[{"year":"2024","intvolume":"        26","citation":{"short":"M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).","bibtex":"@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>}, number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }","mla":"Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” <i>Entropy</i>, vol. 26, no. 4, 322, MDPI AG, 2024, doi:<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>.","apa":"Lass, M., Kenter, T., Plessl, C., &#38; Brehm, M. (2024). Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. <i>Entropy</i>, <i>26</i>(4), Article 322. <a href=\"https://doi.org/10.3390/e26040322\">https://doi.org/10.3390/e26040322</a>","ama":"Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. <i>Entropy</i>. 2024;26(4). doi:<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>","chicago":"Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” <i>Entropy</i> 26, no. 4 (2024). <a href=\"https://doi.org/10.3390/e26040322\">https://doi.org/10.3390/e26040322</a>.","ieee":"M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” <i>Entropy</i>, vol. 26, no. 4, Art. no. 322, 2024, doi: <a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>."},"publication_identifier":{"issn":["1099-4300"]},"publication_status":"published","issue":"4","title":"Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations","doi":"10.3390/e26040322","date_updated":"2024-04-12T18:34:32Z","publisher":"MDPI AG","volume":26,"author":[{"last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"last_name":"Brehm","full_name":"Brehm, Martin","id":"100167","first_name":"Martin"}],"date_created":"2024-04-12T18:31:39Z","abstract":[{"text":"We present a novel approach to characterize and quantify microheterogeneity and microphase separation in computer simulations of complex liquid mixtures. Our post-processing method is based on local density fluctuations of the different constituents in sampling spheres of varying size. It can be easily applied to both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic boundary conditions. Multidimensional correlation of the density distributions yields a clear picture of the domain formation due to the subtle balance of different interactions. We apply our approach to the example of force field molecular dynamics simulations of imidazolium-based ionic liquids with different side chain lengths at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct liquid domains. We put the results into the context of existing microheterogeneity analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore, we show how to estimate the configuration entropy from our analysis, and we investigate voids in the system. The analysis has been implemented into our program package TRAVIS and is thus available as free software.","lang":"eng"}],"status":"public","publication":"Entropy","type":"journal_article","article_number":"322","language":[{"iso":"eng"}],"_id":"53474","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"803"}],"user_id":"24135"},{"year":"2023","intvolume":"        14","page":"4775-4785","citation":{"apa":"Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &#38; Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. <i>J. Phys. Chem. Lett.</i>, <i>14</i>, 4775–4785. <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">https://doi.org/10.1021/acs.jpclett.3c00595</a>","short":"M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.","mla":"Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” <i>J. Phys. Chem. Lett.</i>, vol. 14, 2023, pp. 4775–85, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>.","bibtex":"@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>}, journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2023}, pages={4775–4785} }","ieee":"M.-A. Codescu <i>et al.</i>, “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,” <i>J. Phys. Chem. Lett.</i>, vol. 14, pp. 4775–4785, 2023, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>.","chicago":"Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” <i>J. Phys. Chem. Lett.</i> 14 (2023): 4775–85. <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">https://doi.org/10.1021/acs.jpclett.3c00595</a>.","ama":"Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. <i>J Phys Chem Lett</i>. 2023;14:4775-4785. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>"},"title":"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole","doi":"10.1021/acs.jpclett.3c00595","date_updated":"2023-05-16T20:49:18Z","volume":14,"date_created":"2023-05-16T20:22:06Z","author":[{"last_name":"Codescu","full_name":"Codescu, M.-A.","first_name":"M.-A."},{"full_name":"Kunze, T.","last_name":"Kunze","first_name":"T."},{"first_name":"M.","full_name":"Weiß, M.","last_name":"Weiß"},{"id":"100167","full_name":"Brehm, Martin","last_name":"Brehm","first_name":"Martin"},{"first_name":"O.","full_name":"Kornilov, O.","last_name":"Kornilov"},{"first_name":"D.","full_name":"Sebastiani, D.","last_name":"Sebastiani"},{"full_name":"Nibbering, E. T. J.","last_name":"Nibbering","first_name":"E. T. J."