalton Transactions, vol. 50, no. 46, Royal Society of Chemistry (RSC),
2021, pp. 17361–71, doi:10.1039/d1dt03311e.
short: F.A. Watt, B. Sieland, N. Dickmann, R. Schoch, R. Herbst-Irmer, H. Ott, J.
Paradies, D. Kuckling, S. Hohloch, Dalton Transactions 50 (2021) 17361–17371.
date_created: 2022-05-03T06:48:33Z
date_updated: 2022-07-28T10:03:45Z
department:
- _id: '163'
doi: 10.1039/d1dt03311e
intvolume: ' 50'
issue: '46'
keyword:
- Inorganic Chemistry
language:
- iso: eng
page: 17361-17371
publication: Dalton Transactions
publication_identifier:
issn:
- 1477-9226
- 1477-9234
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic
carbene complexes of nickel(ii)
type: journal_article
user_id: '94'
volume: 50
year: '2021'
...
---
_id: '23702'
author:
- first_name: Carsten J.
full_name: Schmiegel, Carsten J.
last_name: Schmiegel
- first_name: Patrik
full_name: Berg, Patrik
last_name: Berg
- first_name: Franziska
full_name: Obst, Franziska
last_name: Obst
- first_name: Roland
full_name: Schoch, Roland
last_name: Schoch
- first_name: Dietmar
full_name: Appelhans, Dietmar
last_name: Appelhans
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: Schmiegel CJ, Berg P, Obst F, Schoch R, Appelhans D, Kuckling D. Continuous
Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with
Gel‐Bound Catalysts. European Journal of Organic Chemistry. 2021;(11):1628-1636.
doi:10.1002/ejoc.202100006
apa: Schmiegel, C. J., Berg, P., Obst, F., Schoch, R., Appelhans, D., & Kuckling,
D. (2021). Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization
of Nitrosobenzenes with Gel‐Bound Catalysts. European Journal of Organic Chemistry,
11, 1628–1636. https://doi.org/10.1002/ejoc.202100006
bibtex: '@article{Schmiegel_Berg_Obst_Schoch_Appelhans_Kuckling_2021, title={Continuous
Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with
Gel‐Bound Catalysts}, DOI={10.1002/ejoc.202100006},
number={11}, journal={European Journal of Organic Chemistry}, publisher={Wiley-VCH},
author={Schmiegel, Carsten J. and Berg, Patrik and Obst, Franziska and Schoch,
Roland and Appelhans, Dietmar and Kuckling, Dirk}, year={2021}, pages={1628–1636}
}'
chicago: 'Schmiegel, Carsten J., Patrik Berg, Franziska Obst, Roland Schoch, Dietmar
Appelhans, and Dirk Kuckling. “Continuous Flow Synthesis of Azoxybenzenes by Reductive
Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts.” European Journal
of Organic Chemistry, no. 11 (2021): 1628–36. https://doi.org/10.1002/ejoc.202100006.'
ieee: 'C. J. Schmiegel, P. Berg, F. Obst, R. Schoch, D. Appelhans, and D. Kuckling,
“Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes
with Gel‐Bound Catalysts,” European Journal of Organic Chemistry, no. 11,
pp. 1628–1636, 2021, doi: 10.1002/ejoc.202100006.'
mla: Schmiegel, Carsten J., et al. “Continuous Flow Synthesis of Azoxybenzenes by
Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts.” European
Journal of Organic Chemistry, no. 11, Wiley-VCH, 2021, pp. 1628–36, doi:10.1002/ejoc.202100006.
short: C.J. Schmiegel, P. Berg, F. Obst, R. Schoch, D. Appelhans, D. Kuckling, European
Journal of Organic Chemistry (2021) 1628–1636.
date_created: 2021-09-02T12:51:17Z
date_updated: 2022-07-28T10:01:00Z
department:
- _id: '311'
doi: 10.1002/ejoc.202100006
issue: '11'
language:
- iso: eng
page: 1628-1636
publication: European Journal of Organic Chemistry
publication_identifier:
issn:
- 1434-193X
- 1099-0690
publication_status: published
publisher: Wiley-VCH
status: public
title: Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes
with Gel‐Bound Catalysts
type: journal_article
user_id: '94'
year: '2021'
...
