[{"language":[{"iso":"eng"}],"doi":"10.1021/acsapm.1c00411","publication_identifier":{"issn":["2637-6105","2637-6105"]},"author":[{"first_name":"Tarik","last_name":"Rust","full_name":"Rust, Tarik"},{"full_name":"Jung, Dimitri","first_name":"Dimitri","last_name":"Jung"},{"full_name":"Hoppe, Axel","last_name":"Hoppe","first_name":"Axel"},{"full_name":"Schoppa, Timo","first_name":"Timo","last_name":"Schoppa"},{"full_name":"Langer, Klaus","first_name":"Klaus","last_name":"Langer"},{"full_name":"Kuckling, Dirk","last_name":"Kuckling","first_name":"Dirk","id":"287"}],"year":"2021","title":"Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery","intvolume":"         3","date_updated":"2022-07-28T10:00:40Z","publication_status":"published","date_created":"2021-09-02T06:41:16Z","department":[{"_id":"311"}],"type":"journal_article","issue":"8","publication":"ACS Applied Polymer Materials","_id":"23662","publisher":"ACS","page":"3831-3842","volume":3,"user_id":"94","status":"public","citation":{"chicago":"Rust, Tarik, Dimitri Jung, Axel Hoppe, Timo Schoppa, Klaus Langer, and Dirk Kuckling. “Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery.” <i>ACS Applied Polymer Materials</i> 3, no. 8 (2021): 3831–42. <a href=\"https://doi.org/10.1021/acsapm.1c00411\">https://doi.org/10.1021/acsapm.1c00411</a>.","short":"T. Rust, D. Jung, A. Hoppe, T. Schoppa, K. Langer, D. Kuckling, ACS Applied Polymer Materials 3 (2021) 3831–3842.","ieee":"T. Rust, D. Jung, A. Hoppe, T. Schoppa, K. Langer, and D. Kuckling, “Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery,” <i>ACS Applied Polymer Materials</i>, vol. 3, no. 8, pp. 3831–3842, 2021, doi: <a href=\"https://doi.org/10.1021/acsapm.1c00411\">10.1021/acsapm.1c00411</a>.","apa":"Rust, T., Jung, D., Hoppe, A., Schoppa, T., Langer, K., &#38; Kuckling, D. (2021). Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery. <i>ACS Applied Polymer Materials</i>, <i>3</i>(8), 3831–3842. <a href=\"https://doi.org/10.1021/acsapm.1c00411\">https://doi.org/10.1021/acsapm.1c00411</a>","bibtex":"@article{Rust_Jung_Hoppe_Schoppa_Langer_Kuckling_2021, title={Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery}, volume={3}, DOI={<a href=\"https://doi.org/10.1021/acsapm.1c00411\">10.1021/acsapm.1c00411</a>}, number={8}, journal={ACS Applied Polymer Materials}, publisher={ACS}, author={Rust, Tarik and Jung, Dimitri and Hoppe, Axel and Schoppa, Timo and Langer, Klaus and Kuckling, Dirk}, year={2021}, pages={3831–3842} }","ama":"Rust T, Jung D, Hoppe A, Schoppa T, Langer K, Kuckling D. Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery. <i>ACS Applied Polymer Materials</i>. 2021;3(8):3831-3842. doi:<a href=\"https://doi.org/10.1021/acsapm.1c00411\">10.1021/acsapm.1c00411</a>","mla":"Rust, Tarik, et al. “Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery.” <i>ACS Applied Polymer Materials</i>, vol. 3, no. 8, ACS, 2021, pp. 3831–42, doi:<a href=\"https://doi.org/10.1021/acsapm.1c00411\">10.1021/acsapm.1c00411</a>."}},{"date_updated":"2022-07-28T09:57:57Z","publication_status":"published","status":"public","year":"2021","title":"Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts","publication_identifier":{"issn":["1434-193X","1099-0690"]},"author":[{"last_name":"Schmiegel","first_name":"Carsten J.","full_name":"Schmiegel, Carsten J."},{"full_name":"Baier, Rene","last_name":"Baier","first_name":"Rene"},{"last_name":"Kuckling","first_name":"Dirk","full_name":"Kuckling, Dirk","id":"287"}],"doi":"10.1002/ejoc.202100268","user_id":"94","page":"2578-2586","_id":"23699","publisher":"Wiley-VCH","language":[{"iso":"eng"}],"publication":"European Journal of Organic Chemistry","citation":{"bibtex":"@article{Schmiegel_Baier_Kuckling_2021, title={Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts}, DOI={<a href=\"https://doi.org/10.1002/ejoc.202100268\">10.1002/ejoc.202100268</a>}, journal={European Journal of Organic Chemistry}, publisher={Wiley-VCH}, author={Schmiegel, Carsten J. and Baier, Rene and Kuckling, Dirk}, year={2021}, pages={2578–2586} }","ama":"Schmiegel CJ, Baier R, Kuckling D. Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts. <i>European Journal of Organic Chemistry</i>. Published online 2021:2578-2586. doi:<a href=\"https://doi.org/10.1002/ejoc.202100268\">10.1002/ejoc.202100268</a>","mla":"Schmiegel, Carsten J., et al. “Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts.” <i>European Journal of Organic Chemistry</i>, Wiley-VCH, 2021, pp. 2578–86, doi:<a href=\"https://doi.org/10.1002/ejoc.202100268\">10.1002/ejoc.202100268</a>.","short":"C.J. Schmiegel, R. Baier, D. Kuckling, European Journal of Organic Chemistry (2021) 2578–2586.","chicago":"Schmiegel, Carsten J., Rene Baier, and Dirk Kuckling. “Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts.” <i>European Journal of Organic Chemistry</i>, 2021, 2578–86. <a href=\"https://doi.org/10.1002/ejoc.202100268\">https://doi.org/10.1002/ejoc.202100268</a>.","ieee":"C. J. Schmiegel, R. Baier, and D. Kuckling, “Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts,” <i>European Journal of Organic Chemistry</i>, pp. 2578–2586, 2021, doi: <a href=\"https://doi.org/10.1002/ejoc.202100268\">10.1002/ejoc.202100268</a>.","apa":"Schmiegel, C. J., Baier, R., &#38; Kuckling, D. (2021). Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts. <i>European Journal of Organic Chemistry</i>, 2578–2586. <a href=\"https://doi.org/10.1002/ejoc.202100268\">https://doi.org/10.1002/ejoc.202100268</a>"},"type":"journal_article","department":[{"_id":"311"}],"date_created":"2021-09-02T12:44:25Z"},{"date_created":"2022-05-03T06:52:26Z","type":"journal_article","keyword":["Materials Chemistry","Colloid and Surface Chemistry","Polymers and Plastics","Physical and Theoretical Chemistry"],"department":[{"_id":"163"}],"issue":"10","publication":"Colloid and Polymer Science","language":[{"iso":"eng"}],"doi":"10.1007/s00396-021-04882-x","title":"Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification","year":"2021","author":[{"first_name":"Momen S. A.","last_name":"Abdelaty","full_name":"Abdelaty, Momen S. A."},{"id":"287","full_name":"Kuckling, Dirk","first_name":"Dirk","last_name":"Kuckling"}],"publication_identifier":{"issn":["0303-402X","1435-1536"]},"publication_status":"published","date_updated":"2022-07-28T10:03:21Z","intvolume":"       299","citation":{"ama":"Abdelaty MSA, Kuckling D. Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification. <i>Colloid and Polymer Science</i>. 