}],"status":"public","publication":"J. Phys. Chem. Lett.","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","_id":"45013","department":[{"_id":"803"}],"user_id":"100167"},{"year":"2023","page":"8755-8766","citation":{"bibtex":"@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}, volume={25 (12)}, DOI={<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm, Martin}, year={2023}, pages={8755–8766} }","mla":"Roos, E., et al. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i>, vol. 25 (12), 2023, pp. 8755–66, doi:<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>.","short":"E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.","apa":"Roos, E., Sebastiani, D., &#38; Brehm, M. (2023). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. <i>Phys. Chem. Chem. Phys.</i>, <i>25 (12)</i>, 8755–8766. <a href=\"https://doi.org/10.1039/D2CP05636D\">https://doi.org/10.1039/D2CP05636D</a>","chicago":"Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i> 25 (12) (2023): 8755–66. <a href=\"https://doi.org/10.1039/D2CP05636D\">https://doi.org/10.1039/D2CP05636D</a>.","ieee":"E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” <i>Phys. Chem. Chem. Phys.</i>, vol. 25 (12), pp. 8755–8766, 2023, doi: <a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>.","ama":"Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. <i>Phys Chem Chem Phys</i>. 2023;25 (12):8755-8766. doi:<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>"},"date_updated":"2023-05-16T20:49:07Z","volume":"25 (12)","date_created":"2023-05-16T20:22:06Z","author":[{"last_name":"Roos","full_name":"Roos, E.","first_name":"E."},{"first_name":"D.","last_name":"Sebastiani","full_name":"Sebastiani, D."},{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"}],"title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures","doi":"10.1039/D2CP05636D","publication":"Phys. Chem. Chem. Phys.","type":"journal_article","status":"public","_id":"45012","department":[{"_id":"803"}],"user_id":"100167","language":[{"iso":"eng"}],"extern":"1"},{"department":[{"_id":"803"}],"user_id":"100167","_id":"45011","extern":"1","language":[{"iso":"eng"}],"publication":"J. Polym. Sci.","type":"journal_article","status":"public","volume":"61 (5)","author":[{"full_name":"Radicke, J.","last_name":"Radicke","first_name":"J."},{"first_name":"E.","last_name":"Roos","full_name":"Roos, E."},{"first_name":"D.","full_name":"Sebastiani, D.","last_name":"Sebastiani"},{"first_name":"Martin","id":"100167","full_name":"Brehm, Martin","last_name":"Brehm"},{"last_name":"Kressler","full_name":"Kressler, J.","first_name":"J."}],"date_created":"2023-05-16T20:22:06Z","date_updated":"2023-05-16T20:48:58Z","doi":"10.1002/pol.20220687","title":"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose","page":"372-384","citation":{"short":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.","mla":"Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” <i>J. Polym. Sci.</i>, vol. 61 (5), 2023, pp. 372–84, doi:<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>.","bibtex":"@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>}, journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }","apa":"Radicke, J., Roos, E., Sebastiani, D., Brehm, M., &#38; Kressler, J. (2023). Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. <i>J. Polym. Sci.</i>, <i>61 (5)</i>, 372–384. <a href=\"https://doi.org/10.1002/pol.20220687\">https://doi.org/10.1002/pol.20220687</a>","ama":"Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. <i>J Polym Sci</i>. 2023;61 (5):372-384. doi:<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>","chicago":"Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” <i>J. Polym. Sci.</i> 61 (5) (2023): 372–84. <a href=\"https://doi.org/10.1002/pol.20220687\">https://doi.org/10.1002/pol.20220687</a>.","ieee":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,” <i>J. Polym. Sci.</i>, vol. 61 (5), pp. 372–384, 2023, doi: <a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>."},"year":"2023"},{"doi":"10.1103/physrevb.105.085409","title":"Second-harmonic generation in atomically thin <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions","volume":105,"date_created":"2022-10-11T08:12:23Z","author":[{"first_name":"Ruiming","last_name":"Zhang","full_name":"Zhang, Ruiming"},{"full_name":"Ruan, Wei","last_name":"Ruan","first_name":"Wei"},{"first_name":"Junyao","full_name":"Yu, Junyao","last_name":"Yu"},{"full_name":"Gao, Libo","last_name":"Gao","first_name":"Libo"},{"first_name":"Helmuth","full_name":"Berger, Helmuth","last_name":"Berger"},{"full_name":"Forró, László","last_name":"Forró","first_name":"László"},{"first_name":"Kenji","full_name":"Watanabe, Kenji","last_name":"Watanabe"},{"first_name":"Takashi","last_name":"Taniguchi","full_name":"Taniguchi, Takashi"},{"full_name":"Ranjbar, Ahmad","last_name":"Ranjbar","first_name":"Ahmad"},{"first_name":"Rodion V.","full_name":"Belosludov, Rodion V.","last_name":"Belosludov"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"full_name":"Bahramy, Mohammad