---
_id: '23696'
author:
- first_name: Dimitri
full_name: Jung, Dimitri
last_name: Jung
- first_name: Tarik
full_name: Rust, Tarik
last_name: Rust
- first_name: Katharina
full_name: Völlmecke, Katharina
last_name: Völlmecke
- first_name: Timo
full_name: Schoppa, Timo
last_name: Schoppa
- first_name: Klaus
full_name: Langer, Klaus
last_name: Langer
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: 'Jung D, Rust T, Völlmecke K, Schoppa T, Langer K, Kuckling D. Backbone vs.
side-chain: two light-degradable polyurethanes based on 6-nitropiperonal. Polymer
Chemistry. 2021;12:4565-4575. doi:10.1039/d1py00442e'
apa: 'Jung, D., Rust, T., Völlmecke, K., Schoppa, T., Langer, K., & Kuckling,
D. (2021). Backbone vs. side-chain: two light-degradable polyurethanes based on
6-nitropiperonal. Polymer Chemistry, 12, 4565–4575. https://doi.org/10.1039/d1py00442e'
bibtex: '@article{Jung_Rust_Völlmecke_Schoppa_Langer_Kuckling_2021, title={Backbone
vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal},
volume={12}, DOI={10.1039/d1py00442e},
journal={Polymer Chemistry}, publisher={RSC}, author={Jung, Dimitri and Rust,
Tarik and Völlmecke, Katharina and Schoppa, Timo and Langer, Klaus and Kuckling,
Dirk}, year={2021}, pages={4565–4575} }'
chicago: 'Jung, Dimitri, Tarik Rust, Katharina Völlmecke, Timo Schoppa, Klaus Langer,
and Dirk Kuckling. “Backbone vs. Side-Chain: Two Light-Degradable Polyurethanes
Based on 6-Nitropiperonal.” Polymer Chemistry 12 (2021): 4565–75. https://doi.org/10.1039/d1py00442e.'
ieee: 'D. Jung, T. Rust, K. Völlmecke, T. Schoppa, K. Langer, and D. Kuckling, “Backbone
vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal,”
Polymer Chemistry, vol. 12, pp. 4565–4575, 2021, doi: 10.1039/d1py00442e.'
mla: 'Jung, Dimitri, et al. “Backbone vs. Side-Chain: Two Light-Degradable Polyurethanes
Based on 6-Nitropiperonal.” Polymer Chemistry, vol. 12, RSC, 2021, pp.
4565–75, doi:10.1039/d1py00442e.'
short: D. Jung, T. Rust, K. Völlmecke, T. Schoppa, K. Langer, D. Kuckling, Polymer
Chemistry 12 (2021) 4565–4575.
date_created: 2021-09-02T12:34:08Z
date_updated: 2022-07-28T10:04:03Z
department:
- _id: '311'
doi: 10.1039/d1py00442e
intvolume: ' 12'
language:
- iso: eng
page: 4565-4575
publication: Polymer Chemistry
publication_identifier:
issn:
- 1759-9954
- 1759-9962
publication_status: published
publisher: RSC
status: public
title: 'Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal'
type: journal_article
user_id: '94'
volume: 12
year: '2021'
...
---
_id: '23698'
article_type: review
author:
- first_name: Maksim
full_name: Rodin, Maksim
last_name: Rodin
- first_name: Jie
full_name: Li, Jie
last_name: Li
- first_name: Dirk
full_name: Kuckling, Dirk
id: '287'
last_name: Kuckling
citation:
ama: 'Rodin M, Li J, Kuckling D. Dually cross-linked single networks: structures
and applications. Chemical Society Reviews. 2021;50:8147-8177. doi:10.1039/d0cs01585g'
apa: 'Rodin, M., Li, J., & Kuckling, D. (2021). Dually cross-linked single networks:
structures and applications. Chemical Society Reviews, 50, 8147–8177.