2021;299(10):1617-1629. doi:<a href=\"https://doi.org/10.1007/s00396-021-04882-x\">10.1007/s00396-021-04882-x</a>","bibtex":"@article{Abdelaty_Kuckling_2021, title={Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification}, volume={299}, DOI={<a href=\"https://doi.org/10.1007/s00396-021-04882-x\">10.1007/s00396-021-04882-x</a>}, number={10}, journal={Colloid and Polymer Science}, publisher={Springer Science and Business Media LLC}, author={Abdelaty, Momen S. A. and Kuckling, Dirk}, year={2021}, pages={1617–1629} }","mla":"Abdelaty, Momen S. A., and Dirk Kuckling. “Altering of Lower Critical Solution Temperature of Environmentally Responsive Poly (N-Isopropylacrylamide-Co-Acrylic Acid-Co-Vanillin Acrylate) Affected by Acrylic Acid, Vanillin Acrylate, and Post-Polymerization Modification.” <i>Colloid and Polymer Science</i>, vol. 299, no. 10, Springer Science and Business Media LLC, 2021, pp. 1617–29, doi:<a href=\"https://doi.org/10.1007/s00396-021-04882-x\">10.1007/s00396-021-04882-x</a>.","short":"M.S.A. Abdelaty, D. Kuckling, Colloid and Polymer Science 299 (2021) 1617–1629.","chicago":"Abdelaty, Momen S. A., and Dirk Kuckling. “Altering of Lower Critical Solution Temperature of Environmentally Responsive Poly (N-Isopropylacrylamide-Co-Acrylic Acid-Co-Vanillin Acrylate) Affected by Acrylic Acid, Vanillin Acrylate, and Post-Polymerization Modification.” <i>Colloid and Polymer Science</i> 299, no. 10 (2021): 1617–29. <a href=\"https://doi.org/10.1007/s00396-021-04882-x\">https://doi.org/10.1007/s00396-021-04882-x</a>.","apa":"Abdelaty, M. S. A., &#38; Kuckling, D. (2021). Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification. <i>Colloid and Polymer Science</i>, <i>299</i>(10), 1617–1629. <a href=\"https://doi.org/10.1007/s00396-021-04882-x\">https://doi.org/10.1007/s00396-021-04882-x</a>","ieee":"M. S. A. Abdelaty and D. Kuckling, “Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification,” <i>Colloid and Polymer Science</i>, vol. 299, no. 10, pp. 1617–1629, 2021, doi: <a href=\"https://doi.org/10.1007/s00396-021-04882-x\">10.1007/s00396-021-04882-x</a>."},"page":"1617-1629","_id":"31022","publisher":"Springer Science and Business Media LLC","user_id":"94","volume":299,"status":"public"},{"doi":"10.1039/d1dt03311e","language":[{"iso":"eng"}],"date_updated":"2022-07-28T10:03:45Z","publication_status":"published","intvolume":"        50","year":"2021","title":"Coupling of CO<sub>2</sub> and epoxides catalysed by novel <i>N</i>-fused mesoionic carbene complexes of nickel(<scp>ii</scp>)","publication_identifier":{"issn":["1477-9226","1477-9234"]},"author":[{"full_name":"Watt, Fabian A.","first_name":"Fabian A.","last_name":"Watt"},{"full_name":"Sieland, Benedikt","first_name":"Benedikt","last_name":"Sieland"},{"full_name":"Dickmann, Nicole","first_name":"Nicole","last_name":"Dickmann"},{"first_name":"Roland","last_name":"Schoch","full_name":"Schoch, Roland"},{"first_name":"Regine","last_name":"Herbst-Irmer","full_name":"Herbst-Irmer, Regine"},{"first_name":"Holger","last_name":"Ott","full_name":"Ott, Holger"},{"id":"53339","full_name":"Paradies, Jan","first_name":"Jan","last_name":"Paradies","orcid":"0000-0002-3698-668X"},{"last_name":"Kuckling","first_name":"Dirk","full_name":"Kuckling, Dirk","id":"287"},{"full_name":"Hohloch, Stephan","first_name":"Stephan","last_name":"Hohloch"}],"keyword":["Inorganic Chemistry"],"type":"journal_article","department":[{"_id":"163"}],"date_created":"2022-05-03T06:48:33Z","publication":"Dalton Transactions","issue":"46","user_id":"94","volume":50,"page":"17361-17371","_id":"31019","publisher":"Royal Society of Chemistry (RSC)","status":"public","citation":{"ama":"Watt FA, Sieland B, Dickmann N, et al. Coupling of CO<sub>2</sub> and epoxides catalysed by novel <i>N</i>-fused mesoionic carbene complexes of nickel(&#60;scp&#62;ii&#60;/scp&#62;). <i>Dalton Transactions</i>. 2021;50(46):17361-17371. doi:<a href=\"https://doi.org/10.1039/d1dt03311e\">10.1039/d1dt03311e</a>","bibtex":"@article{Watt_Sieland_Dickmann_Schoch_Herbst-Irmer_Ott_Paradies_Kuckling_Hohloch_2021, title={Coupling of CO<sub>2</sub> and epoxides catalysed by novel <i>N</i>-fused mesoionic carbene complexes of nickel(&#60;scp&#62;ii&#60;/scp&#62;)}, volume={50}, DOI={<a href=\"https://doi.org/10.1039/d1dt03311e\">10.1039/d1dt03311e</a>}, number={46}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Watt, Fabian A. and Sieland, Benedikt and Dickmann, Nicole and Schoch, Roland and Herbst-Irmer, Regine and Ott, Holger and Paradies, Jan and Kuckling, Dirk and Hohloch, Stephan}, year={2021}, pages={17361–17371} }","mla":"Watt, Fabian A., et al. “Coupling of CO<sub>2</sub> and Epoxides Catalysed by Novel <i>N</i>-Fused Mesoionic Carbene Complexes of Nickel(&#60;scp&#62;ii&#60;/Scp&#62;).” <i>Dalton Transactions</i>, vol. 50, no. 46, Royal Society of Chemistry (RSC), 2021, pp. 17361–71, doi:<a href=\"https://doi.org/10.1039/d1dt03311e\">10.1039/d1dt03311e</a>.","chicago":"Watt, Fabian A., Benedikt Sieland, Nicole Dickmann, Roland Schoch, Regine Herbst-Irmer, Holger Ott, Jan Paradies, Dirk Kuckling, and Stephan Hohloch. “Coupling of CO<sub>2</sub> and Epoxides Catalysed by Novel <i>N</i>-Fused Mesoionic Carbene Complexes of Nickel(&#60;scp&#62;ii&#60;/Scp&#62;).” <i>Dalton Transactions</i> 50, no. 46 (2021): 17361–71. <a href=\"https://doi.org/10.1039/d1dt03311e\">https://doi.org/10.1039/d1dt03311e</a>.","short":"F.A. Watt, B. Sieland, N. Dickmann, R. Schoch, R. Herbst-Irmer, H. Ott, J. Paradies, D. Kuckling, S. Hohloch, Dalton Transactions 50 (2021) 17361–17371.","apa":"Watt, F. A., Sieland, B., Dickmann, N., Schoch, R., Herbst-Irmer, R., Ott, H., Paradies, J., Kuckling, D., &#38; Hohloch, S. (2021). Coupling of CO<sub>2</sub> and epoxides catalysed by novel <i>N</i>-fused mesoionic carbene complexes of nickel(&#60;scp&#62;ii&#60;/scp&#62;). <i>Dalton Transactions</i>, <i>50</i>(46), 17361–17371. <a href=\"https://doi.org/10.1039/d1dt03311e\">https://doi.org/10.1039/d1dt03311e</a>","ieee":"F. A. Watt <i>et al.</i>, “Coupling of CO<sub>2</sub> and epoxides catalysed by novel <i>N</i>-fused mesoionic carbene complexes of nickel(&#60;scp&#62;ii&#60;/scp&#62;),” <i>Dalton Transactions</i>, vol. 50, no. 46, pp. 17361–17371, 2021, doi: <a href=\"https://doi.org/10.1039/d1dt03311e\">10.1039/d1dt03311e</a>."}},{"page":"1628-1636","_id":"23702","language":[{"iso":"eng"}],"publisher":"Wiley-VCH","user_id":"94","doi":"10.1002/ejoc.202100006","status":"public","year":"2021","title":"Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts","publication_identifier":{"issn":["1434-193X","1099-0690"]},"author":[{"first_name":"Carsten J.","last_name":"Schmiegel","full_name":"Schmiegel, Carsten J."