Saeed","last_name":"Bahramy","first_name":"Mohammad Saeed"},{"first_name":"Xiaoxiang","last_name":"Xi","full_name":"Xi, Xiaoxiang"}],"publisher":"American Physical Society (APS)","date_updated":"2022-10-11T08:12:43Z","intvolume":"       105","citation":{"short":"R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).","bibtex":"@article{Zhang_Ruan_Yu_Gao_Berger_Forró_Watanabe_Taniguchi_Ranjbar_Belosludov_et al._2022, title={Second-harmonic generation in atomically thin &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;1&#60;/mml:mn&#62;&#60;mml:mi&#62;T&#60;/mml:mi&#62;&#60;mml:mtext&#62;−&#60;/mml:mtext&#62;&#60;mml:mi&#62;Ti&#60;/mml:mi&#62;&#60;mml:msub&#62;&#60;mml:mrow&#62;&#60;mml:mi&#62;Se&#60;/mml:mi&#62;&#60;/mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; and its possible origin from charge density wave transitions}, volume={105}, DOI={<a href=\"https://doi.org/10.1103/physrevb.105.085409\">10.1103/physrevb.105.085409</a>}, number={8085409}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zhang, Ruiming and Ruan, Wei and Yu, Junyao and Gao, Libo and Berger, Helmuth and Forró, László and Watanabe, Kenji and Taniguchi, Takashi and Ranjbar, Ahmad and Belosludov, Rodion V. and et al.}, year={2022} }","mla":"Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;1&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;T&#60;/Mml:Mi&#62;&#60;mml:Mtext&#62;−&#60;/Mml:Mtext&#62;&#60;mml:Mi&#62;Ti&#60;/Mml:Mi&#62;&#60;mml:Msub&#62;&#60;mml:Mrow&#62;&#60;mml:Mi&#62;Se&#60;/Mml:Mi&#62;&#60;/Mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; and Its Possible Origin from Charge Density Wave Transitions.” <i>Physical Review B</i>, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:<a href=\"https://doi.org/10.1103/physrevb.105.085409\">10.1103/physrevb.105.085409</a>.","apa":"Zhang, R., Ruan, W., Yu, J., Gao, L., Berger, H., Forró, L., Watanabe, K., Taniguchi, T., Ranjbar, A., Belosludov, R. V., Kühne, T., Bahramy, M. S., &#38; Xi, X. (2022). Second-harmonic generation in atomically thin &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;1&#60;/mml:mn&#62;&#60;mml:mi&#62;T&#60;/mml:mi&#62;&#60;mml:mtext&#62;−&#60;/mml:mtext&#62;&#60;mml:mi&#62;Ti&#60;/mml:mi&#62;&#60;mml:msub&#62;&#60;mml:mrow&#62;&#60;mml:mi&#62;Se&#60;/mml:mi&#62;&#60;/mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; and its possible origin from charge density wave transitions. <i>Physical Review B</i>, <i>105</i>(8), Article 085409. <a href=\"https://doi.org/10.1103/physrevb.105.085409\">https://doi.org/10.1103/physrevb.105.085409</a>","ieee":"R. Zhang <i>et al.</i>, “Second-harmonic generation in atomically thin &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;1&#60;/mml:mn&#62;&#60;mml:mi&#62;T&#60;/mml:mi&#62;&#60;mml:mtext&#62;−&#60;/mml:mtext&#62;&#60;mml:mi&#62;Ti&#60;/mml:mi&#62;&#60;mml:msub&#62;&#60;mml:mrow&#62;&#60;mml:mi&#62;Se&#60;/mml:mi&#62;&#60;/mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; and its possible origin from charge density wave transitions,” <i>Physical Review B</i>, vol. 105, no. 8, Art. no. 085409, 2022, doi: <a href=\"https://doi.org/10.1103/physrevb.105.085409\">10.1103/physrevb.105.085409</a>.","chicago":"Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró, Kenji Watanabe, et al. “Second-Harmonic Generation in Atomically Thin &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;1&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;T&#60;/Mml:Mi&#62;&#60;mml:Mtext&#62;−&#60;/Mml:Mtext&#62;&#60;mml:Mi&#62;Ti&#60;/Mml:Mi&#62;&#60;mml:Msub&#62;&#60;mml:Mrow&#62;&#60;mml:Mi&#62;Se&#60;/Mml:Mi&#62;&#60;/Mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; and Its Possible Origin from Charge Density Wave Transitions.” <i>Physical Review B</i> 105, no. 8 (2022). <a href=\"https://doi.org/10.1103/physrevb.105.085409\">https://doi.org/10.1103/physrevb.105.085409</a>.","ama":"Zhang R, Ruan W, Yu J, et al. Second-harmonic generation in atomically thin &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;1&#60;/mml:mn&#62;&#60;mml:mi&#62;T&#60;/mml:mi&#62;&#60;mml:mtext&#62;−&#60;/mml:mtext&#62;&#60;mml:mi&#62;Ti&#60;/mml:mi&#62;&#60;mml:msub&#62;&#60;mml:mrow&#62;&#60;mml:mi&#62;Se&#60;/mml:mi&#62;&#60;/mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; and its possible origin from charge density wave transitions. <i>Physical Review B</i>. 2022;105(8). doi:<a href=\"https://doi.org/10.1103/physrevb.105.085409\">10.1103/physrevb.105.085409</a>"},"year":"2022","issue":"8","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"085409","department":[{"_id":"613"}],"user_id":"71051","_id":"33679","status":"public","publication":"Physical Review B","type":"journal_article"},{"year":"2022","intvolume":"        32","citation":{"mla":"Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” <i>Advanced Functional Materials</i>, vol. 32, no. 20, 2110930, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/adfm.202110930\">10.1002/adfm.202110930</a>.","bibtex":"@article{Khazaei_Ranjbar_Kang_Liang_Khaledialidusti_Bae_Raebiger_Wang_Han_Mizoguchi_et al._2022, title={Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators}, volume={32}, DOI={<a href=\"https://doi.org/10.1002/adfm.202110930\">10.1002/adfm.202110930</a>}, number={202110930}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Khazaei, Mohammad and Ranjbar, Ahmad and Kang, Yoon‐Gu and Liang, Yunye and Khaledialidusti, Rasoul and Bae, Soungmin and Raebiger, Hannes and Wang, Vei and Han, Myung Joon and Mizoguchi, Hiroshi and et al.