https://doi.org/10.1039/d0cs01585g'
bibtex: '@article{Rodin_Li_Kuckling_2021, title={Dually cross-linked single networks:
structures and applications}, volume={50}, DOI={10.1039/d0cs01585g},
journal={Chemical Society Reviews}, publisher={RSC}, author={Rodin, Maksim and
Li, Jie and Kuckling, Dirk}, year={2021}, pages={8147–8177} }'
chicago: 'Rodin, Maksim, Jie Li, and Dirk Kuckling. “Dually Cross-Linked Single
Networks: Structures and Applications.” Chemical Society Reviews 50 (2021):
8147–77. https://doi.org/10.1039/d0cs01585g.'
ieee: 'M. Rodin, J. Li, and D. Kuckling, “Dually cross-linked single networks: structures
and applications,” Chemical Society Reviews, vol. 50, pp. 8147–8177, 2021,
doi: 10.1039/d0cs01585g.'
mla: 'Rodin, Maksim, et al. “Dually Cross-Linked Single Networks: Structures and
Applications.” Chemical Society Reviews, vol. 50, RSC, 2021, pp. 8147–77,
doi:10.1039/d0cs01585g.'
short: M. Rodin, J. Li, D. Kuckling, Chemical Society Reviews 50 (2021) 8147–8177.
date_created: 2021-09-02T12:38:36Z
date_updated: 2022-07-28T10:04:21Z
department:
- _id: '311'
doi: 10.1039/d0cs01585g
intvolume: ' 50'
language:
- iso: eng
page: 8147-8177
publication: Chemical Society Reviews
publication_identifier:
issn:
- 0306-0012
- 1460-4744
publication_status: published
publisher: RSC
status: public
title: 'Dually cross-linked single networks: structures and applications'
type: journal_article
user_id: '94'
volume: 50
year: '2021'
...
---
_id: '33653'
author:
- first_name: Andrei
full_name: Gurinov, Andrei
last_name: Gurinov
- first_name: Benedikt
full_name: Sieland, Benedikt
last_name: Sieland
- first_name: Andrey
full_name: Kuzhelev, Andrey
last_name: Kuzhelev
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Thomas
full_name: Prisner, Thomas
last_name: Prisner
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Marc
full_name: Baldus, Marc
last_name: Baldus
- first_name: Konstantin L.
full_name: Ivanov, Konstantin L.
last_name: Ivanov
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
citation:
ama: Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing
Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie
International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
apa: Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner,
T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence
Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in
Solids. Angewandte Chemie International Edition, 60(28), 15371–15375.
https://doi.org/10.1002/anie.202103215
bibtex: '@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021,
title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids}, volume={60}, DOI={10.1002/anie.202103215},
number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley},
author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty,
Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc
and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375}
}'
chicago: 'Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty,
Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov,
and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition
60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.'
ieee: 'A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for
Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International
Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.'
mla: Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition,
vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
short: A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner,
J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International
Edition 60 (2021) 15371–15375.
date_created: 2022-10-10T08:20:45Z
date_updated: 2022-12-09T12:19:12Z
department:
- _id: '613'
doi: 10.1002/anie.202103215
intvolume: ' 60'
issue: '28'
keyword:
- General Chemistry
- Catalysis
language:
- iso: eng
page: 15371-15375
publication: Angewandte Chemie International Edition
publication_identifier:
issn:
- 1433-7851
- 1521-3773
publication_status: published
publisher: Wiley
status: public
title: Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids
type: journal_article
user_id: '60250'
volume: 60
year: '2021'
...