},{"last_name":"Berg","first_name":"Patrik","full_name":"Berg, Patrik"},{"full_name":"Obst, Franziska","first_name":"Franziska","last_name":"Obst"},{"full_name":"Schoch, Roland","last_name":"Schoch","first_name":"Roland"},{"last_name":"Appelhans","first_name":"Dietmar","full_name":"Appelhans, Dietmar"},{"full_name":"Kuckling, Dirk","first_name":"Dirk","last_name":"Kuckling","id":"287"}],"publication_status":"published","date_updated":"2022-07-28T10:01:00Z","date_created":"2021-09-02T12:51:17Z","type":"journal_article","department":[{"_id":"311"}],"publication":"European Journal of Organic Chemistry","issue":"11","citation":{"ama":"Schmiegel CJ, Berg P, Obst F, Schoch R, Appelhans D, Kuckling D. Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts. <i>European Journal of Organic Chemistry</i>. 2021;(11):1628-1636. doi:<a href=\"https://doi.org/10.1002/ejoc.202100006\">10.1002/ejoc.202100006</a>","bibtex":"@article{Schmiegel_Berg_Obst_Schoch_Appelhans_Kuckling_2021, title={Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts}, DOI={<a href=\"https://doi.org/10.1002/ejoc.202100006\">10.1002/ejoc.202100006</a>}, number={11}, journal={European Journal of Organic Chemistry}, publisher={Wiley-VCH}, author={Schmiegel, Carsten J. and Berg, Patrik and Obst, Franziska and Schoch, Roland and Appelhans, Dietmar and Kuckling, Dirk}, year={2021}, pages={1628–1636} }","mla":"Schmiegel, Carsten J., et al. “Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts.” <i>European Journal of Organic Chemistry</i>, no. 11, Wiley-VCH, 2021, pp. 1628–36, doi:<a href=\"https://doi.org/10.1002/ejoc.202100006\">10.1002/ejoc.202100006</a>.","chicago":"Schmiegel, Carsten J., Patrik Berg, Franziska Obst, Roland Schoch, Dietmar Appelhans, and Dirk Kuckling. “Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts.” <i>European Journal of Organic Chemistry</i>, no. 11 (2021): 1628–36. <a href=\"https://doi.org/10.1002/ejoc.202100006\">https://doi.org/10.1002/ejoc.202100006</a>.","short":"C.J. Schmiegel, P. Berg, F. Obst, R. Schoch, D. Appelhans, D. Kuckling, European Journal of Organic Chemistry (2021) 1628–1636.","apa":"Schmiegel, C. J., Berg, P., Obst, F., Schoch, R., Appelhans, D., &#38; Kuckling, D. (2021). Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts. <i>European Journal of Organic Chemistry</i>, <i>11</i>, 1628–1636. <a href=\"https://doi.org/10.1002/ejoc.202100006\">https://doi.org/10.1002/ejoc.202100006</a>","ieee":"C. J. Schmiegel, P. Berg, F. Obst, R. Schoch, D. Appelhans, and D. Kuckling, “Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts,” <i>European Journal of Organic Chemistry</i>, no. 11, pp. 1628–1636, 2021, doi: <a href=\"https://doi.org/10.1002/ejoc.202100006\">10.1002/ejoc.202100006</a>."}},{"citation":{"chicago":"Jung, Dimitri, Tarik Rust, Katharina Völlmecke, Timo Schoppa, Klaus Langer, and Dirk Kuckling. “Backbone vs. Side-Chain: Two Light-Degradable Polyurethanes Based on 6-Nitropiperonal.” <i>Polymer Chemistry</i> 12 (2021): 4565–75. <a href=\"https://doi.org/10.1039/d1py00442e\">https://doi.org/10.1039/d1py00442e</a>.","short":"D. Jung, T. Rust, K. Völlmecke, T. Schoppa, K. Langer, D. Kuckling, Polymer Chemistry 12 (2021) 4565–4575.","ieee":"D. Jung, T. Rust, K. Völlmecke, T. Schoppa, K. Langer, and D. Kuckling, “Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal,” <i>Polymer Chemistry</i>, vol. 12, pp. 4565–4575, 2021, doi: <a href=\"https://doi.org/10.1039/d1py00442e\">10.1039/d1py00442e</a>.","apa":"Jung, D., Rust, T., Völlmecke, K., Schoppa, T., Langer, K., &#38; Kuckling, D. (2021). Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal. <i>Polymer Chemistry</i>, <i>12</i>, 4565–4575. <a href=\"https://doi.org/10.1039/d1py00442e\">https://doi.org/10.1039/d1py00442e</a>","bibtex":"@article{Jung_Rust_Völlmecke_Schoppa_Langer_Kuckling_2021, title={Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal}, volume={12}, DOI={<a href=\"https://doi.org/10.1039/d1py00442e\">10.1039/d1py00442e</a>}, journal={Polymer Chemistry}, publisher={RSC}, author={Jung, Dimitri and Rust, Tarik and Völlmecke, Katharina and Schoppa, Timo and Langer, Klaus and Kuckling, Dirk}, year={2021}, pages={4565–4575} }","ama":"Jung D, Rust T, Völlmecke K, Schoppa T, Langer K, Kuckling D. Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal. <i>Polymer Chemistry</i>. 2021;12:4565-4575. doi:<a href=\"https://doi.org/10.1039/d1py00442e\">10.1039/d1py00442e</a>","mla":"Jung, Dimitri, et al. “Backbone vs. Side-Chain: Two Light-Degradable Polyurethanes Based on 6-Nitropiperonal.” <i>Polymer Chemistry</i>, vol. 12, RSC, 2021, pp. 4565–75, doi:<a href=\"https://doi.org/10.1039/d1py00442e\">10.1039/d1py00442e</a>."},"publication":"Polymer Chemistry","date_created":"2021-09-02T12:34:08Z","department":[{"_id":"311"}],"type":"journal_article","author":[{"first_name":"Dimitri","last_name":"Jung","full_name":"Jung, Dimitri"},{"full_name":"Rust, Tarik","first_name":"Tarik","last_name":"Rust"},{"first_name":"Katharina","last_name":"Völlmecke","full_name":"Völlmecke, Katharina"},{"last_name":"Schoppa","first_name":"Timo","full_name":"Schoppa, Timo"},{"full_name":"Langer, Klaus","last_name":"Langer","first_name":"Klaus"},{"first_name":"Dirk","last_name":"Kuckling","full_name":"Kuckling, Dirk","id":"287"}],"publication_identifier":{"issn":["1759-9954","1759-9962"]},"status":"public","title":"Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal","year":"2021","intvolume":"        12","date_updated":"2022-07-28T10:04:03Z","publication_status":"published","_id":"23696","language":[{"iso":"eng"}],"publisher":"RSC","page":"4565-4575","volume":12,"doi":"10.1039/d1py00442e","user_id":"94"},{"citation":{"mla":"Rodin, Maksim, et al. “Dually Cross-Linked Single Networks: Structures and Applications.” <i>Chemical Society Reviews</i>, vol. 50, RSC, 2021, pp. 8147–77, doi:<a href=\"https://doi.org/10.1039/d0cs01585g\">10.1039/d0cs01585g</a>.","bibtex":"@article{Rodin_Li_Kuckling_2021, title={Dually cross-linked single networks: structures and applications}, volume={50}, DOI={<a href=\"https://doi.org/10.1039/d0cs01585g\">10.1039/d0cs01585g</a>}, journal={Chemical Society Reviews}, publisher={RSC}, author={Rodin, Maksim and Li, Jie and Kuckling, Dirk}, year={2021}, pages={8147–8177} }","ama":"Rodin M, Li J, Kuckling D. Dually cross-linked single networks: structures and applications. <i>Chemical Society Reviews</i>. 