}, year={2022} }","short":"M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).","apa":"Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S., Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T., Belosludov, R. V., Ohno, K., &#38; Hosono, H. (2022). Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. <i>Advanced Functional Materials</i>, <i>32</i>(20), Article 2110930. <a href=\"https://doi.org/10.1002/adfm.202110930\">https://doi.org/10.1002/adfm.202110930</a>","ama":"Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. <i>Advanced Functional Materials</i>. 2022;32(20). doi:<a href=\"https://doi.org/10.1002/adfm.202110930\">10.1002/adfm.202110930</a>","chicago":"Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti, Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” <i>Advanced Functional Materials</i> 32, no. 20 (2022). <a href=\"https://doi.org/10.1002/adfm.202110930\">https://doi.org/10.1002/adfm.202110930</a>.","ieee":"M. Khazaei <i>et al.</i>, “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators,” <i>Advanced Functional Materials</i>, vol. 32, no. 20, Art. no. 2110930, 2022, doi: <a href=\"https://doi.org/10.1002/adfm.202110930\">10.1002/adfm.202110930</a>."},"publication_identifier":{"issn":["1616-301X","1616-3028"]},"publication_status":"published","issue":"20","title":"Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators","doi":"10.1002/adfm.202110930","publisher":"Wiley","date_updated":"2022-10-11T08:15:28Z","volume":32,"author":[{"last_name":"Khazaei","full_name":"Khazaei, Mohammad","first_name":"Mohammad"},{"first_name":"Ahmad","full_name":"Ranjbar, Ahmad","last_name":"Ranjbar"},{"first_name":"Yoon‐Gu","last_name":"Kang","full_name":"Kang, Yoon‐Gu"},{"first_name":"Yunye","last_name":"Liang","full_name":"Liang, Yunye"},{"first_name":"Rasoul","full_name":"Khaledialidusti, Rasoul","last_name":"Khaledialidusti"},{"first_name":"Soungmin","last_name":"Bae","full_name":"Bae, Soungmin"},{"full_name":"Raebiger, Hannes","last_name":"Raebiger","first_name":"Hannes"},{"last_name":"Wang","full_name":"Wang, Vei","first_name":"Vei"},{"last_name":"Han","full_name":"Han, Myung Joon","first_name":"Myung Joon"},{"first_name":"Hiroshi","full_name":"Mizoguchi, Hiroshi","last_name":"Mizoguchi"},{"first_name":"Mohammad S.","full_name":"Bahramy, Mohammad S.","last_name":"Bahramy"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"last_name":"Belosludov","full_name":"Belosludov, Rodion V.","first_name":"Rodion V."},{"last_name":"Ohno","full_name":"Ohno, Kaoru","first_name":"Kaoru"},{"first_name":"Hideo","last_name":"Hosono","full_name":"Hosono, Hideo"}],"date_created":"2022-10-11T08:15:11Z","status":"public","publication":"Advanced Functional Materials","type":"journal_article","keyword":["Electrochemistry","Condensed Matter Physics","Biomaterials","Electronic","Optical and Magnetic Materials"],"article_number":"2110930","language":[{"iso":"eng"}],"_id":"33682","department":[{"_id":"613"}],"user_id":"71051"},{"date_updated":"2022-10-11T08:09:52Z","author":[{"full_name":"Schulze Lammers, Bertram","last_name":"Schulze Lammers","first_name":"Bertram"},{"first_name":"Nieves","full_name":"López-Salas, Nieves","last_name":"López-Salas"},{"first_name":"Julya","last_name":"Stein Siena","full_name":"Stein Siena, Julya"},{"orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"},{"full_name":"Yesilpinar, Damla","last_name":"Yesilpinar","first_name":"Damla"},{"first_name":"Julian Joachim","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Fuchs, Harald","last_name":"Fuchs","first_name":"Harald"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"full_name":"Mönig, Harry","last_name":"Mönig","first_name":"Harry"}],"volume":16,"doi":"10.1021/acsnano.2c04439","publication_status":"published","publication_identifier":{"issn":["1936-0851","1936-086X"]},"citation":{"apa":"Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., &#38; Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. <i>ACS Nano</i>, <i>16</i>(9), 14284–14296. <a href=\"https://doi.org/10.1021/acsnano.2c04439\">https://doi.org/10.1021/acsnano.2c04439</a>","mla":"Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” <i>ACS Nano</i>, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:<a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>.","short":"B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.","bibtex":"@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={<a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }","ama":"Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. <i>ACS Nano</i>. 