[{"publisher":"Royal Society of Chemistry (RSC)","date_created":"2022-10-10T08:08:53Z","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","issue":"39","year":"2021","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"language":[{"iso":"eng"}],"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"}],"date_updated":"2022-10-10T08:09:44Z","author":[{"first_name":"Julian Joachim","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"first_name":"Ralf","full_name":"Walczak, Ralf","last_name":"Walczak"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"last_name":"Youk","full_name":"Youk, Sol","first_name":"Sol"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"}],"volume":9,"doi":"10.1039/d1ta05122a","publication_status":"published","publication_identifier":{"issn":["2050-7488","2050-7496"]},"citation":{"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.","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>.","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>.","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>"},"page":"22563-22572","intvolume":"         9","_id":"33643","user_id":"71051","department":[{"_id":"613"}],"type":"journal_article","status":"public"},{"department":[{"_id":"613"}],"user_id":"71051","_id":"33645","language":[{"iso":"eng"}],"keyword":["Multidisciplinary"],"article_number":"2456","publication":"Scientific Reports","type":"journal_article","status":"public","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"}],"volume":11,"date_created":"2022-10-10T08:12:00Z","author":[{"full_name":"Ojha, Deepak","last_name":"Ojha","first_name":"Deepak"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"publisher":"Springer Science and Business Media LLC","date_updated":"2022-10-10T08:12:16Z","doi":"10.1038/s41598-021-81635-4","title":"Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy","issue":"1","publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","intvolume":"        11","citation":{"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} }","short":"D. Ojha, T. Kühne, Scientific Reports 11 (2021).","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>.","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>.","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>"},"year":"2021"},{"user_id":"71051","department":[{"_id":"613"}],"_id":"33644","type":"journal_article","status":"public","author":[{"id":"78888","full_name":"Pylaeva, Svetlana","last_name":"Pylaeva","first_name":"Svetlana"},{"first_name":"Patrick","full_name":"Marx, Patrick","last_name":"Marx"},{"first_name":"Gurjot","last_name":"Singh","full_name":"Singh, Gurjot"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Roemelt, Michael","last_name":"Roemelt","first_name":"Michael"},{"full_name":"Elgabarty, Hossam","id":"60250","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"}],"volume":125,"date_updated":"2022-10-10T08:11:18Z","doi":"10.1021/acs.jpca.0c11296","publication_status":"published","publication_identifier":{"issn":["1089-5639","1520-5215"]},"citation":{"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>","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} }","short":"S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 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>","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>.","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>."},"intvolume":"       125","page":"867-874","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry"],"publication":"The Journal of Physical Chemistry A","date_created":"2022-10-10T08:10:52Z","publisher":"American Chemical Society (ACS)","title":"Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids","issue":"3","year":"2021"},{"publication_identifier":{"issn":["2513-0390","2513-0390"]},"publication_status":"published","intvolume":"         4","citation":{"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>","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>.","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).","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} }","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>.","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>"},"date_updated":"2022-10-10T08:15:37Z","volume":4,"author":[{"first_name":"Jan","full_name":"Kessler, Jan","id":"65425","last_name":"Kessler","orcid":"0000-0002-8705-6992"},{"full_name":"Calcavecchia, Francesco","last_name":"Calcavecchia","first_name":"Francesco"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"doi":"10.1002/adts.202000269","type":"journal_article","status":"public","_id":"33649","department":[{"_id":"613"}],"user_id":"71051","article_number":"2000269","issue":"4","year":"2021","publisher":"Wiley","date_created":"2022-10-10T08:15:23Z","title":"Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo","publication":"Advanced Theory and Simulations","keyword":["Multidisciplinary","Modeling and Simulation","Numerical Analysis","Statistics and