[{"doi":"10.1088/2515-7639/ac363d","language":[{"iso":"eng"}],"article_number":"015001","intvolume":"         5","date_updated":"2022-10-10T08:25:30Z","publication_status":"published","author":[{"full_name":"Ranjbar, Ahmad","last_name":"Ranjbar","first_name":"Ahmad"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"}],"publication_identifier":{"issn":["2515-7639"]},"year":"2021","title":"On topological materials as photocatalysts for water splitting by visible light","department":[{"_id":"613"}],"keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"type":"journal_article","date_created":"2022-10-10T08:25:19Z","abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>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.</jats:p>","lang":"eng"}],"publication":"Journal of Physics: Materials","issue":"1","volume":5,"user_id":"71051","publisher":"IOP Publishing","_id":"33659","status":"public","citation":{"short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).","chicago":"Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” <i>Journal of Physics: Materials</i> 5, no. 1 (2021). <a href=\"https://doi.org/10.1088/2515-7639/ac363d\">https://doi.org/10.1088/2515-7639/ac363d</a>.","ieee":"A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, Art. no. 015001, 2021, doi: <a href=\"https://doi.org/10.1088/2515-7639/ac363d\">10.1088/2515-7639/ac363d</a>.","apa":"Ranjbar, A., Mirhosseini, H., &#38; Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. <i>Journal of Physics: Materials</i>, <i>5</i>(1), Article 015001. <a href=\"https://doi.org/10.1088/2515-7639/ac363d\">https://doi.org/10.1088/2515-7639/ac363d</a>","bibtex":"@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ac363d\">10.1088/2515-7639/ac363d</a>}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","ama":"Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. <i>Journal of Physics: Materials</i>. 2021;5(1). doi:<a href=\"https://doi.org/10.1088/2515-7639/ac363d\">10.1088/2515-7639/ac363d</a>","mla":"Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:<a href=\"https://doi.org/10.1088/2515-7639/ac363d\">10.1088/2515-7639/ac363d</a>."}},{"department":[{"_id":"613"}],"keyword":["Process Chemistry and Technology","General Environmental Science","Catalysis"],"type":"journal_article","date_created":"2022-10-11T08:14:22Z","publication":"Applied Catalysis B: Environmental","doi":"10.1016/j.apcatb.2021.120965","language":[{"iso":"eng"}],"article_number":"120965","intvolume":"       304","publication_status":"published","date_updated":"2022-10-11T08:14:47Z","publication_identifier":{"issn":["0926-3373"]},"author":[{"last_name":"da Silva","first_name":"Marcos A.R.","full_name":"da Silva, Marcos A.R."},{"full_name":"Silva, Ingrid F.","last_name":"Silva","first_name":"Ingrid F."},{"full_name":"Xue, Qi","last_name":"Xue","first_name":"Qi"},{"full_name":"Lo, Benedict T.W.","last_name":"Lo","first_name":"Benedict T.W."},{"last_name":"Tarakina","first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V."},{"full_name":"Nunes, Barbara N.","first_name":"Barbara N.","last_name":"Nunes"},{"full_name":"Adler, Peter","last_name":"Adler","first_name":"Peter"},{"last_name":"Sahoo","first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K."},{"first_name":"Detlef W.","last_name":"Bahnemann","full_name":"Bahnemann, Detlef W."},{"first_name":"Nieves","last_name":"López-Salas","full_name":"López-Salas, Nieves"},{"last_name":"Savateev","first_name":"Aleksandr","full_name":"Savateev, Aleksandr"},{"last_name":"Ribeiro","first_name":"Caue","full_name":"Ribeiro, Caue"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"last_name":"Teixeira","first_name":"Ivo F.","full_name":"Teixeira, Ivo F."}],"title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","year":"2021","citation":{"bibtex":"@article{da Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title={Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}, volume={304}, DOI={<a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">10.1016/j.apcatb.2021.120965</a>}, number={120965}, journal={Applied Catalysis B: Environmental}, publisher={Elsevier BV}, author={da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al.}, year={2021} }","ama":"da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. <i>Applied Catalysis B: Environmental</i>. 