--- _id: '37944' abstract: - lang: eng text:

A Mn–PNP complex proved to be a suitable catalyst for the transfer hydrogenation of amides, carbamates, urea derivatives and even polyurethanes.

author: - first_name: Xin full_name: Liu, Xin last_name: Liu - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: https://orcid.org/0000-0001-9025-3244 citation: ama: Liu X, Werner T. Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes. Chemical Science. 2021;12(31):10590-10597. doi:10.1039/d1sc02663a apa: Liu, X., & Werner, T. (2021). Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes. Chemical Science, 12(31), 10590–10597. https://doi.org/10.1039/d1sc02663a bibtex: '@article{Liu_Werner_2021, title={Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes}, volume={12}, DOI={10.1039/d1sc02663a}, number={31}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Liu, Xin and Werner, Thomas}, year={2021}, pages={10590–10597} }' chicago: 'Liu, Xin, and Thomas Werner. “Indirect Reduction of CO2 and Recycling of Polymers by Manganese-Catalyzed Transfer Hydrogenation of Amides, Carbamates, Urea Derivatives, and Polyurethanes.” Chemical Science 12, no. 31 (2021): 10590–97. https://doi.org/10.1039/d1sc02663a.' ieee: 'X. Liu and T. Werner, “Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes,” Chemical Science, vol. 12, no. 31, pp. 10590–10597, 2021, doi: 10.1039/d1sc02663a.' mla: Liu, Xin, and Thomas Werner. “Indirect Reduction of CO2 and Recycling of Polymers by Manganese-Catalyzed Transfer Hydrogenation of Amides, Carbamates, Urea Derivatives, and Polyurethanes.” Chemical Science, vol. 12, no. 31, Royal Society of Chemistry (RSC), 2021, pp. 10590–97, doi:10.1039/d1sc02663a. short: X. Liu, T. Werner, Chemical Science 12 (2021) 10590–10597. date_created: 2023-01-22T20:24:03Z date_updated: 2025-11-10T08:49:01Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1039/d1sc02663a intvolume: ' 12' issue: '31' keyword: - T1 - T3 - CSSD language: - iso: eng page: 10590-10597 publication: Chemical Science publication_identifier: issn: - 2041-6520 - 2041-6539 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes type: journal_article user_id: '89271' volume: 12 year: '2021' ... --- _id: '37945' abstract: - lang: eng text:

PMHS proved to be a suitable terminal reductant for P(iii)/P(v) redox cycling with a methyl-substituted phosphetane as catalyst and BuOAc as solvent. The formation of water by silanol condensation was identified as main pathway of siloxane formation.

author: - first_name: Jan full_name: Tönjes, Jan last_name: Tönjes - first_name: Lars full_name: Longwitz, Lars last_name: Longwitz - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Tönjes J, Longwitz L, Werner T. Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction. Green Chemistry. 2021;23(13):4852-4857. doi:10.1039/d1gc00953b apa: Tönjes, J., Longwitz, L., & Werner, T. (2021). Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction. Green Chemistry, 23(13), 4852–4857. https://doi.org/10.1039/d1gc00953b bibtex: '@article{Tönjes_Longwitz_Werner_2021, title={Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction}, volume={23}, DOI={10.1039/d1gc00953b}, number={13}, journal={Green Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Tönjes, Jan and Longwitz, Lars and Werner, Thomas}, year={2021}, pages={4852–4857} }' chicago: 'Tönjes, Jan, Lars Longwitz, and Thomas Werner. “Poly(Methylhydrosiloxane) as a Reductant in the Catalytic Base-Free Wittig Reaction.” Green Chemistry 23, no. 13 (2021): 4852–57. https://doi.org/10.1039/d1gc00953b.' ieee: 'J. Tönjes, L. Longwitz, and T. Werner, “Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction,” Green Chemistry, vol. 23, no. 13, pp. 4852–4857, 2021, doi: 10.1039/d1gc00953b.' mla: Tönjes, Jan, et al. “Poly(Methylhydrosiloxane) as a Reductant in the Catalytic Base-Free Wittig Reaction.” Green Chemistry, vol. 23, no. 13, Royal Society of Chemistry (RSC), 2021, pp. 4852–57, doi:10.1039/d1gc00953b. short: J. Tönjes, L. Longwitz, T. Werner, Green Chemistry 23 (2021) 4852–4857. date_created: 2023-01-22T20:25:13Z date_updated: 2025-11-10T08:48:01Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1039/d1gc00953b intvolume: ' 23' issue: '13' keyword: - T2 - CSSD language: - iso: eng page: 4852-4857 publication: Green Chemistry publication_identifier: issn: - 1463-9262 - 1463-9270 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction type: journal_article user_id: '89271' volume: 23 year: '2021' ... --- _id: '62098' author: - first_name: Vivian full_name: Stefanow, Vivian last_name: Stefanow - first_name: Aiga full_name: Grandane, Aiga last_name: Grandane - first_name: Marcus full_name: Eh, Marcus last_name: Eh - first_name: Johannes full_name: Panten, Johannes last_name: Panten - first_name: Anke full_name: Spannenberg, Anke last_name: Spannenberg - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Stefanow V, Grandane A, Eh M, Panten J, Spannenberg A, Werner T. Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant. Organic Process Research & Development. 2021;25(1):89-97. doi:10.1021/acs.oprd.0c00423 apa: Stefanow, V., Grandane, A., Eh, M., Panten, J., Spannenberg, A., & Werner, T. (2021). Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant. Organic Process Research & Development, 25(1), 89–97. https://doi.org/10.1021/acs.oprd.0c00423 bibtex: '@article{Stefanow_Grandane_Eh_Panten_Spannenberg_Werner_2021, title={Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant}, volume={25}, DOI={10.1021/acs.oprd.0c00423}, number={1}, journal={Organic Process Research & Development}, publisher={American Chemical Society (ACS)}, author={Stefanow, Vivian and Grandane, Aiga and Eh, Marcus and Panten, Johannes and Spannenberg, Anke and Werner, Thomas}, year={2021}, pages={89–97} }' chicago: 'Stefanow, Vivian, Aiga Grandane, Marcus Eh, Johannes Panten, Anke Spannenberg, and Thomas Werner. “Stereoselective Synthesis of aCis-Cedrane-8,9-Diol as a Key Intermediate for an Amber Odorant.” Organic Process Research & Development 25, no. 1 (2021): 89–97. https://doi.org/10.1021/acs.oprd.0c00423.' ieee: 'V. Stefanow, A. Grandane, M. Eh, J. Panten, A. Spannenberg, and T. Werner, “Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant,” Organic Process Research & Development, vol. 25, no. 1, pp. 89–97, 2021, doi: 10.1021/acs.oprd.0c00423.' mla: Stefanow, Vivian, et al. “Stereoselective Synthesis of aCis-Cedrane-8,9-Diol as a Key Intermediate for an Amber Odorant.” Organic Process Research & Development, vol. 25, no. 1, American Chemical Society (ACS), 2021, pp. 89–97, doi:10.1021/acs.oprd.0c00423. short: V. Stefanow, A. Grandane, M. Eh, J. Panten, A. Spannenberg, T. Werner, Organic Process Research & Development 25 (2021) 89–97. date_created: 2025-11-05T15:26:05Z date_updated: 2025-11-10T08:48:33Z department: - _id: '35' - _id: '2' doi: 10.1021/acs.oprd.0c00423 intvolume: ' 25' issue: '1' keyword: - T4 - CSSD language: - iso: eng page: 89-97 publication: Organic Process Research & Development publication_identifier: issn: - 1083-6160 - 1520-586X publication_status: published publisher: American Chemical Society (ACS) status: public title: Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant type: journal_article user_id: '89271' volume: 25 year: '2021' ... --- _id: '62099' author: - first_name: Vivian full_name: Stefanow, Vivian last_name: Stefanow - first_name: Aiga full_name: Grandane, Aiga last_name: Grandane - first_name: Marcus full_name: Eh, Marcus last_name: Eh - first_name: Johannes full_name: Panten, Johannes last_name: Panten - first_name: Anke full_name: Spannenberg, Anke last_name: Spannenberg - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Stefanow V, Grandane A, Eh M, Panten J, Spannenberg A, Werner T. Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant. Organic Process Research & Development. 2021;25(1):89-97. doi:10.1021/acs.oprd.0c00423 apa: Stefanow, V., Grandane, A., Eh, M., Panten, J., Spannenberg, A., & Werner, T. (2021). Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant. Organic Process Research & Development, 25(1), 89–97. https://doi.org/10.1021/acs.oprd.0c00423 bibtex: '@article{Stefanow_Grandane_Eh_Panten_Spannenberg_Werner_2021, title={Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant}, volume={25}, DOI={10.1021/acs.oprd.0c00423}, number={1}, journal={Organic Process Research & Development}, publisher={American Chemical Society (ACS)}, author={Stefanow, Vivian and Grandane, Aiga and Eh, Marcus and Panten, Johannes and Spannenberg, Anke and Werner, Thomas}, year={2021}, pages={89–97} }' chicago: 'Stefanow, Vivian, Aiga Grandane, Marcus Eh, Johannes Panten, Anke Spannenberg, and Thomas Werner. “Stereoselective Synthesis of aCis-Cedrane-8,9-Diol as a Key Intermediate for an Amber Odorant.” Organic Process Research & Development 25, no. 1 (2021): 89–97. https://doi.org/10.1021/acs.oprd.0c00423.' ieee: 'V. Stefanow, A. Grandane, M. Eh, J. Panten, A. Spannenberg, and T. Werner, “Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant,” Organic Process Research & Development, vol. 25, no. 1, pp. 89–97, 2021, doi: 10.1021/acs.oprd.0c00423.' mla: Stefanow, Vivian, et al. “Stereoselective Synthesis of aCis-Cedrane-8,9-Diol as a Key Intermediate for an Amber Odorant.” Organic Process Research & Development, vol. 25, no. 1, American Chemical Society (ACS), 2021, pp. 89–97, doi:10.1021/acs.oprd.0c00423. short: V. Stefanow, A. Grandane, M. Eh, J. Panten, A. Spannenberg, T. Werner, Organic Process Research & Development 25 (2021) 89–97. date_created: 2025-11-05T15:28:23Z date_updated: 2025-11-10T08:49:27Z department: - _id: '35' - _id: '2' doi: 10.1021/acs.oprd.0c00423 intvolume: ' 25' issue: '1' keyword: - T4 - CSSD language: - iso: eng page: 89-97 publication: Organic Process Research & Development publication_identifier: issn: - 1083-6160 - 1520-586X publication_status: published publisher: American Chemical Society (ACS) status: public title: Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant type: journal_article user_id: '89271' volume: 25 year: '2021' ... --- _id: '37943' article_number: '112768' author: - first_name: Marisa A. full_name: Wirth, Marisa A. last_name: Wirth - first_name: Lars full_name: Longwitz, Lars last_name: Longwitz - first_name: Marion full_name: Kanwischer, Marion last_name: Kanwischer - first_name: Peter full_name: Gros, Peter last_name: Gros - first_name: Peter full_name: Leinweber, Peter last_name: Leinweber - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: https://orcid.org/0000-0001-9025-3244 citation: ama: Wirth MA, Longwitz L, Kanwischer M, Gros P, Leinweber P, Werner T. AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate. Ecotoxicology and Environmental Safety. 2021;225. doi:10.1016/j.ecoenv.2021.112768 apa: Wirth, M. A., Longwitz, L., Kanwischer, M., Gros, P., Leinweber, P., & Werner, T. (2021). AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate. Ecotoxicology and Environmental Safety, 225, Article 112768. https://doi.org/10.1016/j.ecoenv.2021.112768 bibtex: '@article{Wirth_Longwitz_Kanwischer_Gros_Leinweber_Werner_2021, title={AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate}, volume={225}, DOI={10.1016/j.ecoenv.2021.112768}, number={112768}, journal={Ecotoxicology and Environmental Safety}, publisher={Elsevier BV}, author={Wirth, Marisa A. and Longwitz, Lars and Kanwischer, Marion and Gros, Peter and Leinweber, Peter and Werner, Thomas}, year={2021} }' chicago: Wirth, Marisa A., Lars Longwitz, Marion Kanwischer, Peter Gros, Peter Leinweber, and Thomas Werner. “AMPA-15N – Synthesis and Application as Standard Compound in Traceable Degradation Studies of Glyphosate.” Ecotoxicology and Environmental Safety 225 (2021). https://doi.org/10.1016/j.ecoenv.2021.112768. ieee: 'M. A. Wirth, L. Longwitz, M. Kanwischer, P. Gros, P. Leinweber, and T. Werner, “AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate,” Ecotoxicology and Environmental Safety, vol. 225, Art. no. 112768, 2021, doi: 10.1016/j.ecoenv.2021.112768.' mla: Wirth, Marisa A., et al. “AMPA-15N – Synthesis and Application as Standard Compound in Traceable Degradation Studies of Glyphosate.” Ecotoxicology and Environmental Safety, vol. 225, 112768, Elsevier BV, 2021, doi:10.1016/j.ecoenv.2021.112768. short: M.A. Wirth, L. Longwitz, M. Kanwischer, P. Gros, P. Leinweber, T. Werner, Ecotoxicology and Environmental Safety 225 (2021). date_created: 2023-01-22T20:23:06Z date_updated: 2025-11-10T08:48:20Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1016/j.ecoenv.2021.112768 intvolume: ' 225' keyword: - T4 - CSSD language: - iso: eng publication: Ecotoxicology and Environmental Safety publication_identifier: issn: - 0147-6513 publication_status: published publisher: Elsevier BV status: public title: AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate type: journal_article user_id: '89271' volume: 225 year: '2021' ... --- _id: '37948' author: - first_name: Xin full_name: Liu, Xin last_name: Liu - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: https://orcid.org/0000-0001-9025-3244 citation: ama: Liu X, Werner T. Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides. Advanced Synthesis and Catalysis. 2021;363(4):1096-1104. doi:10.1002/adsc.202001209 apa: Liu, X., & Werner, T. (2021). Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides. Advanced Synthesis and Catalysis, 363(4), 1096–1104. https://doi.org/10.1002/adsc.202001209 bibtex: '@article{Liu_Werner_2021, title={Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides}, volume={363}, DOI={10.1002/adsc.202001209}, number={4}, journal={Advanced Synthesis and Catalysis}, publisher={Wiley}, author={Liu, Xin and Werner, Thomas}, year={2021}, pages={1096–1104} }' chicago: 'Liu, Xin, and Thomas Werner. “Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides.” Advanced Synthesis and Catalysis 363, no. 4 (2021): 1096–1104. https://doi.org/10.1002/adsc.202001209.' ieee: 'X. Liu and T. Werner, “Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides,” Advanced Synthesis and Catalysis, vol. 363, no. 4, pp. 1096–1104, 2021, doi: 10.1002/adsc.202001209.' mla: Liu, Xin, and Thomas Werner. “Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides.” Advanced Synthesis and Catalysis, vol. 363, no. 4, Wiley, 2021, pp. 1096–104, doi:10.1002/adsc.202001209. short: X. Liu, T. Werner, Advanced Synthesis and Catalysis 363 (2021) 1096–1104. date_created: 2023-01-22T20:30:29Z date_updated: 2025-11-10T08:48:47Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1002/adsc.202001209 extern: '1' intvolume: ' 363' issue: '4' keyword: - T1 - T3 - CSSD language: - iso: eng page: 1096-1104 publication: Advanced Synthesis and Catalysis publication_identifier: issn: - 1615-4150 - 1615-4169 publication_status: published publisher: Wiley status: public title: Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides type: journal_article user_id: '89271' volume: 363 year: '2021' ... --- _id: '62803' abstract: - lang: eng text: The aim to produce highly active, selective, and long-lived electrocatalysts by design drives major research efforts toward gaining fundamental understanding of the relationship between material properties and their catalytic performance. Surface characterization tools enable to assess atomic scale information on the complexity of electrocatalyst materials. Advancing electrochemical methodologies to adequately characterize such systems was less of a research focus point. In this Review, we shed light on the ability to gain fundamental insights into electrocatalysis from a complementary perspective and establish corresponding design strategies. These may rely on adopting the perceptions and models of other subareas of electrochemistry, such as corrosion, battery research, or electrodeposition. Concepts on how to account for and improve mass transport, manage gas bubble release, or exploit magnetic fields are highlighted in this respect. Particular attention is paid to deriving design strategies for nanoelectrocatalysts, which is often impeded, as structural and physical material properties are buried in electrochemical data of whole electrodes or even devices. Thus, a second major approach focuses on overcoming this difference in the considered level of complexity by methods of single-entity electrochemistry. The gained understanding of intrinsic catalyst performance may allow to rationally advance design concepts with increased complexity, such as three-dimensional electrode architectures. Many materials undergo structural changes upon formation of the working catalyst. Accordingly, developing “precatalysts” with low hindrance of the electrochemical transformation to the active catalyst is suggested as a final design strategy. article_type: review author: - first_name: Julia full_name: Linnemann, Julia id: '116779' last_name: Linnemann orcid: 0000-0001-6883-5424 - first_name: Kannasoot full_name: Kanokkanchana, Kannasoot last_name: Kanokkanchana - first_name: Kristina full_name: Tschulik, Kristina last_name: Tschulik citation: ama: Linnemann J, Kanokkanchana K, Tschulik K. Design Strategies for Electrocatalysts from an Electrochemist’s Perspective. ACS Catalysis. 2021;11(9):5318-5346. doi:10.1021/acscatal.0c04118 apa: Linnemann, J., Kanokkanchana, K., & Tschulik, K. (2021). Design Strategies for Electrocatalysts from an Electrochemist’s Perspective. ACS Catalysis, 11(9), 5318–5346. https://doi.org/10.1021/acscatal.0c04118 bibtex: '@article{Linnemann_Kanokkanchana_Tschulik_2021, title={Design Strategies for Electrocatalysts from an Electrochemist’s Perspective}, volume={11}, DOI={10.1021/acscatal.0c04118}, number={9}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Linnemann, Julia and Kanokkanchana, Kannasoot and Tschulik, Kristina}, year={2021}, pages={5318–5346} }' chicago: 'Linnemann, Julia, Kannasoot Kanokkanchana, and Kristina Tschulik. “Design Strategies for Electrocatalysts from an Electrochemist’s Perspective.” ACS Catalysis 11, no. 9 (2021): 5318–46. https://doi.org/10.1021/acscatal.0c04118.' ieee: 'J. Linnemann, K. Kanokkanchana, and K. Tschulik, “Design Strategies for Electrocatalysts from an Electrochemist’s Perspective,” ACS Catalysis, vol. 11, no. 9, pp. 5318–5346, 2021, doi: 10.1021/acscatal.0c04118.' mla: Linnemann, Julia, et al. “Design Strategies for Electrocatalysts from an Electrochemist’s Perspective.” ACS Catalysis, vol. 11, no. 9, American Chemical Society (ACS), 2021, pp. 5318–46, doi:10.1021/acscatal.0c04118. short: J. Linnemann, K. Kanokkanchana, K. Tschulik, ACS Catalysis 11 (2021) 5318–5346. date_created: 2025-12-03T15:31:28Z date_updated: 2025-12-03T16:32:18Z department: - _id: '985' doi: 10.1021/acscatal.0c04118 extern: '1' intvolume: ' 11' issue: '9' keyword: - electrocatalysis language: - iso: eng main_file_link: - open_access: '1' url: https://pubs.acs.org/doi/full/10.1021/acscatal.0c04118 oa: '1' page: 5318-5346 publication: ACS Catalysis publication_identifier: issn: - 2155-5435 - 2155-5435 publication_status: published publisher: American Chemical Society (ACS) quality_controlled: '1' status: public title: Design Strategies for Electrocatalysts from an Electrochemist’s Perspective type: journal_article user_id: '116779' volume: 11 year: '2021' ... --- _id: '62806' abstract: - lang: eng text: The electrical double‐layer plays a key role in important interfacial electrochemical processes from catalysis to energy storage and corrosion. Therefore, understanding its structure is crucial for the progress of sustainable technologies. We extract new physico‐chemical information on the capacitance and structure of the electrical double‐layer of platinum and gold nanoparticles at the molecular level, employing single nanoparticle electrochemistry. The charge storage ability of the solid/liquid interface is larger by one order‐of‐magnitude than predicted by the traditional mean‐field models of the double‐layer such as the Gouy–Chapman–Stern model. Performing molecular dynamics simulations, we investigate the possible relationship between the measured high capacitance and adsorption strength of the water adlayer formed at the metal surface. These insights may launch the active tuning of solid–solvent and solvent–solvent interactions as an innovative design strategy to transform energy technologies towards superior performance and sustainability. article_number: e202112679 article_type: original author: - first_name: Mahnaz full_name: Azimzadeh Sani, Mahnaz last_name: Azimzadeh Sani - first_name: Nicholas G. full_name: Pavlopoulos, Nicholas G. last_name: Pavlopoulos - first_name: Simone full_name: Pezzotti, Simone last_name: Pezzotti - first_name: Alessandra full_name: Serva, Alessandra last_name: Serva - first_name: Paolo full_name: Cignoni, Paolo last_name: Cignoni - first_name: Julia full_name: Linnemann, Julia id: '116779' last_name: Linnemann orcid: 0000-0001-6883-5424 - first_name: Mathieu full_name: Salanne, Mathieu last_name: Salanne - first_name: Marie‐Pierre full_name: Gaigeot, Marie‐Pierre last_name: Gaigeot - first_name: Kristina full_name: Tschulik, Kristina last_name: Tschulik citation: ama: 'Azimzadeh Sani M, Pavlopoulos NG, Pezzotti S, et al. Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer. Angewandte Chemie International Edition. 2021;61(5). doi:10.1002/anie.202112679' apa: 'Azimzadeh Sani, M., Pavlopoulos, N. G., Pezzotti, S., Serva, A., Cignoni, P., Linnemann, J., Salanne, M., Gaigeot, M., & Tschulik, K. (2021). Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer. Angewandte Chemie International Edition, 61(5), Article e202112679. https://doi.org/10.1002/anie.202112679' bibtex: '@article{Azimzadeh Sani_Pavlopoulos_Pezzotti_Serva_Cignoni_Linnemann_Salanne_Gaigeot_Tschulik_2021, title={Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer}, volume={61}, DOI={10.1002/anie.202112679}, number={5e202112679}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Azimzadeh Sani, Mahnaz and Pavlopoulos, Nicholas G. and Pezzotti, Simone and Serva, Alessandra and Cignoni, Paolo and Linnemann, Julia and Salanne, Mathieu and Gaigeot, Marie‐Pierre and Tschulik, Kristina}, year={2021} }' chicago: 'Azimzadeh Sani, Mahnaz, Nicholas G. Pavlopoulos, Simone Pezzotti, Alessandra Serva, Paolo Cignoni, Julia Linnemann, Mathieu Salanne, Marie‐Pierre Gaigeot, and Kristina Tschulik. “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer.” Angewandte Chemie International Edition 61, no. 5 (2021). https://doi.org/10.1002/anie.202112679.' ieee: 'M. Azimzadeh Sani et al., “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer,” Angewandte Chemie International Edition, vol. 61, no. 5, Art. no. e202112679, 2021, doi: 10.1002/anie.202112679.' mla: 'Azimzadeh Sani, Mahnaz, et al. “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer.” Angewandte Chemie International Edition, vol. 61, no. 5, e202112679, Wiley, 2021, doi:10.1002/anie.202112679.' short: M. Azimzadeh Sani, N.G. Pavlopoulos, S. Pezzotti, A. Serva, P. Cignoni, J. Linnemann, M. Salanne, M. Gaigeot, K. Tschulik, Angewandte Chemie International Edition 61 (2021). date_created: 2025-12-03T15:39:25Z date_updated: 2025-12-03T16:31:54Z department: - _id: '985' doi: 10.1002/anie.202112679 extern: '1' intvolume: ' 61' issue: '5' keyword: - single-entity electrochemistry - electrical double layer - supercapacitor - nanoparticles language: - iso: eng main_file_link: - open_access: '1' oa: '1' publication: Angewandte Chemie International Edition publication_identifier: issn: - 1433-7851 - 1521-3773 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: 'Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer' type: journal_article user_id: '116779' volume: 61 year: '2021' ... --- _id: '62805' abstract: - lang: eng text: Single-entity electrochemistry allows for assessing electrocatalytic activities of individual material entities such as nanoparticles (NPs). Thus, it becomes possible to consider intrinsic electrochemical properties of nanocatalysts when researching how activity relates to physical and structural material properties. Conversely, conventional electrochemical techniques provide a normalized sum current referring to a huge ensemble of NPs constituting, along with additives (e.g., binders), a complete catalyst-coated electrode. Accordingly, recording electrocatalytic responses of single NPs avoids interferences of ensemble effects and reduces the complexity of electrocatalytic processes, thus enabling detailed description and modelling. Herein, we present insights into the oxygen evolution catalysis at individual cubic Co3O4 NPs impacting microelectrodes of different support materials. Simulating diffusion at supported nanocubes, measured step current signals can be analyzed, providing edge lengths, corresponding size distributions, and interference-free turnover frequencies. The provided nano-impact investigation of (electro-)catalyst-support effects contradicts assumptions on a low number of highly active sites. article_number: '13137' article_type: original author: - first_name: Zhibin full_name: Liu, Zhibin last_name: Liu - first_name: Manuel full_name: Corva, Manuel last_name: Corva - first_name: Hatem M. A. full_name: Amin, Hatem M. A. last_name: Amin - first_name: Niclas full_name: Blanc, Niclas last_name: Blanc - first_name: Julia full_name: Linnemann, Julia id: '116779' last_name: Linnemann orcid: 0000-0001-6883-5424 - first_name: Kristina full_name: Tschulik, Kristina last_name: Tschulik citation: ama: 'Liu Z, Corva M, Amin HMA, Blanc N, Linnemann J, Tschulik K. Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects. International Journal of Molecular Sciences. 2021;22(23). doi:10.3390/ijms222313137' apa: 'Liu, Z., Corva, M., Amin, H. M. A., Blanc, N., Linnemann, J., & Tschulik, K. (2021). Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects. International Journal of Molecular Sciences, 22(23), Article 13137. https://doi.org/10.3390/ijms222313137' bibtex: '@article{Liu_Corva_Amin_Blanc_Linnemann_Tschulik_2021, title={Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects}, volume={22}, DOI={10.3390/ijms222313137}, number={2313137}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Liu, Zhibin and Corva, Manuel and Amin, Hatem M. A. and Blanc, Niclas and Linnemann, Julia and Tschulik, Kristina}, year={2021} }' chicago: 'Liu, Zhibin, Manuel Corva, Hatem M. A. Amin, Niclas Blanc, Julia Linnemann, and Kristina Tschulik. “Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects.” International Journal of Molecular Sciences 22, no. 23 (2021). https://doi.org/10.3390/ijms222313137.' ieee: 'Z. Liu, M. Corva, H. M. A. Amin, N. Blanc, J. Linnemann, and K. Tschulik, “Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects,” International Journal of Molecular Sciences, vol. 22, no. 23, Art. no. 13137, 2021, doi: 10.3390/ijms222313137.' mla: 'Liu, Zhibin, et al. “Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects.” International Journal of Molecular Sciences, vol. 22, no. 23, 13137, MDPI AG, 2021, doi:10.3390/ijms222313137.' short: Z. Liu, M. Corva, H.M.A. Amin, N. Blanc, J. Linnemann, K. Tschulik, International Journal of Molecular Sciences 22 (2021). date_created: 2025-12-03T15:35:52Z date_updated: 2025-12-03T16:52:35Z department: - _id: '985' doi: 10.3390/ijms222313137 extern: '1' intvolume: ' 22' issue: '23' keyword: - electrocatalysis - oxygen evolution reaction - cobalt spinel - single-entity electrochemistry language: - iso: eng main_file_link: - open_access: '1' oa: '1' publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: 'Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects' type: journal_article user_id: '116779' volume: 22 year: '2021' ... --- _id: '23733' author: - first_name: Pascal full_name: Pollmeier, Pascal id: '44191' last_name: Pollmeier - first_name: Sabine full_name: Fechner, Sabine id: '54823' last_name: Fechner orcid: 0000-0001-5645-5870 citation: ama: 'Pollmeier P, Fechner S. Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht. In: Kubsch M, Sorge S, Arnold J, Graulich N, eds. Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken. Waxmann; 2021:150-154. doi:10.31244/9783830993490' apa: Pollmeier, P., & Fechner, S. (2021). Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht. In M. Kubsch, S. Sorge, J. Arnold, & N. Graulich (Eds.), Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken (pp. 150–154). Waxmann. https://doi.org/10.31244/9783830993490 bibtex: '@inbook{Pollmeier_Fechner_2021, title={Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht}, DOI={10.31244/9783830993490}, booktitle={Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken}, publisher={Waxmann}, author={Pollmeier, Pascal and Fechner, Sabine}, editor={Kubsch, Marcus and Sorge, Stefan and Arnold, Julia and Graulich, Nicole}, year={2021}, pages={150–154} }' chicago: Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” In Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken, edited by Marcus Kubsch, Stefan Sorge, Julia Arnold, and Nicole Graulich, 150–54. Waxmann, 2021. https://doi.org/10.31244/9783830993490. ieee: P. Pollmeier and S. Fechner, “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht,” in Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken, M. Kubsch, S. Sorge, J. Arnold, and N. Graulich, Eds. Waxmann, 2021, pp. 150–154. mla: Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken, edited by Marcus Kubsch et al., Waxmann, 2021, pp. 150–54, doi:10.31244/9783830993490. short: 'P. Pollmeier, S. Fechner, in: M. Kubsch, S. Sorge, J. Arnold, N. Graulich (Eds.), Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken, Waxmann, 2021, pp. 150–154.' date_created: 2021-09-03T09:41:21Z date_updated: 2025-12-03T18:02:50Z department: - _id: '386' - _id: '33' doi: 10.31244/9783830993490 editor: - first_name: Marcus full_name: Kubsch, Marcus last_name: Kubsch - first_name: Stefan full_name: Sorge, Stefan last_name: Sorge - first_name: Julia full_name: Arnold, Julia last_name: Arnold - first_name: Nicole full_name: Graulich, Nicole last_name: Graulich language: - iso: ger main_file_link: - open_access: '1' url: https://www.waxmann.com/shop/download?tx_p2waxmann_download%5Baction%5D=download&tx_p2waxmann_download%5Bbuchnr%5D=4349&tx_p2waxmann_download%5Bcontroller%5D=Zeitschrift&cHash=4ac498ffa50e3b0ac5dff4f160ffbc85 oa: '1' page: 150-154 publication: Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken publication_identifier: isbn: - '9783830943495' publication_status: published publisher: Waxmann status: public title: Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht type: book_chapter user_id: '54823' year: '2021' ... --- _id: '27071' author: - first_name: Pascal full_name: Pollmeier, Pascal id: '44191' last_name: Pollmeier - first_name: Sabine full_name: Fechner, Sabine id: '54823' last_name: Fechner orcid: 0000-0001-5645-5870 citation: ama: 'Pollmeier P, Fechner S. Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten. In: Caruso C, Harteis C, Gröschner A, eds. Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken. Springer Fachmedien; 2021. doi:10.1007/978-3-658-32568-8_16' apa: Pollmeier, P., & Fechner, S. (2021). Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten. In C. Caruso, C. Harteis, & A. Gröschner (Eds.), Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken. Springer Fachmedien. https://doi.org/10.1007/978-3-658-32568-8_16 bibtex: '@inbook{Pollmeier_Fechner_2021, place={Wiesbaden}, title={Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten}, DOI={10.1007/978-3-658-32568-8_16}, booktitle={Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken}, publisher={Springer Fachmedien}, author={Pollmeier, Pascal and Fechner, Sabine}, editor={Caruso, Carina and Harteis, Christian and Gröschner, Alexander}, year={2021} }' chicago: 'Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten.” In Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, edited by Carina Caruso, Christian Harteis, and Alexander Gröschner. Wiesbaden: Springer Fachmedien, 2021. https://doi.org/10.1007/978-3-658-32568-8_16.' ieee: 'P. Pollmeier and S. Fechner, “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten,” in Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, C. Caruso, C. Harteis, and A. Gröschner, Eds. Wiesbaden: Springer Fachmedien, 2021.' mla: Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten.” Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, edited by Carina Caruso et al., Springer Fachmedien, 2021, doi:10.1007/978-3-658-32568-8_16. short: 'P. Pollmeier, S. Fechner, in: C. Caruso, C. Harteis, A. Gröschner (Eds.), Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, Springer Fachmedien, Wiesbaden, 2021.' date_created: 2021-11-02T21:05:48Z date_updated: 2025-12-03T18:13:33Z department: - _id: '386' - _id: '33' doi: 10.1007/978-3-658-32568-8_16 editor: - first_name: Carina full_name: Caruso, Carina last_name: Caruso - first_name: 'Christian ' full_name: 'Harteis, Christian ' last_name: Harteis - first_name: Alexander full_name: Gröschner, Alexander last_name: Gröschner language: - iso: ger place: Wiesbaden publication: Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken publication_identifier: issn: - 2524-8677 - 2524-8685 publication_status: published publisher: Springer Fachmedien quality_controlled: '1' status: public title: Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten type: book_chapter user_id: '54823' year: '2021' ... --- _id: '24935' author: - first_name: Anna full_name: Bauer, Anna id: '24755' last_name: Bauer orcid: 0000-0002-1742-3099 - first_name: Marc full_name: Sacher, Marc id: '26883' last_name: Sacher orcid: 0000-0001-6217-336X - first_name: Sebastian full_name: Habig, Sebastian last_name: Habig - first_name: Sabine full_name: Fechner, Sabine id: '54823' last_name: Fechner orcid: 0000-0001-5645-5870 citation: ama: 'Bauer A, Sacher M, Habig S, Fechner S. Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften. In: Neiske I, Osthushenrich J, Schaper N, Trier U, Vöing N, eds. Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre. Vol 3. Hochschulbildung: Lehre und Forschung. transcript Verlag; 2021:155-168. doi:DOI: 10.14361/9783839456903-011' apa: 'Bauer, A., Sacher, M., Habig, S., & Fechner, S. (2021). Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften. In I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, & N. Vöing (Eds.), Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre (Vol. 3, pp. 155–168). transcript Verlag. https://doi.org/DOI: 10.14361/9783839456903-011' bibtex: '@inbook{Bauer_Sacher_Habig_Fechner_2021, place={Bielefeld}, series={Hochschulbildung: Lehre und Forschung}, title={Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften}, volume={3}, DOI={DOI: 10.14361/9783839456903-011}, booktitle={Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre}, publisher={ transcript Verlag}, author={Bauer, Anna and Sacher, Marc and Habig, Sebastian and Fechner, Sabine}, editor={Neiske, Iris and Osthushenrich, Judith and Schaper, Niclas and Trier, Ulrike and Vöing, Nerea}, year={2021}, pages={155–168}, collection={Hochschulbildung: Lehre und Forschung} }' chicago: 'Bauer, Anna, Marc Sacher, Sebastian Habig, and Sabine Fechner. “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften.” In Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre, edited by Iris Neiske, Judith Osthushenrich, Niclas Schaper, Ulrike Trier, and Nerea Vöing, 3:155–68. Hochschulbildung: Lehre und Forschung. Bielefeld: transcript Verlag, 2021. https://doi.org/DOI: 10.14361/9783839456903-011.' ieee: 'A. Bauer, M. Sacher, S. Habig, and S. Fechner, “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften,” in Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre, vol. 3, I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, and N. Vöing, Eds. Bielefeld: transcript Verlag, 2021, pp. 155–168.' mla: 'Bauer, Anna, et al. “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften.” Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre, edited by Iris Neiske et al., vol. 3, transcript Verlag, 2021, pp. 155–68, doi:DOI: 10.14361/9783839456903-011.' short: 'A. Bauer, M. Sacher, S. Habig, S. Fechner, in: I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, N. Vöing (Eds.), Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre, transcript Verlag, Bielefeld, 2021, pp. 155–168.' date_created: 2021-09-23T12:12:49Z date_updated: 2025-12-03T21:39:53Z department: - _id: '576' - _id: '299' - _id: '386' doi: 'DOI: 10.14361/9783839456903-011' editor: - first_name: Iris full_name: Neiske, Iris last_name: Neiske - first_name: Judith full_name: Osthushenrich, Judith last_name: Osthushenrich - first_name: Niclas full_name: Schaper, Niclas last_name: Schaper - first_name: Ulrike full_name: Trier, Ulrike last_name: Trier - first_name: Nerea full_name: Vöing, Nerea last_name: Vöing intvolume: ' 3' language: - iso: ger main_file_link: - open_access: '1' url: https://www.transcript-verlag.de/978-3-8376-5690-9/hochschule-auf-abstand/ oa: '1' page: 155-168 place: Bielefeld publication: Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre publication_status: published publisher: ' transcript Verlag' quality_controlled: '1' series_title: 'Hochschulbildung: Lehre und Forschung' status: public title: Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften type: book_chapter user_id: '54823' volume: 3 year: '2021' ... --- _id: '62851' abstract: - lang: eng text: To reduce high-level radiotoxic waste generated by nuclear power plants, highly selective separation agents for minor actinides are mandatory. The mixed N,O-donor ligand N,N,N′,N′-tetrakis[(6-carboxypyridin-2-yl)methyl]ethylenediamine (H4TPAEN; 1) has shown good performance as a masking agent in Am3+/Eu3+ separation studies. Adjustments on the pyridyl backbone to raise the hydrophilicity led to a decrease in selectivity and a decrease in M3+–Nam interactions. An enhanced basicity of the pyridyl N-donors was given as a cause. In this work, we examine whether a decrease in O-donor basicity can promote the M3+–Nam interactions. Therefore, we replace the deprotonated “charged” carboxylic acid groups of TPAEN4– by neutral amide groups and introduce N,N,N′,N’-tetrakis[(6-N″,N′′-diethylcarbamoylpyridin-2-yl)methyl]ethylenediamine (TPAMEN; 2) as a new ligand. TPAMEN was crystallized with Eu(OTf)3 and Eu(NO3)3·6H2O to form positively charged 1:1 [Eu(TPAMEN)]3+ complexes in the solid state. Alterations in the M–O/N bond distances are compared to [Eu(TPAEN)]− and investigated by DFT calculations to expose the differences in charge/energy density distributions at europium(III) and the donor functionalities of the TPAEN4– and TPAMEN. On the basis of estimations of the bond orders, atomic charges spin populations, and density of states in the Eu and potential Am and Cm complexes, the specific contributions of the donor–metal interaction are analyzed. The prediction of complex formation energy differences for the [M(TPAEN)]− and [M(TPAMEN)]3+ (M3+ = Eu3+, Am3+) complexes provide an outlook on the potential performance of TPAMEN in Am3+/Eu3+ separation. author: - first_name: Kathleen full_name: Schnaars, Kathleen id: '117735' last_name: Schnaars - first_name: Masashi full_name: Kaneko, Masashi last_name: Kaneko - first_name: Kiyoshi full_name: Fujisawa, Kiyoshi last_name: Fujisawa citation: ama: Schnaars K, Kaneko M, Fujisawa K. Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex. Inorganic Chemistry. 2021;60(4):2477-2491. doi:10.1021/acs.inorgchem.0c03405 apa: Schnaars, K., Kaneko, M., & Fujisawa, K. (2021). Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex. Inorganic Chemistry, 60(4), 2477–2491. https://doi.org/10.1021/acs.inorgchem.0c03405 bibtex: '@article{Schnaars_Kaneko_Fujisawa_2021, title={Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex}, volume={60}, DOI={10.1021/acs.inorgchem.0c03405}, number={4}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Schnaars, Kathleen and Kaneko, Masashi and Fujisawa, Kiyoshi}, year={2021}, pages={2477–2491} }' chicago: 'Schnaars, Kathleen, Masashi Kaneko, and Kiyoshi Fujisawa. “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex.” Inorganic Chemistry 60, no. 4 (2021): 2477–91. https://doi.org/10.1021/acs.inorgchem.0c03405.' ieee: 'K. Schnaars, M. Kaneko, and K. Fujisawa, “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex,” Inorganic Chemistry, vol. 60, no. 4, pp. 2477–2491, 2021, doi: 10.1021/acs.inorgchem.0c03405.' mla: Schnaars, Kathleen, et al. “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex.” Inorganic Chemistry, vol. 60, no. 4, American Chemical Society (ACS), 2021, pp. 2477–91, doi:10.1021/acs.inorgchem.0c03405. short: K. Schnaars, M. Kaneko, K. Fujisawa, Inorganic Chemistry 60 (2021) 2477–2491. date_created: 2025-12-04T12:06:36Z date_updated: 2025-12-04T12:19:31Z department: - _id: '985' doi: 10.1021/acs.inorgchem.0c03405 extern: '1' intvolume: ' 60' issue: '4' language: - iso: eng page: 2477-2491 publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) quality_controlled: '1' status: public title: Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex type: journal_article user_id: '117735' volume: 60 year: '2021' ... --- _id: '62965' author: - first_name: Pascal full_name: Pollmeier, Pascal id: '44191' last_name: Pollmeier citation: ama: 'Pollmeier P. Epistemological enhancement through confrontation with anomalous data. In: ; 2021.' apa: Pollmeier, P. (2021). Epistemological enhancement through confrontation with anomalous data. Summerschool of The European Science Education Research