Probability"],"language":[{"iso":"eng"}]},{"publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"issue":"7","year":"2021","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>","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} }","short":"A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).","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>.","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>.","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>.","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>"},"intvolume":"       154","publisher":"AIP Publishing","date_updated":"2022-10-10T08:14:57Z","author":[{"first_name":"Alireza","last_name":"Ghasemi","id":"77282","full_name":"Ghasemi, Alireza"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2022-10-10T08:14:44Z","volume":154,"title":"Artificial neural networks for the kinetic energy functional of non-interacting fermions","doi":"10.1063/5.0037319","type":"journal_article","publication":"The Journal of Chemical Physics","status":"public","_id":"33648","user_id":"71051","department":[{"_id":"613"}],"article_number":"074107","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"language":[{"iso":"eng"}]},{"publication":"Materials Research Express","type":"journal_article","abstract":[{"lang":"eng","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>"}],"status":"public","_id":"33655","department":[{"_id":"613"}],"user_id":"71051","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"article_number":"085502","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2053-1591"]},"publication_status":"published","issue":"8","year":"2021","intvolume":"         8","citation":{"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>.","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>.","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>","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>","short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).","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} }","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>."},"publisher":"IOP Publishing","date_updated":"2022-10-10T08:23:07Z","volume":8,"author":[{"first_name":"Manjusha","id":"71511","full_name":"Chugh, Manjusha","last_name":"Chugh"},{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"first_name":"Gang","full_name":"Wang, Gang","last_name":"Wang"},{"full_name":"Nia, Ali Shaygan","last_name":"Nia","first_name":"Ali Shaygan"},{"last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2022-10-10T08:22:50Z","title":"A combinatorial study of electrochemical anion intercalation into graphite","doi":"10.1088/2053-1591/ac1965"},{"date_created":"2022-10-10T08:24:47Z","author":[{"first_name":"Pouya","last_name":"Partovi-Azar","full_name":"Partovi-Azar, Pouya"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"}],"volume":12,"publisher":"MDPI AG","date_updated":"2022-10-10T08:24:57Z","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","issue":"10","publication_status":"published","publication_identifier":{"issn":["2072-666X"]},"citation":{"ama":"Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. <i>Micromachines</i>. 2021;12(10). doi:<a href=\"https://doi.org/10.3390/mi12101212\">10.3390/mi12101212</a>","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>.","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>.","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>","short":"P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).","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} }","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>."},"intvolume":"        12","year":"2021","user_id":"71051","department":[{"_id":"613"}],"_id":"33658","language":[{"iso":"eng"}],"article_number":"1212","keyword":["Electrical and Electronic Engineering","Mechanical Engineering","Control and Systems Engineering"],"type":"journal_article","publication":"Micromachines","status":"public","abstract":[{"lang":"eng","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>"}]},{"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"publication":"The Journal of Physical Chemistry C","publisher":"American Chemical Society (ACS)","date_created":"2022-10-10T08:17:26Z","title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","issue":"25","year":"2021","_id":"33651","department":[{"_id":"613"}],"user_id":"71051","type":"journal_article","status":"public","date_updated":"2022-10-10T08:18:22Z","volume":125,"author":[{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"last_name":"Teixeira","full_name":"Teixeira, Ivo F.","first_name":"Ivo F."