2021;304. doi:<a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">10.1016/j.apcatb.2021.120965</a>","mla":"da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” <i>Applied Catalysis B: Environmental</i>, vol. 304, 120965, Elsevier BV, 2021, doi:<a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">10.1016/j.apcatb.2021.120965</a>.","chicago":"Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” <i>Applied Catalysis B: Environmental</i> 304 (2021). <a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">https://doi.org/10.1016/j.apcatb.2021.120965</a>.","short":"M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).","ieee":"M. A. R. da Silva <i>et al.</i>, “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,” <i>Applied Catalysis B: Environmental</i>, vol. 304, Art. no. 120965, 2021, doi: <a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">10.1016/j.apcatb.2021.120965</a>.","apa":"da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., &#38; Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. <i>Applied Catalysis B: Environmental</i>, <i>304</i>, Article 120965. <a href=\"https://doi.org/10.1016/j.apcatb.2021.120965\">https://doi.org/10.1016/j.apcatb.2021.120965</a>"},"volume":304,"user_id":"71051","publisher":"Elsevier BV","_id":"33681","status":"public"},{"status":"public","user_id":"71051","volume":51,"page":"1384-1394","_id":"33675","publisher":"Royal Society of Chemistry (RSC)","citation":{"short":"L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.","chicago":"Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” <i>Dalton Transactions</i> 51, no. 4 (2021): 1384–94. <a href=\"https://doi.org/10.1039/d1dt03753f\">https://doi.org/10.1039/d1dt03753f</a>.","ieee":"L. Mai <i>et al.</i>, “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,” <i>Dalton Transactions</i>, vol. 51, no. 4, pp. 1384–1394, 2021, doi: <a href=\"https://doi.org/10.1039/d1dt03753f\">10.1039/d1dt03753f</a>.","apa":"Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., &#38; Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. <i>Dalton Transactions</i>, <i>51</i>(4), 1384–1394. <a href=\"https://doi.org/10.1039/d1dt03753f\">https://doi.org/10.1039/d1dt03753f</a>","bibtex":"@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={<a href=\"https://doi.org/10.1039/d1dt03753f\">10.1039/d1dt03753f</a>}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }","ama":"Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. <i>Dalton Transactions</i>. 2021;51(4):1384-1394. doi:<a href=\"https://doi.org/10.1039/d1dt03753f\">10.1039/d1dt03753f</a>","mla":"Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” <i>Dalton Transactions</i>, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:<a href=\"https://doi.org/10.1039/d1dt03753f\">10.1039/d1dt03753f</a>."},"date_updated":"2022-10-11T08:08:35Z","publication_status":"published","intvolume":"        51","title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","year":"2021","author":[{"full_name":"Mai, Lukas","first_name":"Lukas","last_name":"Mai"},{"first_name":"Dina","last_name":"Maniar","full_name":"Maniar, Dina"},{"id":"14757","last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"first_name":"Judith","last_name":"Schöbel","full_name":"Schöbel, Judith"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Loos","first_name":"Katja","full_name":"Loos, Katja"},{"full_name":"Devi, Anjana","last_name":"Devi","first_name":"Anjana"}],"publication_identifier":{"issn":["1477-9226","1477-9234"]},"doi":"10.1039/d1dt03753f","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:p>The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations.</jats:p>","lang":"eng"}],"publication":"Dalton Transactions","issue":"4","keyword":["Inorganic Chemistry"],"type":"journal_article","department":[{"_id":"613"}],"date_created":"2022-10-11T08:08:11Z"},{"status":"public","title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures","year":"2021","author":[{"last_name":"Roos","first_name":"E.","full_name":"Roos, E."},{"last_name":"Brehm","first_name":"Martin","full_name":"Brehm, Martin","id":"100167"}],"date_updated":"2023-05-16T20:46:48Z","intvolume":"        23","page":"1242-1253","language":[{"iso":"eng"}],"_id":"45001","doi":"10.1039/D0CP04537C","user_id":"100167","volume":23,"publication":"Phys. Chem. Chem. Phys.","citation":{"apa":"Roos, E., &#38; Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. <i>Phys. Chem. Chem. Phys.</i>, <i>23</i>, 1242–1253. <a href=\"https://doi.org/10.1039/D0CP04537C\">https://doi.org/10.1039/D0CP04537C</a>","ieee":"E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,” <i>Phys. Chem. Chem. Phys.