2021;50:8147-8177. doi:<a href=\"https://doi.org/10.1039/d0cs01585g\">10.1039/d0cs01585g</a>","ieee":"M. Rodin, J. Li, and D. Kuckling, “Dually cross-linked single networks: structures and applications,” <i>Chemical Society Reviews</i>, vol. 50, pp. 8147–8177, 2021, doi: <a href=\"https://doi.org/10.1039/d0cs01585g\">10.1039/d0cs01585g</a>.","apa":"Rodin, M., Li, J., &#38; Kuckling, D. (2021). Dually cross-linked single networks: structures and applications. <i>Chemical Society Reviews</i>, <i>50</i>, 8147–8177. <a href=\"https://doi.org/10.1039/d0cs01585g\">https://doi.org/10.1039/d0cs01585g</a>","short":"M. Rodin, J. Li, D. Kuckling, Chemical Society Reviews 50 (2021) 8147–8177.","chicago":"Rodin, Maksim, Jie Li, and Dirk Kuckling. “Dually Cross-Linked Single Networks: Structures and Applications.” <i>Chemical Society Reviews</i> 50 (2021): 8147–77. <a href=\"https://doi.org/10.1039/d0cs01585g\">https://doi.org/10.1039/d0cs01585g</a>."},"page":"8147-8177","_id":"23698","publisher":"RSC","user_id":"94","volume":50,"status":"public","date_created":"2021-09-02T12:38:36Z","type":"journal_article","department":[{"_id":"311"}],"publication":"Chemical Society Reviews","language":[{"iso":"eng"}],"doi":"10.1039/d0cs01585g","year":"2021","title":"Dually cross-linked single networks: structures and applications","publication_identifier":{"issn":["0306-0012","1460-4744"]},"author":[{"full_name":"Rodin, Maksim","first_name":"Maksim","last_name":"Rodin"},{"full_name":"Li, Jie","last_name":"Li","first_name":"Jie"},{"id":"287","full_name":"Kuckling, Dirk","first_name":"Dirk","last_name":"Kuckling"}],"publication_status":"published","date_updated":"2022-07-28T10:04:21Z","article_type":"review","intvolume":"        50"},{"citation":{"apa":"Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., &#38; Pylaeva, S. (2021). Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. <i>Angewandte Chemie International Edition</i>, <i>60</i>(28), 15371–15375. <a href=\"https://doi.org/10.1002/anie.202103215\">https://doi.org/10.1002/anie.202103215</a>","ieee":"A. Gurinov <i>et al.</i>, “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” <i>Angewandte Chemie International Edition</i>, vol. 60, no. 28, pp. 15371–15375, 2021, doi: <a href=\"https://doi.org/10.1002/anie.202103215\">10.1002/anie.202103215</a>.","chicago":"Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” <i>Angewandte Chemie International Edition</i> 60, no. 28 (2021): 15371–75. <a href=\"https://doi.org/10.1002/anie.202103215\">https://doi.org/10.1002/anie.202103215</a>.","short":"A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.","mla":"Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” <i>Angewandte Chemie International Edition</i>, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:<a href=\"https://doi.org/10.1002/anie.202103215\">10.1002/anie.202103215</a>.","ama":"Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. <i>Angewandte Chemie International Edition</i>. 2021;60(28):15371-15375. doi:<a href=\"https://doi.org/10.1002/anie.202103215\">10.1002/anie.202103215</a>","bibtex":"@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021, title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids}, volume={60}, DOI={<a href=\"https://doi.org/10.1002/anie.202103215\">10.1002/anie.202103215</a>}, number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty, Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375} }"},"volume":60,"user_id":"60250","publisher":"Wiley","_id":"33653","page":"15371-15375","status":"public","department":[{"_id":"613"}],"keyword":["General Chemistry","Catalysis"],"type":"journal_article","date_created":"2022-10-10T08:20:45Z","issue":"28","publication":"Angewandte Chemie International Edition","doi":"10.1002/anie.202103215","language":[{"iso":"eng"}],"intvolume":"        60","publication_status":"published","date_updated":"2022-12-09T12:19:12Z","publication_identifier":{"issn":["1433-7851","1521-3773"]},"author":[{"full_name":"Gurinov, Andrei","first_name":"Andrei","last_name":"Gurinov"},{"last_name":"Sieland","first_name":"Benedikt","full_name":"Sieland, Benedikt"},{"full_name":"Kuzhelev, Andrey","first_name":"Andrey","last_name":"Kuzhelev"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Thomas","last_name":"Prisner","full_name":"Prisner, Thomas"},{"full_name":"Paradies, Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies","first_name":"Jan","id":"53339"},{"first_name":"Marc","last_name":"Baldus","full_name":"Baldus, Marc"},{"full_name":"Ivanov, Konstantin L.","first_name":"Konstantin L.","last_name":"Ivanov"},{"id":"78888","full_name":"Pylaeva, Svetlana","last_name":"Pylaeva","first_name":"Svetlana"}],"year":"2021","title":"Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids"},{"year":"2021","title":"Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions","author":[{"full_name":"Brögelmann, T","first_name":"T","last_name":"Brögelmann"},{"full_name":"Bobzin, K","last_name":"Bobzin","first_name":"K"},{"id":"194","last_name":"Grundmeier","first_name":"Guido","full_name":"Grundmeier, Guido"},{"first_name":"T","last_name":"de los Arcos","full_name":"de los Arcos, T"},{"last_name":"Kruppe","first_name":"N C","full_name":"Kruppe, N C"},{"first_name":"S","last_name":"Schwiderek","full_name":"Schwiderek, S"},{"first_name":"M","last_name":"Carlet","full_name":"Carlet, M"}],"publication_identifier":{"issn":["0022-3727","1361-6463"]},"date_updated":"2022-12-21T09:32:39Z","publication_status":"published","intvolume":"        55","article_number":"035204","language":[{"iso":"eng"}],"doi":"10.1088/1361-6463/ac2e31","publication":"Journal of Physics D: Applied Physics","issue":"3","date_created":"2022-12-21T09:32:09Z","keyword":["Surfaces","Coatings and Films","Acoustics and Ultrasonics","Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"type":"journal_article","department":[{"_id":"302"}],"status":"public","_id":"34647","publisher":"IOP Publishing","user_id":"48864","volume":55,"citation":{"ama":"Brögelmann T, Bobzin K, Grundmeier G, et al. Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions. <i>Journal of Physics D: Applied Physics</i>. 2021;55(3). doi:<a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">10.1088/1361-6463/ac2e31</a>","bibtex":"@article{Brögelmann_Bobzin_Grundmeier_de los Arcos_Kruppe_Schwiderek_Carlet_2021, title={Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions}, volume={55}, DOI={<a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">10.1088/1361-6463/ac2e31</a>}, number={3035204}, journal={Journal of Physics D: Applied Physics}, publisher={IOP Publishing}, author={Brögelmann, T and Bobzin, K and Grundmeier, Guido and de los Arcos, T and Kruppe, N C and Schwiderek, S and Carlet, M}, year={2021} }","mla":"Brögelmann, T., et al. “Durability of Nanolayer Ti–Al–O–N Hard Coatings under Simulated Polycarbonate Melt Processing Conditions.” <i>Journal of Physics D: Applied Physics</i>, vol. 55, no. 3, 035204, IOP Publishing, 2021, doi:<a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">10.1088/1361-6463/ac2e31</a>.","chicago":"Brögelmann, T, K Bobzin, Guido Grundmeier, T de los Arcos, N C Kruppe, S Schwiderek, and M Carlet. “Durability of Nanolayer Ti–Al–O–N Hard Coatings under Simulated Polycarbonate Melt Processing Conditions.” <i>Journal of Physics D: Applied Physics</i> 55, no. 3 (2021). <a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">https://doi.org/10.1088/1361-6463/ac2e31</a>.","short":"T. Brögelmann, K. Bobzin, G. Grundmeier, T. de los Arcos, N.C. Kruppe, S. Schwiderek, M. Carlet, Journal of Physics D: Applied Physics 55 (2021).","apa":"Brögelmann, T., Bobzin, K., Grundmeier, G., de los Arcos, T., Kruppe, N. C., Schwiderek, S., &#38; Carlet, M. (2021). Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions. <i>Journal of Physics D: Applied Physics</i>, <i>55</i>(3), Article 035204. <a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">https://doi.org/10.1088/1361-6463/ac2e31</a>","ieee":"T. Brögelmann <i>et al.</i>, “Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions,” <i>Journal of Physics D: Applied Physics</i>, vol. 55, no. 3, Art. no. 035204, 2021, doi: <a href=\"https://doi.org/10.1088/1361-6463/ac2e31\">10.1088/1361-6463/ac2e31</a>."}},{"year":"2021","title":"Atomic Layer Deposition of Copper Metal Films from Cu(acac)            <sub>2</sub>            and Hydroquinone Reductant","publication_identifier":{"issn":["1438-1656","1527-2648"]},"author":[{"full_name":"Tripathi, Tripurari Sharan","first_name":"Tripurari Sharan","last_name":"Tripathi"},{"full_name":"Wilken, Martin","last_name":"Wilken","first_name":"Martin"},{"full_name":"Hoppe, Christian","last_name":"Hoppe","first_name":"Christian","id":"27401"},{"full_name":"de los Arcos, Teresa","first_name":"Teresa","last_name":"de los Arcos"},{"id":"194","full_name":"Grundmeier, Guido","first_name":"Guido","last_name":"Grundmeier"},{"first_name":"Anjana","last_name":"Devi","full_name":"Devi, Anjana"},{"full_name":"Karppinen, Maarit","last_name":"Karppinen","first_name":"Maarit"}],"publication_status":"published","date_updated":"2022-12-21T09:31:52Z","intvolume":"        23","article_number":"2100446","language":[{"iso":"eng"}],"doi":"10.1002/adem.202100446","issue":"10","publication":"Advanced Engineering Materials","date_created":"2022-12-21T09:30:44Z","type":"journal_article","keyword":["Condensed Matter Physics","General Materials Science"],"department":[{"_id":"302"}],"status":"public","publisher":"Wiley","_id":"34645","user_id":"48864","volume":23,"citation":{"mla":"Tripathi, Tripurari Sharan, et al. “Atomic Layer Deposition of Copper Metal Films from Cu(Acac)            <sub>2</sub>            and Hydroquinone Reductant.” <i>Advanced Engineering Materials</i>, vol. 23, no. 10, 2100446, Wiley, 2021, doi:<a href=\"https://doi.org/10.1002/adem.202100446\">10.1002/adem.202100446</a>.","ama":"Tripathi TS, Wilken M, Hoppe C, et al. Atomic Layer Deposition of Copper Metal Films from Cu(acac)            <sub>2</sub>            and Hydroquinone Reductant. <i>Advanced Engineering Materials</i>. 2021;23(10). doi:<a href=\"https://doi.org/10.1002/adem.202100446\">10.1002/adem.202100446</a>","bibtex":"@article{Tripathi_Wilken_Hoppe_de los Arcos_Grundmeier_Devi_Karppinen_2021, title={Atomic Layer Deposition of Copper Metal Films from Cu(acac)            <sub>2</sub>            and Hydroquinone Reductant}, volume={23}, DOI={<a href=\"https://doi.org/10.1002/adem.202100446\">10.1002/adem.202100446</a>}, number={102100446}, journal={Advanced Engineering Materials}, publisher={Wiley}, author={Tripathi, Tripurari Sharan and Wilken, Martin and Hoppe, Christian and de los Arcos, Teresa and Grundmeier, Guido and Devi, Anjana and Karppinen, Maarit}, year={2021} }","apa":"Tripathi, T. S., Wilken, M., Hoppe, C., de los Arcos, T., Grundmeier, G., Devi, A., &#38; Karppinen, M. (2021). Atomic Layer Deposition of Copper Metal Films from Cu(acac)            <sub>2</sub>            and Hydroquinone Reductant. <i>Advanced Engineering Materials</i>, <i>23</i>(10), Article 2100446. <a href=\"https://doi.org/10.1002/adem.202100446\">https://doi.org/10.1002/adem.202100446</a>","ieee":"T. S. Tripathi <i>et al.</i>, “Atomic Layer Deposition of Copper Metal Films from Cu(acac)            <sub>2</sub>            and Hydroquinone Reductant,” <i>Advanced Engineering Materials</i>, vol. 23, no. 10, Art. no. 2100446, 2021, doi: <a href=\"https://doi.org/10.1002/adem.202100446\">10.1002/adem.202100446</a>.","short":"T.S. Tripathi, M. Wilken, C. Hoppe, T. de los Arcos, G. Grundmeier, A. Devi, M. Karppinen, Advanced Engineering Materials 23 (2021).","chicago":"Tripathi, Tripurari Sharan, Martin Wilken, Christian Hoppe, Teresa de los Arcos, Guido Grundmeier, Anjana Devi, and Maarit Karppinen. “Atomic Layer Deposition of Copper Metal Films from Cu(Acac)            <sub>2</sub>            and Hydroquinone Reductant.” <i>Advanced Engineering Materials</i> 23, no. 10 (2021). <a href=\"https://doi.org/10.1002/adem.202100446\">https://doi.org/10.1002/adem.202100446</a>."}},{"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>}, number={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }","ama":"Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>. 2021;154(7):074107. doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>","mla":"Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, 2021, p. 074107, doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","chicago":"Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i> 154, no. 7 (2021): 074107. <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>.","short":"S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.","ieee":"S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, p. 074107, 2021, doi: <a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","apa":"Ghasemi, S. A., &#38; Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>, <i>154</i>(7), 074107. <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>"},"issue":"7","publication":"The Journal of Chemical Physics","department":[{"_id":"304"}],"type":"journal_article","date_created":"2022-01-31T10:59:01Z","intvolume":"       154","date_updated":"2022-01-31T10:59:48Z","author":[{"full_name":"Ghasemi, S. Alireza","last_name":"Ghasemi","first_name":"S. Alireza"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"status":"public","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","year":"2021","volume":154,"doi":"10.1063/5.0037319","user_id":"71692","_id":"29699","language":[{"iso":"eng"}],"page":"074107"},{"user_id":"71051","volume":5,"publisher":"IOP Publishing","_id":"33587","status":"public","citation":{"apa":"Ranjbar, A., Mirhosseini, H., &#38; Kühne, T. D. (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>","ieee":"A. Ranjbar, H. Mirhosseini, and T. D. 