},{"last_name":"Naik","full_name":"Naik, Aakash","first_name":"Aakash"},{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"last_name":"Cruz","full_name":"Cruz, Daniel","first_name":"Daniel"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"last_name":"Savateev","full_name":"Savateev, Aleksandr","first_name":"Aleksandr"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"doi":"10.1021/acs.jpcc.1c03947","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       125","page":"13749-13758","citation":{"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>.","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>","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>.","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} }","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.","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>"}},{"type":"journal_article","publication":"Computational Materials Science","status":"public","_id":"33657","user_id":"71051","department":[{"_id":"613"}],"article_number":"110567","keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["0927-0256"]},"year":"2021","citation":{"bibtex":"@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated approach for developing neural network interatomic potentials with FLAME}, volume={197}, DOI={<a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">10.1016/j.commatsci.2021.110567</a>}, number={110567}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","short":"H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).","mla":"Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” <i>Computational Materials Science</i>, vol. 197, 110567, Elsevier BV, 2021, doi:<a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">10.1016/j.commatsci.2021.110567</a>.","apa":"Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., &#38; Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. <i>Computational Materials Science</i>, <i>197</i>, Article 110567. <a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">https://doi.org/10.1016/j.commatsci.2021.110567</a>","ama":"Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. <i>Computational Materials Science</i>. 2021;197. doi:<a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">10.1016/j.commatsci.2021.110567</a>","ieee":"H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” <i>Computational Materials Science</i>, vol. 197, Art. no. 110567, 2021, doi: <a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">10.1016/j.commatsci.2021.110567</a>.","chicago":"Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” <i>Computational Materials Science</i> 197 (2021). <a href=\"https://doi.org/10.1016/j.commatsci.2021.110567\">https://doi.org/10.1016/j.commatsci.2021.110567</a>."},"intvolume":"       197","publisher":"Elsevier BV","date_updated":"2022-10-10T08:24:13Z","date_created":"2022-10-10T08:23:50Z","author":[{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini"},{"last_name":"Tahmasbi","full_name":"Tahmasbi, Hossein","first_name":"Hossein"},{"last_name":"Kuchana","full_name":"Kuchana, Sai Ram","first_name":"Sai Ram"},{"first_name":"Alireza","id":"77282","full_name":"Ghasemi, Alireza","last_name":"Ghasemi"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"volume":197,"title":"An automated approach for developing neural network interatomic potentials with FLAME","doi":"10.1016/j.commatsci.2021.110567"},{"citation":{"apa":"Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., &#38; Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi &#38; A. N. Baranov (Eds.), <i>Terahertz Emitters, Receivers, and Applications XII</i>. SPIE. <a href=\"https://doi.org/10.1117/12.2594143\">https://doi.org/10.1117/12.2594143</a>","short":"V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.","mla":"Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” <i>Terahertz Emitters, Receivers, and Applications XII</i>, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:<a href=\"https://doi.org/10.1117/12.2594143\">10.1117/12.2594143</a>.","bibtex":"@inproceedings{Balos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title={Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}, DOI={<a href=\"https://doi.org/10.1117/12.2594143\">10.1117/12.2594143</a>}, booktitle={Terahertz Emitters, Receivers, and Applications XII}, publisher={SPIE}, author={Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}, editor={Razeghi, Manijeh and Baranov, Alexei N.}, year={2021} }","chicago":"Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In <i>Terahertz Emitters, Receivers, and Applications XII</i>, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. <a href=\"https://doi.org/10.1117/12.2594143\">https://doi.org/10.1117/12.2594143</a>.","ieee":"V. Balos <i>et al.</i>, “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in <i>Terahertz Emitters, Receivers, and Applications XII</i>, 2021, doi: <a href=\"https://doi.org/10.1117/12.2594143\">10.1117/12.2594143</a>.","ama":"Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. <i>Terahertz Emitters, Receivers, and Applications XII</i>. SPIE; 2021. doi:<a href=\"https://doi.org/10.1117/12.2594143\">10.1117/12.2594143</a>"},"year":"2021","publication_status":"published","doi":"10.1117/12.2594143","title":"Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields","author":[{"first_name":"Vasileios","full_name":"Balos, Vasileios","last_name":"Balos"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","id":"60250","orcid":"0000-0002-4945-1481","last_name":"Elgabarty"},{"first_name":"Martin","last_name":"Wolf","full_name":"Wolf, Martin"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"last_name":"Netz","full_name":"Netz, Roland","first_name":"Roland"},{"first_name":"Douwe Jan","last_name":"Bonthuis","full_name":"Bonthuis, Douwe Jan"},{"last_name":"Kaliannan","full_name":"Kaliannan, Naveen","first_name":"Naveen"},{"first_name":"Philip","last_name":"Loche","full_name":"Loche, Philip"},{"last_name":"Kampfrath","full_name":"Kampfrath, Tobias","first_name":"Tobias"},{"first_name":"Mohsen","full_name":"Sajadi, Mohsen","last_name":"Sajadi"}],"date_created":"2022-10-10T08:21:46Z","publisher":"SPIE","date_updated":"2022-10-10T08:22:17Z","status":"public","editor":[{"last_name":"Razeghi","full_name":"Razeghi, Manijeh","first_name":"Manijeh"},{"full_name":"Baranov, Alexei N.","last_name":"Baranov","first_name":"Alexei N."