2022;16(9):14284-14296. doi:<a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>","ieee":"B. Schulze Lammers <i>et al.</i>, “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” <i>ACS Nano</i>, vol. 16, no. 9, pp. 14284–14296, 2022, doi: <a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>.","chicago":"Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” <i>ACS Nano</i> 16, no. 9 (2022): 14284–96. <a href=\"https://doi.org/10.1021/acsnano.2c04439\">https://doi.org/10.1021/acsnano.2c04439</a>."},"intvolume":"        16","page":"14284-14296","_id":"33676","user_id":"71051","department":[{"_id":"613"}],"type":"journal_article","status":"public","publisher":"American Chemical Society (ACS)","date_created":"2022-10-11T08:09:28Z","title":"Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks","issue":"9","year":"2022","keyword":["General Physics and Astronomy","General Engineering","General Materials Science"],"language":[{"iso":"eng"}],"publication":"ACS Nano"},{"title":"On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.","author":[{"last_name":"Henao Aristizabal","id":"67235","full_name":"Henao Aristizabal, Andres","first_name":"Andres"},{"last_name":"Gohar","full_name":"Gohar, Yomna","first_name":"Yomna"},{"last_name":"Whilhelm","full_name":"Whilhelm, René","first_name":"René"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"date_created":"2022-10-11T08:11:10Z","date_updated":"2022-10-11T08:11:23Z","publisher":"American Chemical Society (ACS)","citation":{"apa":"Henao Aristizabal, A., Gohar, Y., Whilhelm, R., &#38; Kühne, T. (2022). <i>On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.</i> American Chemical Society (ACS).","short":"A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).","bibtex":"@article{Henao Aristizabal_Gohar_Whilhelm_Kühne_2022, title={On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.}, publisher={American Chemical Society (ACS)}, author={Henao Aristizabal, Andres and Gohar, Yomna and Whilhelm, René and Kühne, Thomas}, year={2022} }","mla":"Henao Aristizabal, Andres, et al. <i>On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.</i> American Chemical Society (ACS), 2022.","ieee":"A. Henao Aristizabal, Y. Gohar, R. Whilhelm, and T. Kühne, “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.","chicago":"Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne. “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.","ama":"Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022."},"year":"2022","publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"613"}],"user_id":"71051","_id":"33678","status":"public","abstract":[{"text":"<jats:p>Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.</jats:p>","lang":"eng"}],"type":"preprint"},{"language":[{"iso":"eng"}],"article_number":"144106","user_id":"71051","department":[{"_id":"613"}],"_id":"33680","status":"public","type":"journal_article","publication":"Physical Review B","doi":"10.1103/physrevb.105.144106","title":"CENT2: Improved charge equilibration via neural network technique","date_created":"2022-10-11T08:13:47Z","author":[{"full_name":"Khajehpasha, Ehsan Rahmatizad","last_name":"Khajehpasha","first_name":"Ehsan Rahmatizad"},{"first_name":"Jonas A.","full_name":"Finkler, Jonas A.","last_name":"Finkler"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"id":"77282","full_name":"Ghasemi, Alireza","last_name":"Ghasemi","first_name":"Alireza"}],"volume":105,"publisher":"American Physical Society (APS)","date_updated":"2022-10-11T08:14:01Z","citation":{"short":"E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).","bibtex":"@article{Khajehpasha_Finkler_Kühne_Ghasemi_2022, title={CENT2: Improved charge equilibration via neural network technique}, volume={105}, DOI={<a href=\"https://doi.org/10.1103/physrevb.105.144106\">10.1103/physrevb.105.144106</a>}, number={14144106}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Khajehpasha, Ehsan Rahmatizad and Finkler, Jonas A. and Kühne, Thomas and Ghasemi, Alireza}, year={2022} }","mla":"Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” <i>Physical Review B</i>, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:<a href=\"https://doi.org/10.1103/physrevb.105.144106\">10.1103/physrevb.105.144106</a>.","apa":"Khajehpasha, E. R., Finkler, J. A., Kühne, T., &#38; Ghasemi, A. (2022). CENT2: Improved charge equilibration via neural network technique. <i>Physical Review B</i>, <i>105</i>(14), Article 144106. <a href=\"https://doi.org/10.1103/physrevb.105.144106\">https://doi.org/10.1103/physrevb.105.144106</a>","ama":"Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. <i>Physical Review B</i>. 2022;105(14). doi:<a href=\"https://doi.org/10.1103/physrevb.105.144106\">10.1103/physrevb.105.144106</a>","ieee":"E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CENT2: Improved charge equilibration via neural network technique,” <i>Physical Review B</i>, vol. 105, no. 14, Art. no. 144106, 2022, doi: <a href=\"https://doi.org/10.1103/physrevb.105.144106\">10.1103/physrevb.105.144106</a>.","chicago":"Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.” <i>Physical Review B</i> 105, no. 14 (2022). <a href=\"https://doi.org/10.1103/physrevb.105.144106\">https://doi.org/10.1103/physrevb.105.144106</a>."