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>.","chicago":"Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D 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>.","short":"A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5 (2021).","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>.","ama":"Ranjbar A, Mirhosseini H, Kühne TD. 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>","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 D}, year={2021} }"},"doi":"10.1088/2515-7639/ac363d","article_number":"015001","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-10-09T15:25:19Z","intvolume":"         5","year":"2021","title":"On topological materials as photocatalysts for water splitting by visible light","publication_identifier":{"issn":["2515-7639"]},"author":[{"full_name":"Ranjbar, Ahmad","last_name":"Ranjbar","first_name":"Ahmad"},{"first_name":"Hossein","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein"},{"last_name":"Kühne","first_name":"Thomas D","full_name":"Kühne, Thomas D"}],"type":"journal_article","keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"department":[{"_id":"613"}],"date_created":"2022-10-09T15:25:09Z","abstract":[{"lang":"eng","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>"}],"publication":"Journal of Physics: Materials","issue":"1"},{"page":"22563-22572","publisher":"Royal Society of Chemistry (RSC)","_id":"33643","user_id":"71051","volume":9,"status":"public","citation":{"ama":"Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials Chemistry A</i>. 2021;9(39):22563-22572. doi:<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>","bibtex":"@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title={When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials}, volume={9}, DOI={<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>}, number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}, year={2021}, pages={22563–22572} }","mla":"Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry A</i>, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>.","short":"J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.","chicago":"Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry A</i> 9, no. 39 (2021): 22563–72. <a href=\"https://doi.org/10.1039/d1ta05122a\">https://doi.org/10.1039/d1ta05122a</a>.","apa":"Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., &#38; Oschatz, M. (2021). When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials Chemistry A</i>, <i>9</i>(39), 22563–22572. <a href=\"https://doi.org/10.1039/d1ta05122a\">https://doi.org/10.1039/d1ta05122a</a>","ieee":"J. J. Heske <i>et al.</i>, “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials,” <i>Journal of Materials Chemistry A</i>, vol. 9, no. 39, pp. 22563–22572, 2021, doi: <a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>."},"language":[{"iso":"eng"}],"doi":"10.1039/d1ta05122a","title":"When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials","year":"2021","author":[{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"full_name":"Walczak, Ralf","last_name":"Walczak","first_name":"Ralf"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"full_name":"Youk, Sol","last_name":"Youk","first_name":"Sol"},{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Martin","last_name":"Oschatz","full_name":"Oschatz, Martin"}],"publication_identifier":{"issn":["2050-7488","2050-7496"]},"date_updated":"2022-10-10T08:09:44Z","publication_status":"published","intvolume":"         9","date_created":"2022-10-10T08:08:53Z","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"type":"journal_article","department":[{"_id":"613"}],"issue":"39","publication":"Journal of Materials Chemistry A","abstract":[{"text":"<jats:p>The origin of strong interactions between water molecules and porous C<jats:sub>2</jats:sub>N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.</jats:p>","lang":"eng"}]},{"publication_status":"published","date_updated":"2022-10-10T08:12:16Z","intvolume":"        11","year":"2021","title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","author":[{"first_name":"Deepak","last_name":"Ojha","full_name":"Ojha, Deepak"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"}],"publication_identifier":{"issn":["2045-2322"]},"doi":"10.1038/s41598-021-81635-4","article_number":"2456","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>Vibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.</jats:p>","lang":"eng"}],"issue":"1","publication":"Scientific Reports","type":"journal_article","keyword":["Multidisciplinary"],"department":[{"_id":"613"}],"date_created":"2022-10-10T08:12:00Z","status":"public","user_id":"71051","volume":11,"_id":"33645","publisher":"Springer Science and Business Media LLC","citation":{"ieee":"D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,” <i>Scientific Reports</i>, vol. 11, no. 1, Art. no. 2456, 2021, doi: <a href=\"https://doi.org/10.1038/s41598-021-81635-4\">10.1038/s41598-021-81635-4</a>.","apa":"Ojha, D., &#38; Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. <i>Scientific Reports</i>, <i>11</i>(1), Article 2456. <a href=\"https://doi.org/10.1038/s41598-021-81635-4\">https://doi.org/10.1038/s41598-021-81635-4</a>","chicago":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” <i>Scientific Reports</i> 11, no. 1 (2021). <a href=\"https://doi.org/10.1038/s41598-021-81635-4\">https://doi.org/10.1038/s41598-021-81635-4</a>.","short":"D. Ojha, T. Kühne, Scientific Reports 11 (2021).","mla":"Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” <i>Scientific Reports</i>, vol. 11, no. 1, 2456, Springer Science and Business Media LLC, 2021, doi:<a href=\"https://doi.org/10.1038/s41598-021-81635-4\">10.1038/s41598-021-81635-4</a>.","bibtex":"@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}, volume={11}, DOI={<a href=\"https://doi.org/10.1038/s41598-021-81635-4\">10.1038/s41598-021-81635-4</a>}, number={12456}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }","ama":"Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. <i>Scientific Reports</i>. 2021;11(1). doi:<a href=\"https://doi.org/10.1038/s41598-021-81635-4\">10.1038/s41598-021-81635-4</a>"}},{"status":"public","_id":"33644","publisher":"American Chemical Society (ACS)","page":"867-874","volume":125,"user_id":"71051","citation":{"mla":"Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>.","bibtex":"@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021}, pages={867–874} }","ama":"Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. <i>The Journal of Physical Chemistry A</i>. 