</i>, vol. 23, pp. 1242–1253, 2021, doi: <a href=\"https://doi.org/10.1039/D0CP04537C\">10.1039/D0CP04537C</a>.","short":"E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.","chicago":"Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i> 23 (2021): 1242–53. <a href=\"https://doi.org/10.1039/D0CP04537C\">https://doi.org/10.1039/D0CP04537C</a>.","mla":"Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i>, vol. 23, 2021, pp. 1242–53, doi:<a href=\"https://doi.org/10.1039/D0CP04537C\">10.1039/D0CP04537C</a>.","ama":"Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. <i>Phys Chem Chem Phys</i>. 2021;23:1242-1253. doi:<a href=\"https://doi.org/10.1039/D0CP04537C\">10.1039/D0CP04537C</a>","bibtex":"@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={<a href=\"https://doi.org/10.1039/D0CP04537C\">10.1039/D0CP04537C</a>}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253} }"},"extern":"1","date_created":"2023-05-16T20:22:04Z","type":"journal_article","department":[{"_id":"803"}]},{"extern":"1","citation":{"chicago":"Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” <i>Molecules</i> 26 (7) (2021): 1875. <a href=\"https://doi.org/10.3390/molecules26071875\">https://doi.org/10.3390/molecules26071875</a>.","short":"M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.","apa":"Brehm, M., &#38; Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. <i>Molecules</i>, <i>26 (7)</i>, 1875. <a href=\"https://doi.org/10.3390/molecules26071875\">https://doi.org/10.3390/molecules26071875</a>","ieee":"M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,” <i>Molecules</i>, vol. 26 (7), p. 1875, 2021, doi: <a href=\"https://doi.org/10.3390/molecules26071875\">10.3390/molecules26071875</a>.","ama":"Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. <i>Molecules</i>. 2021;26 (7):1875. doi:<a href=\"https://doi.org/10.3390/molecules26071875\">10.3390/molecules26071875</a>","bibtex":"@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26 (7)}, DOI={<a href=\"https://doi.org/10.3390/molecules26071875\">10.3390/molecules26071875</a>}, journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875} }","mla":"Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” <i>Molecules</i>, vol. 26 (7), 2021, p. 1875, doi:<a href=\"https://doi.org/10.3390/molecules26071875\">10.3390/molecules26071875</a>."},"publication":"Molecules","department":[{"_id":"803"}],"type":"journal_article","date_created":"2023-05-16T20:22:04Z","date_updated":"2023-05-16T20:46:37Z","author":[{"id":"100167","last_name":"Brehm","first_name":"Martin","full_name":"Brehm, Martin"},{"first_name":"M.","last_name":"Thomas","full_name":"Thomas, M."}],"year":"2021","status":"public","title":"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations","volume":"26 (7)","user_id":"100167","doi":"10.3390/molecules26071875","language":[{"iso":"eng"}],"_id":"45004","page":"1875"},{"date_created":"2023-05-16T20:22:05Z","department":[{"_id":"803"}],"type":"journal_article","citation":{"ieee":"S. Roy <i>et al.</i>, “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” <i>J. Phys. Chem. B</i>, vol. 125 (22), pp. 5971–5982, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">10.1021/acs.jpcb.1c03786</a>.","apa":"Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., &#38; Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. <i>J. Phys. Chem. B</i>, <i>125 (22)</i>, 5971–5982. <a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">https://doi.org/10.1021/acs.jpcb.1c03786</a>","mla":"Roy, S., et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” <i>J. Phys. Chem. B</i>, vol. 125 (22), 2021, pp. 5971–82, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">10.1021/acs.jpcb.1c03786</a>.","bibtex":"@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">10.1021/acs.jpcb.1c03786</a>}, journal={J. Phys. Chem. B}, author={Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and et al.}, year={2021}, pages={5971–5982} }","short":"S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.","ama":"Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. <i>J Phys Chem B</i>. 2021;125 (22):5971-5982. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">10.1021/acs.jpcb.1c03786</a>","chicago":"Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” <i>J. Phys. Chem. B</i> 125 (22) (2021): 5971–82. <a href=\"https://doi.org/10.1021/acs.jpcb.1c03786\">https://doi.org/10.1021/acs.jpcb.1c03786</a>."},"publication":"J. Phys. Chem. 