},"intvolume":"       105","year":"2022","issue":"14","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]}},{"status":"public","type":"journal_article","department":[{"_id":"613"}],"user_id":"71051","_id":"33686","page":"34101-34112","intvolume":"        14","citation":{"ieee":"A. Elizabeth <i>et al.</i>, “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers,” <i>ACS Applied Materials &#38;amp; Interfaces</i>, vol. 14, no. 29, pp. 34101–34112, 2022, doi: <a href=\"https://doi.org/10.1021/acsami.2c08257\">10.1021/acsami.2c08257</a>.","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers.” <i>ACS Applied Materials &#38;amp; Interfaces</i> 14, no. 29 (2022): 34101–12. <a href=\"https://doi.org/10.1021/acsami.2c08257\">https://doi.org/10.1021/acsami.2c08257</a>.","ama":"Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers. <i>ACS Applied Materials &#38;amp; Interfaces</i>. 2022;14(29):34101-34112. doi:<a href=\"https://doi.org/10.1021/acsami.2c08257\">10.1021/acsami.2c08257</a>","mla":"Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers.” <i>ACS Applied Materials &#38;amp; Interfaces</i>, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:<a href=\"https://doi.org/10.1021/acsami.2c08257\">10.1021/acsami.2c08257</a>.","bibtex":"@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers}, volume={14}, DOI={<a href=\"https://doi.org/10.1021/acsami.2c08257\">10.1021/acsami.2c08257</a>}, number={29}, journal={ACS Applied Materials &#38;amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }","short":"A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials &#38;amp; Interfaces 14 (2022) 34101–34112.","apa":"Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., &#38; Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers. <i>ACS Applied Materials &#38;amp; Interfaces</i>, <i>14</i>(29), 34101–34112. <a href=\"https://doi.org/10.1021/acsami.2c08257\">https://doi.org/10.1021/acsami.2c08257</a>"},"publication_identifier":{"issn":["1944-8244","1944-8252"]},"publication_status":"published","doi":"10.1021/acsami.2c08257","volume":14,"author":[{"first_name":"Amala","last_name":"Elizabeth","full_name":"Elizabeth, Amala"},{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"last_name":"Phirke","full_name":"Phirke, Himanshu","first_name":"Himanshu"},{"first_name":"Tim","full_name":"Kodalle, Tim","last_name":"Kodalle"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Audinot, Jean-Nicolas","last_name":"Audinot","first_name":"Jean-Nicolas"},{"last_name":"Wirtz","full_name":"Wirtz, Tom","first_name":"Tom"},{"first_name":"Alex","last_name":"Redinger","full_name":"Redinger, Alex"},{"first_name":"Christian A.","full_name":"Kaufmann, Christian A.","last_name":"Kaufmann"},{"orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"first_name":"Harry","full_name":"Mönig, Harry","last_name":"Mönig"}],"date_updated":"2022-10-11T08:19:07Z","publication":"ACS Applied Materials &amp; Interfaces","language":[{"iso":"eng"}],"keyword":["General Materials Science"],"year":"2022","issue":"29","title":"Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers","date_created":"2022-10-11T08:18:45Z","publisher":"American Chemical Society (ACS)"},{"type":"journal_article","publication":"Advanced Materials","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33689","language":[{"iso":"eng"}],"article_number":"2203954","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"issue":"37","publication_status":"published","publication_identifier":{"issn":["0935-9648","1521-4095"]},"citation":{"ieee":"M. Raghuwanshi <i>et al.</i>, “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells,” <i>Advanced Materials</i>, vol. 34, no. 37, Art. no. 2203954, 2022, doi: <a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>.","chicago":"Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells.” <i>Advanced Materials</i> 34, no. 37 (2022). <a href=\"https://doi.org/10.1002/adma.202203954\">https://doi.org/10.1002/adma.202203954</a>.","ama":"Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells. <i>Advanced Materials</i>. 2022;34(37). doi:<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>","short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","mla":"Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells.” <i>Advanced Materials</i>, vol. 34, no. 37, 2203954, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>.","bibtex":"@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells}, volume={34}, DOI={<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }","apa":"Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., &#38; Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells. <i>Advanced Materials</i>, <i>34</i>(37), Article 2203954. <a href=\"https://doi.org/10.1002/adma.202203954\">https://doi.org/10.1002/adma.202203954</a>"},"intvolume":"        