2021;125(3):867-874. doi:<a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>","ieee":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” <i>The Journal of Physical Chemistry A</i>, vol. 125, no. 3, pp. 867–874, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">10.1021/acs.jpca.0c11296</a>.","apa":"Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., &#38; Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. <i>The Journal of Physical Chemistry A</i>, <i>125</i>(3), 867–874. <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">https://doi.org/10.1021/acs.jpca.0c11296</a>","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.","chicago":"Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” <i>The Journal of Physical Chemistry A</i> 125, no. 3 (2021): 867–74. <a href=\"https://doi.org/10.1021/acs.jpca.0c11296\">https://doi.org/10.1021/acs.jpca.0c11296</a>."},"publication_identifier":{"issn":["1089-5639","1520-5215"]},"author":[{"id":"78888","full_name":"Pylaeva, Svetlana","last_name":"Pylaeva","first_name":"Svetlana"},{"full_name":"Marx, Patrick","last_name":"Marx","first_name":"Patrick"},{"last_name":"Singh","first_name":"Gurjot","full_name":"Singh, Gurjot"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Roemelt","first_name":"Michael","full_name":"Roemelt, Michael"},{"id":"60250","first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam"}],"year":"2021","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","intvolume":"       125","date_updated":"2022-10-10T08:11:18Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.0c11296","publication":"The Journal of Physical Chemistry A","issue":"3","date_created":"2022-10-10T08:10:52Z","department":[{"_id":"613"}],"type":"journal_article","keyword":["Physical and Theoretical Chemistry"]},{"status":"public","_id":"33649","publisher":"Wiley","user_id":"71051","volume":4,"citation":{"chicago":"Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” <i>Advanced Theory and Simulations</i> 4, no. 4 (2021). <a href=\"https://doi.org/10.1002/adts.202000269\">https://doi.org/10.1002/adts.202000269</a>.","short":"J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).","ieee":"J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,” <i>Advanced Theory and Simulations</i>, vol. 4, no. 4, Art. no. 2000269, 2021, doi: <a href=\"https://doi.org/10.1002/adts.202000269\">10.1002/adts.202000269</a>.","apa":"Kessler, J., Calcavecchia, F., &#38; Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. <i>Advanced Theory and Simulations</i>, <i>4</i>(4), Article 2000269. <a href=\"https://doi.org/10.1002/adts.202000269\">https://doi.org/10.1002/adts.202000269</a>","bibtex":"@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={<a href=\"https://doi.org/10.1002/adts.202000269\">10.1002/adts.202000269</a>}, number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley}, author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021} }","ama":"Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. <i>Advanced Theory and Simulations</i>. 2021;4(4). doi:<a href=\"https://doi.org/10.1002/adts.202000269\">10.1002/adts.202000269</a>","mla":"Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” <i>Advanced Theory and Simulations</i>, vol. 4, no. 4, 2000269, Wiley, 2021, doi:<a href=\"https://doi.org/10.1002/adts.202000269\">10.1002/adts.202000269</a>."},"title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo","year":"2021","author":[{"last_name":"Kessler","first_name":"Jan","orcid":"0000-0002-8705-6992","full_name":"Kessler, Jan","id":"65425"},{"full_name":"Calcavecchia, Francesco","last_name":"Calcavecchia","first_name":"Francesco"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"publication_identifier":{"issn":["2513-0390","2513-0390"]},"publication_status":"published","date_updated":"2022-10-10T08:15:37Z","intvolume":"         4","article_number":"2000269","language":[{"iso":"eng"}],"doi":"10.1002/adts.202000269","issue":"4","publication":"Advanced Theory and Simulations","date_created":"2022-10-10T08:15:23Z","keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"],"type":"journal_article","department":[{"_id":"613"}]},{"author":[{"last_name":"Ghasemi","first_name":"Alireza","full_name":"Ghasemi, Alireza","id":"77282"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"year":"2021","title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","intvolume":"       154","publication_status":"published","date_updated":"2022-10-10T08:14:57Z","language":[{"iso":"eng"}],"article_number":"074107","doi":"10.1063/5.0037319","publication":"The Journal of Chemical Physics","issue":"7","date_created":"2022-10-10T08:14:44Z","department":[{"_id":"613"}],"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"type":"journal_article","status":"public","publisher":"AIP Publishing","_id":"33648","volume":154,"user_id":"71051","citation":{"apa":"Ghasemi, A., &#38; Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>, <i>154</i>(7), Article 074107. <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>","ieee":"A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, Art. no. 074107, 2021, doi: <a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).","chicago":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i> 154, no. 7 (2021). <a href=\"https://doi.org/10.1063/5.0037319\">https://doi.org/10.1063/5.0037319</a>.","mla":"Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” <i>The Journal of Chemical Physics</i>, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>.","ama":"Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. <i>The Journal of Chemical Physics</i>. 2021;154(7). doi:<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>","bibtex":"@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={<a href=\"https://doi.org/10.1063/5.0037319\">10.1063/5.0037319</a>}, number={7074107}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi, Alireza and Kühne, Thomas}, year={2021} }"}},{"issue":"8","publication":"Materials Research Express","abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn1.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>), perchlorate (ClO<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{4}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>4</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn2.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>), bis(fluorosulfonyl)imide (FSI<jats:sup>−</jats:sup>), and bis(trifluoromethanesulfonyl)imide (TFSI<jats:sup>−</jats:sup>), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn3.