---
_id: '34647'
article_number: '035204'
author:
- first_name: T
full_name: Brögelmann, T
last_name: Brögelmann
- first_name: K
full_name: Bobzin, K
last_name: Bobzin
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
- first_name: T
full_name: de los Arcos, T
last_name: de los Arcos
- first_name: N C
full_name: Kruppe, N C
last_name: Kruppe
- first_name: S
full_name: Schwiderek, S
last_name: Schwiderek
- first_name: M
full_name: Carlet, M
last_name: Carlet
citation:
ama: 'Brögelmann T, Bobzin K, Grundmeier G, et al. Durability of nanolayer Ti–Al–O–N
hard coatings under simulated polycarbonate melt processing conditions. Journal
of Physics D: Applied Physics. 2021;55(3). doi:10.1088/1361-6463/ac2e31'
apa: 'Brögelmann, T., Bobzin, K., Grundmeier, G., de los Arcos, T., Kruppe, N. C.,
Schwiderek, S., & Carlet, M. (2021). Durability of nanolayer Ti–Al–O–N hard
coatings under simulated polycarbonate melt processing conditions. Journal
of Physics D: Applied Physics, 55(3), Article 035204. https://doi.org/10.1088/1361-6463/ac2e31'
bibtex: '@article{Brögelmann_Bobzin_Grundmeier_de los Arcos_Kruppe_Schwiderek_Carlet_2021,
title={Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate
melt processing conditions}, volume={55}, DOI={10.1088/1361-6463/ac2e31},
number={3035204}, journal={Journal of Physics D: Applied Physics}, publisher={IOP
Publishing}, author={Brögelmann, T and Bobzin, K and Grundmeier, Guido and de
los Arcos, T and Kruppe, N C and Schwiderek, S and Carlet, M}, year={2021} }'
chicago: 'Brögelmann, T, K Bobzin, Guido Grundmeier, T de los Arcos, N C Kruppe,
S Schwiderek, and M Carlet. “Durability of Nanolayer Ti–Al–O–N Hard Coatings under
Simulated Polycarbonate Melt Processing Conditions.” Journal of Physics D:
Applied Physics 55, no. 3 (2021). https://doi.org/10.1088/1361-6463/ac2e31.'
ieee: 'T. Brögelmann et al., “Durability of nanolayer Ti–Al–O–N hard coatings
under simulated polycarbonate melt processing conditions,” Journal of Physics
D: Applied Physics, vol. 55, no. 3, Art. no. 035204, 2021, doi: 10.1088/1361-6463/ac2e31.'
mla: 'Brögelmann, T., et al. “Durability of Nanolayer Ti–Al–O–N Hard Coatings under
Simulated Polycarbonate Melt Processing Conditions.” Journal of Physics D:
Applied Physics, vol. 55, no. 3, 035204, IOP Publishing, 2021, doi:10.1088/1361-6463/ac2e31.'
short: 'T. Brögelmann, K. Bobzin, G. Grundmeier, T. de los Arcos, N.C. Kruppe, S.
Schwiderek, M. Carlet, Journal of Physics D: Applied Physics 55 (2021).'
date_created: 2022-12-21T09:32:09Z
date_updated: 2022-12-21T09:32:39Z
department:
- _id: '302'
doi: 10.1088/1361-6463/ac2e31
intvolume: ' 55'
issue: '3'
keyword:
- Surfaces
- Coatings and Films
- Acoustics and Ultrasonics
- Condensed Matter Physics
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: 'Journal of Physics D: Applied Physics'
publication_identifier:
issn:
- 0022-3727
- 1361-6463
publication_status: published
publisher: IOP Publishing
status: public
title: Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate
melt processing conditions
type: journal_article
user_id: '48864'
volume: 55
year: '2021'
...
---
_id: '34645'
article_number: '2100446'
author:
- first_name: Tripurari Sharan
full_name: Tripathi, Tripurari Sharan
last_name: Tripathi
- first_name: Martin
full_name: Wilken, Martin
last_name: Wilken
- first_name: Christian
full_name: Hoppe, Christian
id: '27401'
last_name: Hoppe
- first_name: Teresa
full_name: de los Arcos, Teresa
last_name: de los Arcos
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
- first_name: Anjana
full_name: Devi, Anjana
last_name: Devi
- first_name: Maarit
full_name: Karppinen, Maarit
last_name: Karppinen
citation:
ama: Tripathi TS, Wilken M, Hoppe C, et al. Atomic Layer Deposition of Copper Metal
Films from Cu(acac) 2 and Hydroquinone Reductant.