}],"type":"conference","publication":"Terahertz Emitters, Receivers, and Applications XII","language":[{"iso":"eng"}],"user_id":"71051","department":[{"_id":"613"}],"_id":"33654"},{"status":"public","type":"journal_article","publication":"Carbon","keyword":["General Chemistry","General Materials Science"],"language":[{"iso":"eng"}],"_id":"33656","user_id":"71051","department":[{"_id":"613"}],"year":"2021","citation":{"apa":"Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., &#38; Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. <i>Carbon</i>, <i>181</i>, 370–378. <a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">https://doi.org/10.1016/j.carbon.2021.05.026</a>","short":"M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.","mla":"Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” <i>Carbon</i>, vol. 181, Elsevier BV, 2021, pp. 370–78, doi:<a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">10.1016/j.carbon.2021.05.026</a>.","bibtex":"@article{Wang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title={A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}, volume={181}, DOI={<a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">10.1016/j.carbon.2021.05.026</a>}, journal={Carbon}, publisher={Elsevier BV}, author={Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2021}, pages={370–378} }","ama":"Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. <i>Carbon</i>. 2021;181:370-378. doi:<a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">10.1016/j.carbon.2021.05.026</a>","ieee":"M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,” <i>Carbon</i>, vol. 181, pp. 370–378, 2021, doi: <a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">10.1016/j.carbon.2021.05.026</a>.","chicago":"Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” <i>Carbon</i> 181 (2021): 370–78. <a href=\"https://doi.org/10.1016/j.carbon.2021.05.026\">https://doi.org/10.1016/j.carbon.2021.05.026</a>."},"page":"370-378","intvolume":"       181","publication_status":"published","publication_identifier":{"issn":["0008-6223"]},"title":"A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states","doi":"10.1016/j.carbon.2021.05.026","publisher":"Elsevier BV","date_updated":"2022-10-10T08:23:35Z","date_created":"2022-10-10T08:23:22Z","author":[{"first_name":"Mengying","last_name":"Wang","full_name":"Wang, Mengying"},{"first_name":"Ahmad","full_name":"Ranjbar, Ahmad","last_name":"Ranjbar"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"last_name":"Belosludov","full_name":"Belosludov, Rodion V.","first_name":"Rodion V."},{"full_name":"Kawazoe, Yoshiyuki","last_name":"Kawazoe","first_name":"Yoshiyuki"},{"first_name":"Yunye","last_name":"Liang","full_name":"Liang, Yunye"}],"volume":181},{"language":[{"iso":"eng"}],"keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"article_number":"015001","department":[{"_id":"613"}],"user_id":"71051","_id":"33659","status":"public","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","type":"journal_article","doi":"10.1088/2515-7639/ac363d","title":"On topological materials as photocatalysts for water splitting by visible light","volume":5,"author":[{"full_name":"Ranjbar, Ahmad","last_name":"Ranjbar","first_name":"Ahmad"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2022-10-10T08:25:19Z","date_updated":"2022-10-10T08:25:30Z","publisher":"IOP Publishing","intvolume":"         5","citation":{"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>.","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>.","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>","short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).","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} }","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>.","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>"},"year":"2021","issue":"1","publication_identifier":{"issn":["2515-7639"]},"publication_status":"published"},{"citation":{"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).","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} }","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>.","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>","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>.","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>.","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>"},"intvolume":"       304","year":"2021","publication_status":"published","publication_identifier":{"issn":["0926-3373"]},"doi":"10.1016/j.apcatb.2021.120965","title":"Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst","date_created":"2022-10-11T08:14:22Z","author":[{"last_name":"da Silva","full_name":"da Silva, Marcos A.R.","first_name":"Marcos A.R."