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Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021."},"type":"book_chapter","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"place":"Cham","date_created":"2022-02-21T14:22:01Z"},{"citation":{"chicago":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i> 25 (2020). <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>.","short":"D. Ojha, T.D. Kühne, Molecules 25 (2020).","ieee":"D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” <i>Molecules</i>, vol. 25, 2020.","apa":"Ojha, D., &#38; Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>, <i>25</i>. <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>","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={<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }","ama":"Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>. 2020;25. doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>","mla":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i>, vol. 25, 3939, 2020, doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","_id":"19679","volume":25,"user_id":"71692","publication":"Molecules","abstract":[{"text":"<jats:p>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.</jats:p>","lang":"eng"}],"date_created":"2020-09-25T08:34:34Z","department":[{"_id":"304"}],"type":"journal_article","author":[{"last_name":"Ojha","first_name":"Deepak","full_name":"Ojha, Deepak"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"}],"publication_identifier":{"issn":["1420-3049"]},"year":"2020","title":"“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface","intvolume":"        25","date_updated":"2022-01-06T06:54:09Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"3939","doi":"10.3390/molecules25173939"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"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.","lang":"eng"}],"citation":{"chicago":"Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i> 421 (2020): 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>.","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.","ieee":"T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” <i>Annals of Physics</i>, vol. 421, p. 168290, 2020.","apa":"Kühne, T., Heske, J. J., &#38; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>, <i>421</i>, 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","bibtex":"@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }","ama":"Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>. 2020;421:168290. doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","mla":"Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i>, vol. 421, 2020, p. 168290, doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>."},"publication":"Annals of Physics","department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-09-25T08:38:00Z","intvolume":"       421","date_updated":"2022-01-06T06:54:10Z","publication_identifier":{"issn":["0003-4916"]},"author":[{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske"},{"full_name":"Prodan, Emil","last_name":"Prodan","first_name":"Emil"}],"year":"2020","status":"public","title":"Disordered crystals from first principles II: Transport coefficients","volume":421,"doi":"https://doi.org/10.1016/j.aop.2020.168290","user_id":"71692","language":[{"iso":"eng"}],"_id":"19680","page":"168290"},{"doi":"10.1080/00268976.2020.1797920","user_id":"71692","page":"1-6","_id":"19681","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:54:10Z","publication_status":"published","title":"Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis","year":"2020","status":"public","author":[{"full_name":"Salem, M. Alaraby","last_name":"Salem","first_name":"M. Alaraby"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"publication_identifier":{"issn":["0026-8976","1362-3028"]},"type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-09-25T08:40:24Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Molecular Physics","citation":{"mla":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, pp. 1–6, doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>.","bibtex":"@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }","ama":"Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>. 2020:1-6. doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>","ieee":"M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” <i>Molecular Physics</i>, pp. 1–6, 2020.","apa":"Salem, M. A., &#38; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>","chicago":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>.","short":"M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6."