Advanced Engineering Materials. 2021;23(10). doi:10.1002/adem.202100446
apa: Tripathi, T. S., Wilken, M., Hoppe, C., de los Arcos, T., Grundmeier, G., Devi,
A., & Karppinen, M. (2021). Atomic Layer Deposition of Copper Metal Films
from Cu(acac) 2 and Hydroquinone Reductant. Advanced
Engineering Materials, 23(10), Article 2100446. https://doi.org/10.1002/adem.202100446
bibtex: '@article{Tripathi_Wilken_Hoppe_de los Arcos_Grundmeier_Devi_Karppinen_2021,
title={Atomic Layer Deposition of Copper Metal Films from Cu(acac)
2 and Hydroquinone Reductant}, volume={23}, DOI={10.1002/adem.202100446},
number={102100446}, journal={Advanced Engineering Materials}, publisher={Wiley},
author={Tripathi, Tripurari Sharan and Wilken, Martin and Hoppe, Christian and
de los Arcos, Teresa and Grundmeier, Guido and Devi, Anjana and Karppinen, Maarit},
year={2021} }'
chicago: Tripathi, Tripurari Sharan, Martin Wilken, Christian Hoppe, Teresa de los
Arcos, Guido Grundmeier, Anjana Devi, and Maarit Karppinen. “Atomic Layer Deposition
of Copper Metal Films from Cu(Acac) 2 and Hydroquinone
Reductant.” Advanced Engineering Materials 23, no. 10 (2021). https://doi.org/10.1002/adem.202100446.
ieee: 'T. S. Tripathi et al., “Atomic Layer Deposition of Copper Metal Films
from Cu(acac) 2 and Hydroquinone Reductant,”
Advanced Engineering Materials, vol. 23, no. 10, Art. no. 2100446, 2021,
doi: 10.1002/adem.202100446.'
mla: Tripathi, Tripurari Sharan, et al. “Atomic Layer Deposition of Copper Metal
Films from Cu(Acac) 2 and Hydroquinone Reductant.”
Advanced Engineering Materials, vol. 23, no. 10, 2100446, Wiley, 2021,
doi:10.1002/adem.202100446.
short: T.S. Tripathi, M. Wilken, C. Hoppe, T. de los Arcos, G. Grundmeier, A. Devi,
M. Karppinen, Advanced Engineering Materials 23 (2021).
date_created: 2022-12-21T09:30:44Z
date_updated: 2022-12-21T09:31:52Z
department:
- _id: '302'
doi: 10.1002/adem.202100446
intvolume: ' 23'
issue: '10'
keyword:
- Condensed Matter Physics
- General Materials Science
language:
- iso: eng
publication: Advanced Engineering Materials
publication_identifier:
issn:
- 1438-1656
- 1527-2648
publication_status: published
publisher: Wiley
status: public
title: Atomic Layer Deposition of Copper Metal Films from Cu(acac) 2 and
Hydroquinone Reductant
type: journal_article
user_id: '48864'
volume: 23
year: '2021'
...
---
_id: '29699'
author:
- first_name: S. Alireza
full_name: Ghasemi, S. Alireza
last_name: Ghasemi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107.
doi:10.1063/5.0037319
apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the
kinetic energy functional of non-interacting fermions. The Journal of Chemical
Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The
Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.},
year={2021}, pages={074107} }'
chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks
for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal
of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.'
ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic
energy functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.
short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
date_created: 2022-01-31T10:59:01Z
date_updated: 2022-01-31T10:59:48Z
department:
- _id: '304'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
language:
- iso: eng
page: '074107'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71692'
volume: 154
year: '2021'
...
---
_id: '33587'
abstract:
- lang: eng
text: "Abstract\r\n We performed
a virtual materials screening to identify promising topological materials for
photocatalytic water splitting under visible light irradiation. Topological compounds
were screened based on band gap, band edge energy, and thermodynamics stability
criteria. In addition, topological types for our final candidates were computed
based on electronic structures calculated usingthe hybrid density functional theory
including exact Hartree–Fock exchange. Our final list contains materials which
have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable
for water oxidation and reduction. However, the topological types of these compounds
calculated with the hybrid functional differ from those reported previously. To
that end, we discuss the importance of computational methods for the calculation
of atomic and electronic structures in materials screening processes."
article_number: '015001'
author:
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Hossein
full_name: Mirhosseini, Hossein
last_name: Mirhosseini
- first_name: Thomas D
full_name: Kühne, Thomas D
last_name: Kühne
citation:
ama: 'Ranjbar A, Mirhosseini H, Kühne TD. On topological materials as photocatalysts
for water splitting by visible light. Journal of Physics: Materials. 2021;5(1).