},{"first_name":"Ingrid F.","last_name":"Silva","full_name":"Silva, Ingrid F."},{"first_name":"Qi","last_name":"Xue","full_name":"Xue, Qi"},{"last_name":"Lo","full_name":"Lo, Benedict T.W.","first_name":"Benedict T.W."},{"last_name":"Tarakina","full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V."},{"last_name":"Nunes","full_name":"Nunes, Barbara N.","first_name":"Barbara N."},{"full_name":"Adler, Peter","last_name":"Adler","first_name":"Peter"},{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"full_name":"Bahnemann, Detlef W.","last_name":"Bahnemann","first_name":"Detlef W."},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"},{"first_name":"Aleksandr","full_name":"Savateev, Aleksandr","last_name":"Savateev"},{"last_name":"Ribeiro","full_name":"Ribeiro, Caue","first_name":"Caue"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"first_name":"Ivo F.","last_name":"Teixeira","full_name":"Teixeira, Ivo F."}],"volume":304,"publisher":"Elsevier BV","date_updated":"2022-10-11T08:14:47Z","status":"public","type":"journal_article","publication":"Applied Catalysis B: Environmental","language":[{"iso":"eng"}],"article_number":"120965","keyword":["Process Chemistry and Technology","General Environmental Science","Catalysis"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33681"},{"_id":"33675","department":[{"_id":"613"}],"user_id":"71051","keyword":["Inorganic Chemistry"],"language":[{"iso":"eng"}],"publication":"Dalton Transactions","type":"journal_article","abstract":[{"lang":"eng","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>"}],"status":"public","publisher":"Royal Society of Chemistry (RSC)","date_updated":"2022-10-11T08:08:35Z","volume":51,"date_created":"2022-10-11T08:08:11Z","author":[{"last_name":"Mai","full_name":"Mai, Lukas","first_name":"Lukas"},{"full_name":"Maniar, Dina","last_name":"Maniar","first_name":"Dina"},{"first_name":"Frederik","full_name":"Zysk, Frederik","id":"14757","last_name":"Zysk"},{"first_name":"Judith","full_name":"Schöbel, Judith","last_name":"Schöbel"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"last_name":"Loos","full_name":"Loos, Katja","first_name":"Katja"},{"first_name":"Anjana","full_name":"Devi, Anjana","last_name":"Devi"}],"title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","doi":"10.1039/d1dt03753f","publication_identifier":{"issn":["1477-9226","1477-9234"]},"publication_status":"published","issue":"4","year":"2021","page":"1384-1394","intvolume":"        51","citation":{"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} }","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>.","short":"L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.","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>","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>.","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>"}},{"date_created":"2021-11-02T14:54:31Z","author":[{"full_name":"Wiecher, Carsten","last_name":"Wiecher","first_name":"Carsten"},{"last_name":"Fischbach","full_name":"Fischbach, Jannik","first_name":"Jannik"},{"first_name":"Joel","full_name":"Greenyer, Joel","last_name":"Greenyer"},{"first_name":"Andreas","full_name":"Vogelsang, Andreas","last_name":"Vogelsang"},{"last_name":"Wolff","full_name":"Wolff, Carsten","first_name":"Carsten"},{"full_name":"Dumitrescu, Roman","id":"16190","last_name":"Dumitrescu","first_name":"Roman"}],"date_updated":"2022-10-13T11:01:39Z","title":"Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal","publication_status":"published","citation":{"ama":"Wiecher C, Fischbach J, Greenyer J, Vogelsang A, Wolff C, Dumitrescu R. Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal. <i>arXiv preprint</i>. 2021.","ieee":"C. Wiecher, J. Fischbach, J. Greenyer, A. Vogelsang, C. Wolff, and R. Dumitrescu, “Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal,” <i>arXiv preprint</i>, 2021.","chicago":"Wiecher, Carsten, Jannik Fischbach, Joel Greenyer, Andreas Vogelsang, Carsten Wolff, and Roman Dumitrescu. “Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal.” <i>ArXiv Preprint</i>, 2021.","bibtex":"@article{Wiecher_Fischbach_Greenyer_Vogelsang_Wolff_Dumitrescu_2021, title={Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal}, journal={arXiv preprint}, author={Wiecher, Carsten and Fischbach, Jannik and Greenyer, Joel and Vogelsang, Andreas and Wolff, Carsten and Dumitrescu, Roman}, year={2021} }","short":"C. Wiecher, J. Fischbach, J. Greenyer, A. Vogelsang, C. Wolff, R. Dumitrescu, ArXiv Preprint (2021).","mla":"Wiecher, Carsten, et al. “Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal.” <i>ArXiv Preprint</i>, 2021.","apa":"Wiecher, C., Fischbach, J., Greenyer, J., Vogelsang, A., Wolff, C., &#38; Dumitrescu, R. (2021). Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal. <i>ArXiv Preprint</i>."