34","year":"2022","author":[{"last_name":"Raghuwanshi","full_name":"Raghuwanshi, Mohit","first_name":"Mohit"},{"first_name":"Manjusha","id":"71511","full_name":"Chugh, Manjusha","last_name":"Chugh"},{"first_name":"Giovanna","full_name":"Sozzi, Giovanna","last_name":"Sozzi"},{"full_name":"Kanevce, Ana","last_name":"Kanevce","first_name":"Ana"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"full_name":"Wuerz, Roland","last_name":"Wuerz","first_name":"Roland"},{"full_name":"Cojocaru‐Mirédin, Oana","last_name":"Cojocaru‐Mirédin","first_name":"Oana"}],"date_created":"2022-10-11T08:21:08Z","volume":34,"publisher":"Wiley","date_updated":"2022-10-11T08:21:29Z","doi":"10.1002/adma.202203954","title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells"},{"title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","doi":"10.1021/acs.jpcc.2c02984","date_updated":"2022-10-11T08:22:03Z","publisher":"American Chemical Society (ACS)","author":[{"first_name":"Josefa","last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa"},{"full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh","first_name":"Manjusha"},{"last_name":"Novikov","full_name":"Novikov, Alexander S.","first_name":"Alexander S."},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","first_name":"Hossein"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"first_name":"Bernd","last_name":"Szyszka","full_name":"Szyszka, Bernd"},{"full_name":"Wagner, Markus R.","last_name":"Wagner","first_name":"Markus R."},{"full_name":"Muydinov, Ruslan","last_name":"Muydinov","first_name":"Ruslan"}],"date_created":"2022-10-11T08:21:47Z","volume":126,"year":"2022","citation":{"mla":"Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>.","bibtex":"@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }","short":"J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.","apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &#38; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>, <i>126</i>(38), 16215–16226. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>. 2022;126(38):16215-16226. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>","chicago":"Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” <i>The Journal of Physical Chemistry C</i> 126, no. 38 (2022): 16215–26. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>.","ieee":"J. Ibaceta-Jaña <i>et al.</i>, “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, pp. 16215–16226, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>."},"intvolume":"       126","page":"16215-16226","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"issue":"38","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}],"_id":"33690","user_id":"71051","department":[{"_id":"613"}],"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C"},{"publication_status":"published","publication_identifier":{"issn":["2211-2855"]},"citation":{"bibtex":"@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }","mla":"Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” <i>Nano Energy</i>, vol. 97, 107191, Elsevier BV, 2022, doi:<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>.","short":"E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).","apa":"Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., &#38; Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. <i>Nano Energy</i>, <i>97</i>, Article 107191. <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">https://doi.org/10.1016/j.nanoen.2022.107191</a>","chicago":"Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” <i>Nano Energy</i> 97 (2022). <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">https://doi.org/10.1016/j.nanoen.2022.107191</a>.","ieee":"E. Lepre <i>et al.</i>, “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,” <i>Nano Energy</i>, vol. 97, Art. no. 107191, 2022, doi: <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>.","ama":"Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. <i>Nano Energy</i>. 2022;97. doi:<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>"},"intvolume":"        97","year":"2022","date_created":"2022-10-11T08:16:30Z","author":[{"last_name":"Lepre","full_name":"Lepre, Enrico","first_name":"Enrico"},{"full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske","first_name":"Julian Joachim"},{"full_name":"Nowakowski, Michal","last_name":"Nowakowski","first_name":"Michal"},{"first_name":"Ernesto","full_name":"Scoppola, Ernesto","last_name":"Scoppola"},{"full_name":"Zizak, Ivo","last_name":"Zizak","first_name":"Ivo"},{"first_name":"Tobias","full_name":"Heil, Tobias","last_name":"Heil"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"},{"first_name":"Josep","full_name":"Albero, Josep","last_name":"Albero"}],"volume":97,"publisher":"Elsevier BV","date_updated":"2022-10-11T08:16:47Z","doi":"10.1016/j.nanoen.2022.107191","title":"Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid","type":"journal_article","publication":"Nano Energy","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33683","language":[{"iso":"eng"}],"article_number":"107191","keyword":["Electrical and Electronic Engineering","General Materials Science","Renewable