doi:10.1088/2515-7639/ac363d'
apa: 'Ranjbar, A., Mirhosseini, H., & Kühne, T. D. (2021). On topological materials
as photocatalysts for water splitting by visible light. Journal of Physics:
Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d'
bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials
as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d},
number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas D}, year={2021}
}'
chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological
Materials as Photocatalysts for Water Splitting by Visible Light.” Journal
of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.'
ieee: 'A. Ranjbar, H. Mirhosseini, and T. D. Kühne, “On topological materials as
photocatalysts for water splitting by visible light,” Journal of Physics: Materials,
vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.'
mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water
Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no.
1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.'
short: 'A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5
(2021).'
date_created: 2022-10-09T15:25:09Z
date_updated: 2022-10-09T15:25:19Z
department:
- _id: '613'
doi: 10.1088/2515-7639/ac363d
intvolume: ' 5'
issue: '1'
keyword:
- Condensed Matter Physics
- General Materials Science
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
publication: 'Journal of Physics: Materials'
publication_identifier:
issn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
status: public
title: On topological materials as photocatalysts for water splitting by visible light
type: journal_article
user_id: '71051'
volume: 5
year: '2021'
...
---
_id: '33643'
abstract:
- lang: eng
text: The origin of strong interactions between water molecules and porous
C2N surfaces is investigated by using a combination of model
materials, volumetric physisorption measurements, solid-state NMR spectroscopy,
and DFT calculations.
author:
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Ralf
full_name: Walczak, Ralf
last_name: Walczak
- first_name: Jan D.
full_name: Epping, Jan D.
last_name: Epping
- first_name: Sol
full_name: Youk, Sol
last_name: Youk
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
citation:
ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part
of carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti,
M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of
carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a
bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021,
title={When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials}, volume={9}, DOI={10.1039/d1ta05122a},
number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping,
Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas
and Oschatz, Martin}, year={2021}, pages={22563–22572} }'
chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K.
Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes
an Integral Part of Carbon – Combining Theory and Experiment to Understand the
Zeolite-like Water Adsorption Properties of Porous C2N Materials.”
Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.'
ieee: 'J. J. Heske et al., “When water becomes an integral part of carbon
– combining theory and experiment to understand the zeolite-like water adsorption
properties of porous C2N materials,” Journal of Materials Chemistry
A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.'
mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon
– Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption
Properties of Porous C2N Materials.” Journal of Materials Chemistry
A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.
short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti,
T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
date_created: 2022-10-10T08:08:53Z
date_updated: 2022-10-10T08:09:44Z
department:
- _id: '613'
doi: 10.1039/d1ta05122a
intvolume: ' 9'
issue: '39'
keyword:
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
- General Chemistry
language:
- iso: eng
page: 22563-22572
publication: Journal of Materials Chemistry A
publication_identifier:
issn:
- 2050-7488
- 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials
type: journal_article
user_id: '71051'
volume: 9
year: '2021'
...
---
_id: '33645'
abstract:
- lang: eng
text: AbstractVibrational sum-frequency generation
(vSFG) spectroscopy allows the study of the structure and dynamics of interfacial
systems. In the present work, we provide a simple recipe, based on a narrowband
IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional
vSFG spectrum of water molecules at the air–water interface. Using this technique,
to study the time-dependent spectral evolution of hydrogen-bonded and free water
molecules, we demonstrate that at the interface, the vibrational spectral dynamics
of the free OH bond is faster than that of the bonded OH mode.
article_number: '2456'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed
from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific
Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
apa: Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water
molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy.
Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4
bibtex: '@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial
water molecules revealed from two-dimensional vibrational sum-frequency generation
spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4},
number={12456}, journal={Scientific Reports}, publisher={Springer Science and
Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }'
chicago: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial
Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation
Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
ieee: 'D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules
revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”
Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.'
mla: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water
Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.”
Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business
Media LLC, 2021, doi:10.1038/s41598-021-81635-4.
short: D. Ojha, T. Kühne, Scientific Reports 11 (2021).
date_created: 2022-10-10T08:12:00Z
date_updated: 2022-10-10T08:12:16Z
department:
- _id: '613'
doi: 10.1038/s41598-021-81635-4
intvolume: ' 11'
issue: '1'
keyword:
- Multidisciplinary
language:
- iso: eng
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional
vibrational sum-frequency generation spectroscopy
type: journal_article
user_id: '71051'
volume: 11
year: '2021'
...
---
_id: '33644'
author:
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
- first_name: Patrick
full_name: Marx, Patrick
last_name: Marx
- first_name: Gurjot
full_name: Singh, Gurjot
last_name: Singh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Roemelt, Michael
last_name: Roemelt
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
citation:
ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence
Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical
Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty,
H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating
Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296
bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125},
DOI={10.1021/acs.jpca.0c11296},
number={3}, journal={The Journal of Physical Chemistry A}, publisher={American
Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh,
Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021},
pages={867–874} }'
chicago: 'Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt,
and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect
in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021):
867–74. https://doi.org/10.1021/acs.jpca.0c11296.'
ieee: 'S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The
Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:
10.1021/acs.jpca.0c11296.'
mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser
Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol.
125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal
of Physical Chemistry A 125 (2021) 867–874.
date_created: 2022-10-10T08:10:52Z
date_updated: 2022-10-10T08:11:18Z
department:
- _id: '613'
doi: 10.1021/acs.jpca.0c11296
intvolume: ' 125'
issue: '3'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 867-874
publication: The Journal of Physical Chemistry A
publication_identifier:
issn:
- 1089-5639
- 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '33649'
article_number: '2000269'
author:
- first_name: Jan
full_name: Kessler, Jan
id: '65425'
last_name: Kessler
orcid: 0000-0002-8705-6992
- first_name: Francesco
full_name: Calcavecchia, Francesco
last_name: Calcavecchia
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave
Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4).
doi:10.1002/adts.202000269
apa: Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations,
4(4), Article 2000269. https://doi.org/10.1002/adts.202000269
bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269},
number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley},
author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021}
}'
chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural
Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory
and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
ieee: 'J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as
Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations,
vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.'
mla: Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for
Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269,
Wiley, 2021, doi:10.1002/adts.202000269.
short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4
(2021).
date_created: 2022-10-10T08:15:23Z
date_updated: 2022-10-10T08:15:37Z
department:
- _id: '613'
doi: 10.1002/adts.202000269
intvolume: ' 4'
issue: '4'
keyword:
- Multidisciplinary
- Modeling and Simulation
- Numerical Analysis
- Statistics and Probability
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
issn:
- 2513-0390
- 2513-0390
publication_status: published
publisher: Wiley
status: public
title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
type: journal_article
user_id: '71051'
volume: 4
year: '2021'
...
---
_id: '33648'
article_number: '074107'
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7).
doi:10.1063/5.0037319
apa: Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic
energy functional of non-interacting fermions. The Journal of Chemical Physics,
154(7), Article 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi,
Alireza and Kühne, Thomas}, year={2021} }'
chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy
functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic
Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics,
vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
date_created: 2022-10-10T08:14:44Z
date_updated: 2022-10-10T08:14:57Z
department:
- _id: '613'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71051'
volume: 154
year: '2021'
...
---
_id: '33655'
abstract:
- lang: eng
text: "Abstract\r\n Dual-ion batteries
are considered to be an emerging viable energy storage technology owing to their
safety, high power capability, low cost, and scalability. Intercalation of anions
into a graphite positive electrode provides high operating voltage and improved
energy density to such dual-ion batteries. In this work, we have performed a combinatorial
study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
(PF\r\n \r\n\r\n\r\n
\ \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide
(TFSI−), via first-principles calculations. The structural
properties and energetics of the intercalation compounds are compared based on
different sizes, geometries, and the physical and chemical properties of the intercalated
anions. The staging mechanism of anion intercalation into graphite and the specific
capacities, and voltage profiles of the intercalated compounds are investigated.