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula> are the most stable ones. These PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn4.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula> anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.</jats:p>","lang":"eng"}],"date_created":"2022-10-10T08:22:50Z","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"type":"journal_article","department":[{"_id":"613"}],"title":"A combinatorial study of electrochemical anion intercalation into graphite","year":"2021","author":[{"first_name":"Manjusha","last_name":"Chugh","full_name":"Chugh, Manjusha","id":"71511"},{"full_name":"Jain, Mitisha","first_name":"Mitisha","last_name":"Jain"},{"last_name":"Wang","first_name":"Gang","full_name":"Wang, Gang"},{"full_name":"Nia, Ali Shaygan","last_name":"Nia","first_name":"Ali Shaygan"},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publication_identifier":{"issn":["2053-1591"]},"date_updated":"2022-10-10T08:23:07Z","publication_status":"published","intvolume":"         8","article_number":"085502","language":[{"iso":"eng"}],"doi":"10.1088/2053-1591/ac1965","citation":{"ieee":"M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” <i>Materials Research Express</i>, vol. 8, no. 8, Art. no. 085502, 2021, doi: <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>.","apa":"Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &#38; Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. <i>Materials Research Express</i>, <i>8</i>(8), Article 085502. <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">https://doi.org/10.1088/2053-1591/ac1965</a>","chicago":"Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” <i>Materials Research Express</i> 8, no. 8 (2021). <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">https://doi.org/10.1088/2053-1591/ac1965</a>.","short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).","mla":"Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” <i>Materials Research Express</i>, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>.","bibtex":"@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial study of electrochemical anion intercalation into graphite}, volume={8}, DOI={<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>}, number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","ama":"Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. <i>Materials Research Express</i>. 2021;8(8). doi:<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>"},"status":"public","publisher":"IOP Publishing","_id":"33655","user_id":"71051","volume":8},{"date_created":"2022-10-10T08:24:47Z","type":"journal_article","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"department":[{"_id":"613"}],"issue":"10","publication":"Micromachines","abstract":[{"text":"<jats:p>We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.</jats:p>","lang":"eng"}],"article_number":"1212","language":[{"iso":"eng"}],"doi":"10.3390/mi12101212","title":"Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase","year":"2021","author":[{"last_name":"Partovi-Azar","first_name":"Pouya","full_name":"Partovi-Azar, Pouya"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"}],"publication_identifier":{"issn":["2072-666X"]},"publication_status":"published","date_updated":"2022-10-10T08:24:57Z","intvolume":"        12","citation":{"apa":"Partovi-Azar, P., &#38; Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. <i>Micromachines</i>, <i>12</i>(10), Article 1212. <a href=\"https://doi.org/10.3390/mi12101212\">https://doi.org/10.3390/mi12101212</a>","ieee":"P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,” <i>Micromachines</i>, vol. 12, no. 10, Art. no. 1212, 2021, doi: <a href=\"https://doi.org/10.3390/mi12101212\">10.3390/mi12101212</a>.","short":"P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).","chicago":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” <i>Micromachines</i> 12, no. 10 (2021). <a href=\"https://doi.org/10.3390/mi12101212\">https://doi.org/10.3390/mi12101212</a>.","mla":"Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” <i>Micromachines</i>, vol. 12, no. 10, 1212, MDPI AG, 2021, doi:<a href=\"https://doi.org/10.3390/mi12101212\">10.3390/mi12101212</a>.","ama":"Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. <i>Micromachines</i>. 2021;12(10). doi:<a href=\"https://doi.org/10.3390/mi12101212\">10.3390/mi12101212</a>","bibtex":"@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={<a href=\"https://doi.org/10.3390/mi12101212\">10.3390/mi12101212</a>}, number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar, Pouya and Kühne, Thomas}, year={2021} }"},"_id":"33658","publisher":"MDPI AG","user_id":"71051","volume":12,"status":"public"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"last_name":"Teixeira","first_name":"Ivo F.","full_name":"Teixeira, Ivo F."},{"full_name":"Naik, Aakash","first_name":"Aakash","last_name":"Naik"},{"id":"53238","last_name":"Heske","first_name":"Julian Joachim","full_name":"Heske, Julian Joachim"},{"full_name":"Cruz, Daniel","first_name":"Daniel","last_name":"Cruz"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"}],"title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","year":"2021","intvolume":"       125","date_updated":"2022-10-10T08:18:22Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.1c03947","publication":"The Journal of Physical Chemistry C","issue":"25","date_created":"2022-10-10T08:17:26Z","department":[{"_id":"613"}],"type":"journal_article","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"status":"public","publisher":"American Chemical Society (ACS)","_id":"33651","page":"13749-13758","volume":125,"user_id":"71051","citation":{"apa":"Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., &#38; Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(25), 13749–13758. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>","ieee":"S. K. Sahoo <i>et al.</i>, “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, pp. 13749–13758, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","chicago":"Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i> 125, no. 25 (2021): 13749–58. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>.","short":"S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.","mla":"Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","ama":"Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. <i>The Journal of Physical Chemistry C</i>. 2021;125(25):13749-13758. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>","bibtex":"@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }"}}]