},"year":"2021","user_id":"15782","department":[{"_id":"563"}],"publication_date":"2021-07-12","_id":"27058","language":[{"iso":"eng"}],"type":"newspaper_article","publication":"arXiv preprint","status":"public"},{"date_created":"2022-01-12T10:27:23Z","author":[{"first_name":"Robert","last_name":"Feldhans","full_name":"Feldhans, Robert"},{"first_name":"Adrian","full_name":"Wilke, Adrian","id":"9101","last_name":"Wilke","orcid":"0000-0002-6575-807X"},{"id":"11871","full_name":"Heindorf, Stefan","last_name":"Heindorf","orcid":"0000-0002-4525-6865","first_name":"Stefan"},{"first_name":"Mohammad Hossein","full_name":"Shaker, Mohammad Hossein","last_name":"Shaker"},{"first_name":"Barbara","last_name":"Hammer","full_name":"Hammer, Barbara"},{"last_name":"Ngonga Ngomo","full_name":"Ngonga Ngomo, Axel-Cyrille","id":"65716","first_name":"Axel-Cyrille"},{"first_name":"Eyke","id":"48129","full_name":"Hüllermeier, Eyke","last_name":"Hüllermeier"}],"date_updated":"2022-10-15T19:54:20Z","publisher":"Springer International Publishing","oa":"1","doi":"10.1007/978-3-030-91608-4_11","main_file_link":[{"url":"https://papers.dice-research.org/2021/IDEAL2021_DriftDetectionEmbeddings/Drift-Detection-in-Text-Data-with-Document-Embeddings-public.pdf","open_access":"1"}],"title":"Drift Detection in Text Data with Document Embeddings","related_material":{"link":[{"url":"https://link.springer.com/chapter/10.1007/978-3-030-91608-4_11","relation":"confirmation"}]},"publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030916077","9783030916084"]},"publication_status":"published","citation":{"chicago":"Feldhans, Robert, Adrian Wilke, Stefan Heindorf, Mohammad Hossein Shaker, Barbara Hammer, Axel-Cyrille Ngonga Ngomo, and Eyke Hüllermeier. “Drift Detection in Text Data with Document Embeddings.” In <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>. Cham: Springer International Publishing, 2021. <a href=\"https://doi.org/10.1007/978-3-030-91608-4_11\">https://doi.org/10.1007/978-3-030-91608-4_11</a>.","ieee":"R. Feldhans <i>et al.</i>, “Drift Detection in Text Data with Document Embeddings,” in <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>, Cham: Springer International Publishing, 2021.","ama":"Feldhans R, Wilke A, Heindorf S, et al. Drift Detection in Text Data with Document Embeddings. In: <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>. Springer International Publishing; 2021. doi:<a href=\"https://doi.org/10.1007/978-3-030-91608-4_11\">10.1007/978-3-030-91608-4_11</a>","apa":"Feldhans, R., Wilke, A., Heindorf, S., Shaker, M. H., Hammer, B., Ngonga Ngomo, A.-C., &#38; Hüllermeier, E. (2021). Drift Detection in Text Data with Document Embeddings. In <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>. Springer International Publishing. <a href=\"https://doi.org/10.1007/978-3-030-91608-4_11\">https://doi.org/10.1007/978-3-030-91608-4_11</a>","bibtex":"@inbook{Feldhans_Wilke_Heindorf_Shaker_Hammer_Ngonga Ngomo_Hüllermeier_2021, place={Cham}, title={Drift Detection in Text Data with Document Embeddings}, DOI={<a href=\"https://doi.org/10.1007/978-3-030-91608-4_11\">10.1007/978-3-030-91608-4_11</a>}, booktitle={Intelligent Data Engineering and Automated Learning – IDEAL 2021}, publisher={Springer International Publishing}, author={Feldhans, Robert and Wilke, Adrian and Heindorf, Stefan and Shaker, Mohammad Hossein and Hammer, Barbara and Ngonga Ngomo, Axel-Cyrille and Hüllermeier, Eyke}, year={2021} }","mla":"Feldhans, Robert, et al. “Drift Detection in Text Data with Document Embeddings.” <i>Intelligent Data Engineering and Automated Learning – IDEAL 2021</i>, Springer International Publishing, 2021, doi:<a href=\"https://doi.org/10.1007/978-3-030-91608-4_11\">10.1007/978-3-030-91608-4_11</a>.","short":"R. Feldhans, A. Wilke, S. Heindorf, M.H. Shaker, B. Hammer, A.-C. Ngonga Ngomo, E. Hüllermeier, in: Intelligent Data Engineering and Automated Learning – IDEAL 2021, Springer International Publishing, Cham, 2021."},"year":"2021","place":"Cham","department":[{"_id":"574"}],"user_id":"11871","_id":"29292","language":[{"iso":"eng"}],"publication":"Intelligent Data Engineering and Automated Learning – IDEAL 2021","type":"book_chapter","status":"public"},{"oa":"1","date_updated":"2022-10-17T15:06:40Z","date_created":"2022-01-12T10:21:10Z","author":[{"first_name":"Caglar","id":"43817","full_name":"Demir, Caglar","last_name":"Demir"},{"full_name":"Moussallem, Diego","id":"71635","last_name":"Moussallem","first_name":"Diego"},{"orcid":"0000-0002-4525-6865","last_name":"Heindorf","id":"11871","full_name":"Heindorf, Stefan","first_name":"Stefan"},{"first_name":"Axel-Cyrille","id":"65716","full_name":"Ngonga Ngomo, Axel-Cyrille","last_name":"Ngonga Ngomo"}],"title":"Convolutional Hypercomplex Embeddings for Link Prediction","main_file_link":[{"open_access":"1","url":"https://papers.dice-research.org/2021/ACML2021_HyperConv/public.pdf"}],"year":"2021","citation":{"ieee":"C. Demir, D. Moussallem, S. Heindorf, and A.