Association, digital. bibtex: '@inproceedings{Pollmeier_2021, title={Epistemological enhancement through confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }' chicago: Pollmeier, Pascal. “Epistemological Enhancement through Confrontation with Anomalous Data,” 2021. ieee: P. Pollmeier, “Epistemological enhancement through confrontation with anomalous data,” presented at the Summerschool of The European Science Education Research Association, digital, 2021. mla: Pollmeier, Pascal. Epistemological Enhancement through Confrontation with Anomalous Data. 2021. short: 'P. Pollmeier, in: 2021.' conference: location: digital name: Summerschool of The European Science Education Research Association date_created: 2025-12-08T09:48:49Z date_updated: 2025-12-08T09:48:52Z department: - _id: '386' keyword: - Epistemologie - Mentale Modelle - Daten - Auswertung - Experiment language: - iso: eng status: public title: Epistemological enhancement through confrontation with anomalous data type: conference_abstract user_id: '44191' year: '2021' ... --- _id: '62960' author: - first_name: Pascal full_name: Pollmeier, Pascal id: '44191' last_name: Pollmeier citation: ama: 'Pollmeier P. Epistemological enhancement t hrough confrontation with anomalous data. In: ; 2021.' apa: Pollmeier, P. (2021). Epistemological enhancement t hrough confrontation with anomalous data. Summerschool of The European Science Education Research Association, digital. bibtex: '@inproceedings{Pollmeier_2021, title={Epistemological enhancement t hrough confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }' chicago: Pollmeier, Pascal. “Epistemological Enhancement t Hrough Confrontation with Anomalous Data,” 2021. ieee: P. Pollmeier, “Epistemological enhancement t hrough confrontation with anomalous data,” presented at the Summerschool of The European Science Education Research Association, digital, 2021. mla: Pollmeier, Pascal. Epistemological Enhancement t Hrough Confrontation with Anomalous Data. 2021. short: 'P. Pollmeier, in: 2021.' conference: location: digital name: Summerschool of The European Science Education Research Association date_created: 2025-12-08T09:42:20Z date_updated: 2025-12-08T09:42:23Z department: - _id: '386' keyword: - Epistemologie - Daten - anomale Daten language: - iso: eng status: public title: Epistemological enhancement t hrough confrontation with anomalous data type: conference_abstract user_id: '44191' year: '2021' ... --- _id: '23758' author: - first_name: Hendrik full_name: Peeters, Hendrik id: '49942' last_name: Peeters orcid: https://orcid.org/ 0000-0002-7143-3781 - first_name: Sebastian full_name: Habig, Sebastian last_name: Habig - first_name: Sabine full_name: Fechner, Sabine id: '54823' last_name: Fechner orcid: 0000-0001-5645-5870 citation: ama: 'Peeters H, Habig S, Fechner S. Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung. In: Habig S, ed. Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?. Vol 41. ; 2021:613-616.' apa: Peeters, H., Habig, S., & Fechner, S. (2021). Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung. In S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch? (Vol. 41, pp. 613–616). bibtex: '@inproceedings{Peeters_Habig_Fechner_2021, title={Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung}, volume={41}, booktitle={Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?}, author={Peeters, Hendrik and Habig, Sebastian and Fechner, Sabine}, editor={Habig, Sebastian}, year={2021}, pages={613–616} }' chicago: Peeters, Hendrik, Sebastian Habig, and Sabine Fechner. “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung.” In Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, edited by Sebastian Habig, 41:613–16, 2021. ieee: H. Peeters, S. Habig, and S. Fechner, “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung,” in Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, vol. 41, pp. 613–616. mla: Peeters, Hendrik, et al. “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung.” Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, edited by Sebastian Habig, vol. 41, 2021, pp. 613–16. short: 'H. Peeters, S. Habig, S. Fechner, in: S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, pp. 613–616.' date_created: 2021-09-03T12:52:28Z date_updated: 2025-12-11T13:39:13Z department: - _id: '386' - _id: '33' editor: - first_name: Sebastian full_name: Habig, Sebastian last_name: Habig intvolume: ' 41' keyword: - digitale Medien language: - iso: ger main_file_link: - open_access: '1' url: https://www.gdcp-ev.de/wp-content/tb2021/TB2021_613_Peeters.pdf oa: '1' page: 613-616 publication: Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch? status: public title: Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung type: conference user_id: '54823' volume: 41 year: '2021' ... --- _id: '64895' abstract: - lang: eng text: AbstractElektrochemische Synthese – Naturstoffe und deren Synthese – photokatalytische Redoxchemie – Farbstoffe – Nanostrukturen – Wirkstoffe – asymmetrische Katalyse und mehr. author: - first_name: Jan full_name: Paradies, Jan id: '53339' last_name: Paradies orcid: 0000-0002-3698-668X - first_name: Jennifer full_name: Andexer, Jennifer last_name: Andexer - first_name: Uwe full_name: Beifuss, Uwe last_name: Beifuss - first_name: Florian full_name: Beuerle, Florian last_name: Beuerle - first_name: Malte full_name: Brasholz, Malte last_name: Brasholz - first_name: Rolf full_name: Breinbauer, Rolf last_name: Breinbauer - first_name: Martin full_name: Ernst, Martin last_name: Ernst - first_name: Ruth full_name: Ganardi, Ruth last_name: Ganardi - first_name: Tobias A. M. full_name: Gulder, Tobias A. M. last_name: Gulder - first_name: Wolfgang full_name: Hüttel, Wolfgang last_name: Hüttel - first_name: Stephanie full_name: Kath‐Schorr, Stephanie last_name: Kath‐Schorr - first_name: Karsten full_name: Körber, Karsten last_name: Körber - first_name: Markus full_name: Kordes, Markus last_name: Kordes - first_name: Matthias full_name: Lehmann, Matthias last_name: Lehmann - first_name: Thomas full_name: Lindel, Thomas last_name: Lindel - first_name: Burkhard full_name: Luy, Burkhard last_name: Luy - first_name: Christian full_name: Mück‐Lichtenfeld, Christian last_name: Mück‐Lichtenfeld - first_name: Claudia full_name: Muhle‐Goll, Claudia last_name: Muhle‐Goll - first_name: Jochen full_name: Niemeyer, Jochen last_name: Niemeyer - first_name: Roland full_name: Pfau, Roland last_name: Pfau - first_name: Jörg full_name: Pietruszka, Jörg last_name: Pietruszka - first_name: Johannes L. full_name: Röckl, Johannes L. last_name: Röckl - first_name: Norbert full_name: Schaschke, Norbert last_name: Schaschke - first_name: Mathias O. full_name: Senge, Mathias O. last_name: Senge - first_name: Bernd F. full_name: Straub, Bernd F. last_name: Straub - first_name: Siegfried R. full_name: Waldvogel, Siegfried R. last_name: Waldvogel - first_name: Thomas full_name: Werner, Thomas last_name: Werner - first_name: Daniel B. full_name: Werz, Daniel B. last_name: Werz - first_name: Christian full_name: Winter, Christian last_name: Winter citation: ama: Paradies J, Andexer J, Beifuss U, et al. Organische Chemie. Nachrichten aus der Chemie. 