A comparison regarding battery electrochemistry is also done with available experimental
observations. Our calculated intercalation energies and voltage profiles show
that the initial anion intercalation into graphite is less favorable than subsequent
ones for all the anions considered in this study. Although the effect of the size
of anions in a graphite cathode on various properties of the intercalated compounds
is not as significant as the size of cations in a graphite anode, some distinction
between the studied anions can still be made. Among the studied anions, the intercalation
compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
anions cause relatively small structural deformations of the graphite and have
the highest oxidative ability, highest onset voltage, and highest diffusion barrier
along the graphene sheets. The overall small diffusion barriers of the anions
within graphite explain the high rate capability of dual-ion batteries."
article_number: '085502'
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Gang
full_name: Wang, Gang
last_name: Wang
- first_name: Ali Shaygan
full_name: Nia, Ali Shaygan
last_name: Nia
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
of electrochemical anion intercalation into graphite. Materials Research Express.
2021;8(8). doi:10.1088/2053-1591/ac1965
apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T.
(2021). A combinatorial study of electrochemical anion intercalation into graphite.
Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965
bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965},
number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
study of electrochemical anion intercalation into graphite,” Materials Research
Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.'
mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP
Publishing, 2021, doi:10.1088/2053-1591/ac1965.
short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: ' 8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_id: '33658'
abstract:
- lang: eng
text: We demonstrate how to fully ascribe Raman peaks simulated using ab
initio molecular dynamics to specific vibrations in the structure at finite temperatures
by means of Wannier functions. Here, we adopt our newly introduced method for
the simulation of the Raman spectra in which the total polarizability of the system
is expressed as a sum over Wannier polarizabilities. The assignment is then based
on the calculation of partial Raman activities arising from self- and/or cross-correlations
between different types of Wannier functions in the system. Different types of
Wannier functions can be distinguished based on their spatial spread. To demonstrate
the predictive power of this approach, we applied it to the case of a cyclohexane
molecule in the gas phase and were able to fully assign the simulated Raman peaks.
article_number: '1212'
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite
Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule
in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212'
apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article
1212. https://doi.org/10.3390/mi12101212'
bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212},
number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar,
Pouya and Kühne, Thomas}, year={2021} }'
chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.'
ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra
at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane
Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212,
2021, doi: 10.3390/mi12101212.'
mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212,
MDPI AG, 2021, doi:10.3390/mi12101212.'
short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
date_created: 2022-10-10T08:24:47Z
date_updated: 2022-10-10T08:24:57Z
department:
- _id: '613'
doi: 10.3390/mi12101212
intvolume: ' 12'
issue: '10'
keyword:
- Electrical and Electronic Engineering
- Mechanical Engineering
- Control and Systems Engineering
language:
- iso: eng
publication: Micromachines
publication_identifier:
issn:
- 2072-666X
publication_status: published
publisher: MDPI AG
status: public
title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier
Polarizabilities: Application to Cyclohexane Molecule in Gas Phase'
type: journal_article
user_id: '71051'
volume: 12
year: '2021'
...
---
_id: '33651'
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Ivo F.
full_name: Teixeira, Ivo F.
last_name: Teixeira
- first_name: Aakash
full_name: Naik, Aakash
last_name: Naik
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Daniel
full_name: Cruz, Daniel
last_name: Cruz
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Aleksandr
full_name: Savateev, Aleksandr
last_name: Savateev
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction
Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947
apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti,
M., Savateev, A., & Kühne, T. (2021). Photocatalytic Water Splitting Reaction
Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
The Journal of Physical Chemistry C, 125(25), 13749–13758. https://doi.org/10.1021/acs.jpcc.1c03947
bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021,
title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts
of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={10.1021/acs.jpcc.1c03947},
number={25}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik,
Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev,
Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }'
chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske,
Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic
Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine
Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021):
13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.'
ieee: 'S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed
by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The
Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021,
doi: 10.1021/acs.jpcc.1c03947.'
mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed
by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The
Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society
(ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947.
short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A.
Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
date_created: 2022-10-10T08:17:26Z
date_updated: 2022-10-10T08:18:22Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.1c03947
intvolume: ' 125'
issue: '25'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 13749-13758
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: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of
Potassium Poly(heptazine imide) 2D Materials
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...