-C. Ngonga Ngomo, “Convolutional Hypercomplex Embeddings for Link Prediction,” 2021.","chicago":"Demir, Caglar, Diego Moussallem, Stefan Heindorf, and Axel-Cyrille Ngonga Ngomo. “Convolutional Hypercomplex Embeddings for Link Prediction.” In <i>The 13th Asian Conference on Machine Learning, ACML 2021</i>, 2021.","ama":"Demir C, Moussallem D, Heindorf S, Ngonga Ngomo A-C. Convolutional Hypercomplex Embeddings for Link Prediction. In: <i>The 13th Asian Conference on Machine Learning, ACML 2021</i>. ; 2021.","mla":"Demir, Caglar, et al. “Convolutional Hypercomplex Embeddings for Link Prediction.” <i>The 13th Asian Conference on Machine Learning, ACML 2021</i>, 2021.","bibtex":"@inproceedings{Demir_Moussallem_Heindorf_Ngonga Ngomo_2021, title={Convolutional Hypercomplex Embeddings for Link Prediction}, booktitle={The 13th Asian Conference on Machine Learning, ACML 2021}, author={Demir, Caglar and Moussallem, Diego and Heindorf, Stefan and Ngonga Ngomo, Axel-Cyrille}, year={2021} }","short":"C. Demir, D. Moussallem, S. Heindorf, A.-C. Ngonga Ngomo, in: The 13th Asian Conference on Machine Learning, ACML 2021, 2021.","apa":"Demir, C., Moussallem, D., Heindorf, S., &#38; Ngonga Ngomo, A.-C. (2021). Convolutional Hypercomplex Embeddings for Link Prediction. <i>The 13th Asian Conference on Machine Learning, ACML 2021</i>."},"_id":"29287","external_id":{"arxiv":["2106.15230"]},"department":[{"_id":"574"}],"user_id":"11871","language":[{"iso":"eng"}],"publication":"The 13th Asian Conference on Machine Learning, ACML 2021","type":"conference","abstract":[{"lang":"eng","text":"Knowledge graph embedding research has mainly focused on the two smallest\r\nnormed division algebras, $\\mathbb{R}$ and $\\mathbb{C}$. Recent results suggest\r\nthat trilinear products of quaternion-valued embeddings can be a more effective\r\nmeans to tackle link prediction. In addition, models based on convolutions on\r\nreal-valued embeddings often yield state-of-the-art results for link\r\nprediction. In this paper, we investigate a composition of convolution\r\noperations with hypercomplex multiplications. We propose the four approaches\r\nQMult, OMult, ConvQ and ConvO to tackle the link prediction problem. QMult and\r\nOMult can be considered as quaternion and octonion extensions of previous\r\nstate-of-the-art approaches, including DistMult and ComplEx. ConvQ and ConvO\r\nbuild upon QMult and OMult by including convolution operations in a way\r\ninspired by the residual learning framework. We evaluated our approaches on\r\nseven link prediction datasets including WN18RR, FB15K-237 and YAGO3-10.\r\nExperimental results suggest that the benefits of learning hypercomplex-valued\r\nvector representations become more apparent as the size and complexity of the\r\nknowledge graph grows. ConvO outperforms state-of-the-art approaches on\r\nFB15K-237 in MRR, Hit@1 and Hit@3, while QMult, OMult, ConvQ and ConvO\r\noutperform state-of-the-approaches on YAGO3-10 in all metrics. Results also\r\nsuggest that link prediction performances can be further improved via\r\nprediction averaging. To foster reproducible research, we provide an\r\nopen-source implementation of approaches, including training and evaluation\r\nscripts as well as pretrained models."}],"status":"public"},{"publication_status":"published","citation":{"apa":"Nickchen, T., Heindorf, S., &#38; Engels, G. (2021). Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts. <i>2021 IEEE Winter Conference on Applications of Computer Vision (WACV)</i>. <a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">https://doi.org/10.1109/wacv48630.2021.00204</a>","mla":"Nickchen, Tobias, et al. “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts.” <i>2021 IEEE Winter Conference on Applications of Computer Vision (WACV)</i>, IEEE, 2021, doi:<a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">10.1109/wacv48630.2021.00204</a>.","short":"T. Nickchen, S. Heindorf, G. Engels, in: 2021 IEEE Winter Conference on Applications of Computer Vision (WACV), IEEE, 2021.","bibtex":"@inproceedings{Nickchen_Heindorf_Engels_2021, title={Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts}, DOI={<a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">10.1109/wacv48630.2021.00204</a>}, booktitle={2021 IEEE Winter Conference on Applications of Computer Vision (WACV)}, publisher={IEEE}, author={Nickchen, Tobias and Heindorf, Stefan and Engels, Gregor}, year={2021} }","ama":"Nickchen T, Heindorf S, Engels G. Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts. In: <i>2021 IEEE Winter Conference on Applications of Computer Vision (WACV)</i>. IEEE; 2021. doi:<a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">10.1109/wacv48630.2021.00204</a>","chicago":"Nickchen, Tobias, Stefan Heindorf, and Gregor Engels. “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts.” In <i>2021 IEEE Winter Conference on Applications of Computer Vision (WACV)</i>. IEEE, 2021. <a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">https://doi.org/10.1109/wacv48630.2021.00204</a>.","ieee":"T. Nickchen, S. Heindorf, and G. Engels, “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts,” 2021, doi: <a href=\"https://doi.org/10.1109/wacv48630.2021.00204\">10.1109/wacv48630.2021.00204</a>."