}},{"intvolume":"       200","date_updated":"2022-01-06T06:54:13Z","publication_identifier":{"issn":["1359-6454"]},"author":[{"first_name":"Amala","last_name":"Elizabeth","full_name":"Elizabeth, Amala"},{"first_name":"Hauke","last_name":"Conradi","full_name":"Conradi, Hauke"},{"full_name":"K. Sahoo, Sudhir","first_name":"Sudhir","last_name":"K. Sahoo"},{"last_name":"Kodalle","first_name":"Tim","full_name":"Kodalle, Tim"},{"last_name":"A. Kaufmann","first_name":"Christian","full_name":"A. Kaufmann, Christian"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"last_name":"Abou-Ras","first_name":"Daniel","full_name":"Abou-Ras, Daniel"},{"full_name":"Mönig, Harry","first_name":"Harry","last_name":"Mönig"}],"title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","status":"public","year":"2020","volume":200,"user_id":"71692","doi":"https://doi.org/10.1016/j.actamat.2020.09.028","_id":"19823","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"lang":"eng","text":"Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells."}],"citation":{"mla":"Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i>, vol. 200, 2020, doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>.","bibtex":"@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }","ama":"Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>. 2020;200. doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>","ieee":"A. Elizabeth <i>et al.</i>, “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” <i>Acta Materialia</i>, vol. 200, 2020.","apa":"Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>, <i>200</i>. <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>","short":"A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).","chicago":"Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i> 200 (2020). <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>."},"publication":"Acta Materialia","department":[{"_id":"613"}],"keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"type":"journal_article","date_created":"2020-10-01T09:19:55Z"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.","ama":"Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>. 2020;3(10):10061-10069. doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>","chicago":"Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i> 3, no. 10 (2020): 10061–69. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>.","bibtex":"@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }","apa":"Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &#38; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>, <i>3</i>(10), 10061–10069. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>","mla":"Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>.","ieee":"S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, pp. 10061–10069, 2020."},"status":"public","volume":3,"user_id":"71692","_id":"21239","publisher":"American Chemical Society","page":"10061-10069","abstract":[{"text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.","lang":"eng"}],"publication":"ACS Applied Energy Materials","issue":"10","department":[{"_id":"304"}],"type":"journal_article","date_created":"2021-02-16T10:49:02Z","intvolume":"         3","date_updated":"2022-01-06T06:54:50Z","author":[{"full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K.","last_name":"Sahoo"},{"last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","id":"53238"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"full_name":"Qin, Qing","last_name":"Qin","first_name":"Qing"},{"last_name":"Oschatz","first_name":"Martin","full_name":"Oschatz, Martin"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","year":"2020","doi":"10.1021/acsaem.0c01740","language":[{"iso":"eng"}]},{"page":"5211-5221","language":[{"iso":"eng"}],"_id":"17375","publisher":"The Royal Society of Chemistry","doi":"10.1039/C9TC06837F","user_id":"71692","volume":8,"title":"Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study","year":"2020","status":"public","author":[{"last_name":"Zhou","first_name":"Jiaqi","full_name":"Zhou, Jiaqi"},{"full_name":"Khazaei, Mohammad","last_name":"Khazaei","first_name":"Mohammad"},{"last_name":"Ranjbar","first_name":"Ahmad","full_name":"Ranjbar, Ahmad"},{"last_name":"Wang","first_name":"Vei","full_name":"Wang, Vei"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Ohno, Kaoru","first_name":"Kaoru","last_name":"Ohno"},{"last_name":"Kawazoe","first_name":"Yoshiyuki","full_name":"Kawazoe, Yoshiyuki"},{"full_name":"Liang, Yunye","first_name":"Yunye","last_name":"Liang"}],"date_updated":"2022-01-06T06:53:10Z","intvolume":"         