2021;69(3):38-68. doi:10.1002/nadc.20214105947 apa: Paradies, J., Andexer, J., Beifuss, U., Beuerle, F., Brasholz, M., Breinbauer, R., Ernst, M., Ganardi, R., Gulder, T. A. M., Hüttel, W., Kath‐Schorr, S., Körber, K., Kordes, M., Lehmann, M., Lindel, T., Luy, B., Mück‐Lichtenfeld, C., Muhle‐Goll, C., Niemeyer, J., … Winter, C. (2021). Organische Chemie. Nachrichten Aus Der Chemie, 69(3), 38–68. https://doi.org/10.1002/nadc.20214105947 bibtex: '@article{Paradies_Andexer_Beifuss_Beuerle_Brasholz_Breinbauer_Ernst_Ganardi_Gulder_Hüttel_et al._2021, title={Organische Chemie}, volume={69}, DOI={10.1002/nadc.20214105947}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Paradies, Jan and Andexer, Jennifer and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Ganardi, Ruth and Gulder, Tobias A. M. and Hüttel, Wolfgang and et al.}, year={2021}, pages={38–68} }' chicago: 'Paradies, Jan, Jennifer Andexer, Uwe Beifuss, Florian Beuerle, Malte Brasholz, Rolf Breinbauer, Martin Ernst, et al. “Organische Chemie.” Nachrichten Aus Der Chemie 69, no. 3 (2021): 38–68. https://doi.org/10.1002/nadc.20214105947.' ieee: 'J. Paradies et al., “Organische Chemie,” Nachrichten aus der Chemie, vol. 69, no. 3, pp. 38–68, 2021, doi: 10.1002/nadc.20214105947.' mla: Paradies, Jan, et al. “Organische Chemie.” Nachrichten Aus Der Chemie, vol. 69, no. 3, Wiley, 2021, pp. 38–68, doi:10.1002/nadc.20214105947. short: J. Paradies, J. Andexer, U. Beifuss, F. Beuerle, M. Brasholz, R. Breinbauer, M. Ernst, R. Ganardi, T.A.M. Gulder, W. Hüttel, S. Kath‐Schorr, K. Körber, M. Kordes, M. Lehmann, T. Lindel, B. Luy, C. Mück‐Lichtenfeld, C. Muhle‐Goll, J. Niemeyer, R. Pfau, J. Pietruszka, J.L. Röckl, N. Schaschke, M.O. Senge, B.F. Straub, S.R. Waldvogel, T. Werner, D.B. Werz, C. Winter, Nachrichten Aus Der Chemie 69 (2021) 38–68. date_created: 2026-03-11T10:23:15Z date_updated: 2026-03-11T10:23:22Z department: - _id: '2' - _id: '389' doi: 10.1002/nadc.20214105947 intvolume: ' 69' issue: '3' language: - iso: eng page: 38-68 publication: Nachrichten aus der Chemie publication_identifier: issn: - 1439-9598 - 1868-0054 publication_status: published publisher: Wiley status: public title: Organische Chemie type: journal_article user_id: '53339' volume: 69 year: '2021' ... --- _id: '25301' article_number: '106786' author: - first_name: Beate full_name: Scherer, Beate last_name: Scherer - first_name: Ingo Leonard full_name: Kottenstedde, Ingo Leonard last_name: Kottenstedde - first_name: Wolfgang full_name: Bremser, Wolfgang id: '32' last_name: Bremser - first_name: Frank-Michael full_name: Matysik, Frank-Michael last_name: Matysik citation: ama: 'Scherer B, Kottenstedde IL, Bremser W, Matysik F-M. Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. Polymer Testing. Published online 2020. doi:10.1016/j.polymertesting.2020.106786' apa: 'Scherer, B., Kottenstedde, I. L., Bremser, W., & Matysik, F.-M. (2020). Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. Polymer Testing, Article 106786. https://doi.org/10.1016/j.polymertesting.2020.106786' bibtex: '@article{Scherer_Kottenstedde_Bremser_Matysik_2020, title={Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations}, DOI={10.1016/j.polymertesting.2020.106786}, number={106786}, journal={Polymer Testing}, author={Scherer, Beate and Kottenstedde, Ingo Leonard and Bremser, Wolfgang and Matysik, Frank-Michael}, year={2020} }' chicago: 'Scherer, Beate, Ingo Leonard Kottenstedde, Wolfgang Bremser, and Frank-Michael Matysik. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” Polymer Testing, 2020. https://doi.org/10.1016/j.polymertesting.2020.106786.' ieee: 'B. Scherer, I. L. Kottenstedde, W. Bremser, and F.-M. Matysik, “Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations,” Polymer Testing, Art. no. 106786, 2020, doi: 10.1016/j.polymertesting.2020.106786.' mla: 'Scherer, Beate, et al. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” Polymer Testing, 106786, 2020, doi:10.1016/j.polymertesting.2020.106786.' short: B. Scherer, I.L. Kottenstedde, W. Bremser, F.-M. Matysik, Polymer Testing (2020). date_created: 2021-10-04T13:18:54Z date_updated: 2022-01-06T06:57:00Z department: - _id: '321' - _id: '301' doi: 10.1016/j.polymertesting.2020.106786 language: - iso: eng publication: Polymer Testing publication_identifier: issn: - 0142-9418 publication_status: published status: public title: 'Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations' type: journal_article user_id: '32' year: '2020' ... --- _id: '19679' abstract: - lang: eng text: In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes. article_number: '3939' author: - first_name: Deepak full_name: Ojha, Deepak last_name: Ojha - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939 apa: Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939 bibtex: '@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }' chicago: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939. ieee: D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020. mla: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939. short: D. Ojha, T.D. Kühne, Molecules 25 (2020). date_created: 2020-09-25T08:34:34Z date_updated: 2022-01-06T06:54:09Z department: - _id: '304' doi: 10.3390/molecules25173939 intvolume: ' 25' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Molecules publication_identifier: issn: - 1420-3049 publication_status: published status: public title: “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface type: journal_article user_id: '71692' volume: 25 year: '2020' ... --- _id: '19680' abstract: - lang: eng text: This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures. author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Emil full_name: Prodan, Emil last_name: Prodan citation: ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290' apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290. https://doi.org/10.1016/j.aop.2020.168290' bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }' chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.' ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.' mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.' short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290. date_created: 2020-09-25T08:38:00Z date_updated: 2022-01-06T06:54:10Z department: - _id: '304' doi: https://doi.org/10.1016/j.aop.2020.168290 intvolume: ' 421' language: - iso: eng page: '168290' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Annals of Physics publication_identifier: issn: - 0003-4916 status: public title: 'Disordered crystals from first principles II: Transport coefficients' type: journal_article user_id: '71692' volume: 421 year: '2020' ...