},"year":"2021","date_created":"2022-01-12T10:31:42Z","author":[{"first_name":"Tobias","id":"27340","full_name":"Nickchen, Tobias","orcid":"0000-0001-8958-9330","last_name":"Nickchen"},{"first_name":"Stefan","last_name":"Heindorf","orcid":"0000-0002-4525-6865","id":"11871","full_name":"Heindorf, Stefan"},{"first_name":"Gregor","id":"107","full_name":"Engels, Gregor","last_name":"Engels"}],"oa":"1","publisher":"IEEE","date_updated":"2022-10-17T15:07:38Z","doi":"10.1109/wacv48630.2021.00204","main_file_link":[{"open_access":"1","url":"https://openaccess.thecvf.com/content/WACV2021/papers/Nickchen_Generating_Physically_Sound_Training_Data_for_Image_Recognition_of_Additively_WACV_2021_paper.pdf"}],"title":"Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts","publication":"2021 IEEE Winter Conference on Applications of Computer Vision (WACV)","type":"conference","status":"public","department":[{"_id":"66"},{"_id":"574"}],"user_id":"11871","_id":"29294","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]},{"date_updated":"2022-10-20T12:44:31Z","author":[{"first_name":"Goran","id":"41936","full_name":"Piskachev, Goran","orcid":"0000-0003-4424-5838","last_name":"Piskachev"},{"full_name":"Krishnamurthy, Ranjith","last_name":"Krishnamurthy","first_name":"Ranjith"},{"first_name":"Eric","id":"59256","full_name":"Bodden, Eric","last_name":"Bodden","orcid":"0000-0003-3470-3647"}],"date_created":"2021-10-18T12:53:15Z","title":"SecuCheck: Engineering configurable taint analysis for software developers","year":"2021","citation":{"ama":"Piskachev G, Krishnamurthy R, Bodden E. SecuCheck: Engineering configurable taint analysis for software developers. In: <i>2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)</i>. ; 2021.","ieee":"G. Piskachev, R. Krishnamurthy, and E. Bodden, “SecuCheck: Engineering configurable taint analysis for software developers,” 2021.","chicago":"Piskachev, Goran, Ranjith Krishnamurthy, and Eric Bodden. “SecuCheck: Engineering Configurable Taint Analysis for Software Developers.” In <i>2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)</i>, 2021.","mla":"Piskachev, Goran, et al. “SecuCheck: Engineering Configurable Taint Analysis for Software Developers.” <i>2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)</i>, 2021.","short":"G. Piskachev, R. Krishnamurthy, E. Bodden, in: 2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM), 2021.","bibtex":"@inproceedings{Piskachev_Krishnamurthy_Bodden_2021, title={SecuCheck: Engineering configurable taint analysis for software developers}, booktitle={2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)}, author={Piskachev, Goran and Krishnamurthy, Ranjith and Bodden, Eric}, year={2021} }","apa":"Piskachev, G., Krishnamurthy, R., &#38; Bodden, E. (2021). SecuCheck: Engineering configurable taint analysis for software developers. <i>2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)</i>."},"_id":"26407","user_id":"15249","department":[{"_id":"76"},{"_id":"662"}],"language":[{"iso":"eng"}],"type":"conference","publication":"2021 IEEE 21st International Working Conference on Source Code Analysis and Manipulation (SCAM)","status":"public"},{"type":"conference","publication":"Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering","status":"public","_id":"22463","user_id":"15249","department":[{"_id":"76"}],"language":[{"iso":"eng"}],"year":"2021","citation":{"apa":"Luo, L., Schäf, M., Sanchez, D., &#38; Bodden, E. (2021). IDE Support for Cloud-Based Static Analyses. <i>Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering</i>.","short":"L. Luo, M. Schäf, D. Sanchez, E. Bodden, in: Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering, 2021.","mla":"Luo, Linghui, et al. “IDE Support for Cloud-Based Static Analyses.” <i>Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering</i>, 2021.","bibtex":"@inproceedings{Luo_Schäf_Sanchez_Bodden_2021, title={IDE Support for Cloud-Based Static Analyses}, booktitle={Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering}, author={Luo, Linghui and Schäf, Martin and Sanchez, Daniel and Bodden, Eric}, year={2021} }","ieee":"L. Luo, M. Schäf, D. Sanchez, and E. Bodden, “IDE Support for Cloud-Based Static Analyses,” 2021.","chicago":"Luo, Linghui, Martin Schäf, Daniel Sanchez, and Eric Bodden. “IDE Support for Cloud-Based Static Analyses.” In <i>Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering</i>, 2021.","ama":"Luo L, Schäf M, Sanchez D, Bodden E. IDE Support for Cloud-Based Static Analyses. In: <i>Proceedings of the 29th ACM Joint Meeting on European Software Engineering Conference and Symposium on the Foundations of Software Engineering</i>. ; 2021."},"date_updated":"2022-10-20T13:11:45Z","date_created":"2021-06-17T10:18:05Z","author":[{"first_name":"Linghui","full_name":"Luo, Linghui","last_name":"Luo"},{"first_name":"Martin","last_name":"Schäf","full_name":"Schäf, Martin"},{"first_name":"Daniel","last_name":"Sanchez","full_name":"Sanchez, Daniel"},{"first_name":"Eric","full_name":"Bodden, Eric","id":"59256","last_name":"Bodden","orcid":"0000-0003-3470-3647"}],"title":"IDE Support for Cloud-Based Static Analyses"}]