8","date_created":"2020-07-14T09:12:35Z","type":"journal_article","department":[{"_id":"304"}],"publication":"J. Mater. Chem. C","citation":{"bibtex":"@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study}, volume={8}, DOI={<a href=\"https://doi.org/10.1039/C9TC06837F\">10.1039/C9TC06837F</a>}, journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221} }","ama":"Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. <i>J Mater Chem C</i>. 2020;8:5211-5221. doi:<a href=\"https://doi.org/10.1039/C9TC06837F\">10.1039/C9TC06837F</a>","mla":"Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” <i>J. Mater. Chem. C</i>, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:<a href=\"https://doi.org/10.1039/C9TC06837F\">10.1039/C9TC06837F</a>.","short":"J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.","chicago":"Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” <i>J. Mater. Chem. C</i> 8 (2020): 5211–21. <a href=\"https://doi.org/10.1039/C9TC06837F\">https://doi.org/10.1039/C9TC06837F</a>.","ieee":"J. Zhou <i>et al.</i>, “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” <i>J. Mater. Chem. C</i>, vol. 8, pp. 5211–5221, 2020.","apa":"Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. <i>J. Mater. Chem. C</i>, <i>8</i>, 5211–5221. <a href=\"https://doi.org/10.1039/C9TC06837F\">https://doi.org/10.1039/C9TC06837F</a>"}},{"year":"2020","title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","status":"public","author":[{"last_name":"Kumar Sahoo","first_name":"Sudhir ","full_name":"Kumar Sahoo, Sudhir "},{"id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim"},{"first_name":"Sam","last_name":"Azadi","full_name":"Azadi, Sam"},{"full_name":"Zhang, Zhenzhe ","first_name":"Zhenzhe ","last_name":"Zhang"},{"first_name":" Nadezda ","last_name":"V  Tarakina","full_name":"V  Tarakina,  Nadezda "},{"full_name":"Oschatz, Martin ","first_name":"Martin ","last_name":"Oschatz"},{"full_name":"Z. Khaliullin, Rustam ","first_name":"Rustam ","last_name":"Z. Khaliullin"},{"full_name":"Antonietti,  Markus ","last_name":"Antonietti","first_name":" Markus "},{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"}],"date_updated":"2022-01-06T06:53:10Z","publication_status":"published","intvolume":"        10","_id":"17379","language":[{"iso":"eng"}],"doi":"10.1038/s41598-020-62638-z","user_id":"71692","volume":10,"publication":"Scientific Reports","issue":"1","citation":{"mla":"Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” <i>Scientific Reports</i>, vol. 10, no. 1, 2020, doi:<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>.","apa":"Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,  Nadezda , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>, <i>10</i>(1). <a href=\"https://doi.org/10.1038/s41598-020-62638-z\">https://doi.org/10.1038/s41598-020-62638-z</a>","ieee":"S. Kumar Sahoo <i>et al.</i>, “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” <i>Scientific Reports</i>, vol. 10, no. 1, 2020.","chicago":"Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe  Zhang,  Nadezda  V  Tarakina, Martin  Oschatz, Rustam  Z. Khaliullin,  Markus  Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” <i>Scientific Reports</i> 10, no. 1 (2020). <a href=\"https://doi.org/10.1038/s41598-020-62638-z\">https://doi.org/10.1038/s41598-020-62638-z</a>.","ama":"Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>. 2020;10(1). doi:<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>","short":"S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang,  Nadezda  V  Tarakina, M. Oschatz, R. Z. Khaliullin,  Markus  Antonietti, T. Kühne, Scientific Reports 10 (2020).","bibtex":"@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir  and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe  and V  Tarakina,  Nadezda  and Oschatz, Martin  and Z. Khaliullin, Rustam  and Antonietti,  Markus  and Kühne, Thomas}, year={2020} }"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-07-14T09:31:03Z","type":"journal_article","department":[{"_id":"304"}]},{"year":"2020","title":"Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation","status":"public","author":[{"full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam"},{"full_name":"Kampfrath, Tobias","last_name":"Kampfrath","first_name":"Tobias"},{"first_name":"Douwe Jan","last_name":"Bonthuis","full_name":"Bonthuis, Douwe Jan"},{"full_name":"Balos, Vasileios","first_name":"Vasileios","last_name":"Balos"},{"first_name":"Naveen Kumar","last_name":"Kaliannan","full_name":"Kaliannan, Naveen Kumar"},{"full_name":"Loche, Philip","first_name":"Philip","last_name":"Loche"},{"full_name":"Netz, Roland R.","last_name":"Netz","first_name":"Roland R."},{"first_name":"Martin","last_name":"Wolf","full_name":"Wolf, Martin"},{"full_name":"K{\\, Thomas D.","first_name":"Thomas D.","last_name":"K{\\"},{"last_name":"Sajadi","first_name":"Mohsen","full_name":"Sajadi, Mohsen"}],"date_updated":"2022-01-06T06:53:10Z","intvolume":"         6","publisher":"American Association for the Advancement of Science","_id":"17381","language":[{"iso":"eng"}],"user_id":"71692","doi":"10.1126/sciadv.aay7074","volume":6,"publication":"Science Advances","issue":"17","citation":{"short":"H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\\, M. Sajadi, Science Advances 6 (2020).","chicago":"Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” <i>Science Advances</i> 6, no. 17 (2020). <a href=\"https://doi.org/10.1126/sciadv.aay7074\">https://doi.org/10.1126/sciadv.aay7074</a>.","ieee":"H. Elgabarty <i>et al.</i>, “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” <i>Science Advances</i>, vol. 6, no. 17, 2020.","apa":"Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. <i>Science Advances</i>, <i>6</i>(17). <a href=\"https://doi.org/10.1126/sciadv.aay7074\">https://doi.org/10.1126/sciadv.aay7074</a>","bibtex":"@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\\_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={<a href=\"https://doi.org/10.1126/sciadv.aay7074\">10.1126/sciadv.aay7074</a>}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K{\\, Thomas D. and Sajadi, Mohsen}, year={2020} }","ama":"Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. <i>Science Advances</i>. 2020;6(17). doi:<a href=\"https://doi.org/10.1126/sciadv.aay7074\">10.1126/sciadv.aay7074</a>","mla":"Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” <i>Science Advances</i>, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:<a href=\"https://doi.org/10.1126/sciadv.aay7074\">10.1126/sciadv.aay7074</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2020-07-14T09:32:33Z","type":"journal_article","department":[{"_id":"304"}]},{"volume":152,"user_id":"71692","publisher":"AIP Publishing","_id":"17386","page":"194103","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ama":"Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19):194103. doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","bibtex":"@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103} }","mla":"Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","chicago":"Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020): 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>.","short":"T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann,  et al., The Journal of Chemical Physics 152 (2020) 194103.","apa":"Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al.,  et. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>","ieee":"T. D. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, p. 194103, 2020."},"doi":"10.1063/5.0007045","language":[{"iso":"eng"}],"intvolume":"       152","date_updated":"2022-01-06T06:53:10Z","publication_identifier":{"issn":["1089-7690"]},"author":[{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"last_name":"Iannuzzi","first_name":"Marcella","full_name":"Iannuzzi, Marcella"},{"last_name":"Del Ben","first_name":"Mauro","full_name":"Del Ben, Mauro"},{"last_name":"Rybkin","first_name":"Vladimir V.","full_name":"Rybkin, Vladimir V."},{"first_name":"Patrick","last_name":"Seewald","full_name":"Seewald, Patrick"},{"last_name":"Stein","first_name":"Frederick","full_name":"Stein, Frederick"},{"full_name":"Laino, Teodoro","first_name":"Teodoro","last_name":"Laino"},{"last_name":"Khaliullin","first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z."},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"},{"last_name":"Schiffmann","first_name":"Florian","full_name":"Schiffmann, Florian"},{"last_name":"al.","first_name":"et","full_name":"al., et"}],"year":"2020","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-07-14T09:41:47Z","publication":"The Journal of Chemical Physics","issue":"19"}]