Energy","Sustainability and the Environment"]},{"doi":"10.5281/ZENODO.6514905","title":"Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water","author":[{"last_name":"Balos","full_name":"Balos, Vasileios","first_name":"Vasileios"},{"last_name":"Kaliannan","full_name":"Kaliannan, Naveen Kumar","first_name":"Naveen Kumar"},{"last_name":"Elgabarty","full_name":"Elgabarty, Hossam","first_name":"Hossam"},{"last_name":"Wolf","full_name":"Wolf, Martin","first_name":"Martin"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Mohsen","last_name":"Sajadi","full_name":"Sajadi, Mohsen"}],"date_created":"2022-10-11T08:20:25Z","date_updated":"2022-10-11T08:20:45Z","publisher":"LibreCat University","citation":{"ama":"Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. <i>Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water</i>. LibreCat University; 2022. doi:<a href=\"https://doi.org/10.5281/ZENODO.6514905\">10.5281/ZENODO.6514905</a>","ieee":"V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, <i>Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water</i>. LibreCat University, 2022.","chicago":"Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. <i>Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water</i>. LibreCat University, 2022. <a href=\"https://doi.org/10.5281/ZENODO.6514905\">https://doi.org/10.5281/ZENODO.6514905</a>.","apa":"Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., &#38; Sajadi, M. (2022). <i>Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water</i>. LibreCat University. <a href=\"https://doi.org/10.5281/ZENODO.6514905\">https://doi.org/10.5281/ZENODO.6514905</a>","short":"V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.","mla":"Balos, Vasileios, et al. <i>Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water</i>. LibreCat University, 2022, doi:<a href=\"https://doi.org/10.5281/ZENODO.6514905\">10.5281/ZENODO.6514905</a>.","bibtex":"@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water}, DOI={<a href=\"https://doi.org/10.5281/ZENODO.6514905\">10.5281/ZENODO.6514905</a>}, publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}, year={2022} }"},"year":"2022","user_id":"71051","department":[{"_id":"613"}],"_id":"33688","status":"public","type":"research_data"},{"abstract":[{"lang":"eng","text":"Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films."}],"status":"public","publication":"Applied Surface Science","type":"journal_article","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"article_number":"154525","article_type":"original","language":[{"iso":"eng"}],"_id":"33691","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"302"},{"_id":"304"}],"user_id":"23547","year":"2022","intvolume":"       604","citation":{"ama":"de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. <i>Applied Surface Science</i>. 2022;604. doi:<a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">10.1016/j.apsusc.2022.154525</a>","chicago":"Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” <i>Applied Surface Science</i> 604 (2022). <a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">https://doi.org/10.1016/j.apsusc.2022.154525</a>.","ieee":"T. de los Arcos <i>et al.</i>, “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,” <i>Applied Surface Science</i>, vol. 604, Art. no. 154525, 2022, doi: <a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">10.1016/j.apsusc.2022.154525</a>.","bibtex":"@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={<a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">10.1016/j.apsusc.2022.154525</a>}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }","short":"T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).","mla":"de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” <i>Applied Surface Science</i>, vol. 604, 154525, Elsevier BV, 2022, doi:<a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">10.1016/j.apsusc.2022.154525</a>.","apa":"de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., &#38; Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. <i>Applied Surface Science</i>, <i>604</i>, Article 154525. <a href=\"https://doi.org/10.1016/j.apsusc.2022.154525\">https://doi.org/10.1016/j.apsusc.2022.154525</a>"},"quality_controlled":"1","publication_identifier":{"issn":["0169-4332"]},"publication_status":"published","title":"Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS","doi":"10.1016/j.apsusc.2022.154525","publisher":"Elsevier BV","date_updated":"2023-03-03T11:32:04Z","volume":604,"date_created":"2022-10-11T08:22:25Z","author":[{"first_name":"Teresa","last_name":"de los Arcos","full_name":"de los Arcos, Teresa"},{"first_name":"Christian","last_name":"Weinberger","full_name":"Weinberger, Christian","id":"11848"},{"first_name":"Frederik","full_name":"Zysk, Frederik","id":"14757","last_name":"Zysk"},{"first_name":"Varun","full_name":"Raj Damerla, Varun","last_name":"Raj Damerla"},{"first_name":"Sabrina","last_name":"Kollmann","full_name":"Kollmann, Sabrina"},{"first_name":"Pascal","last_name":"Vieth","full_name":"Vieth, Pascal"},{"full_name":"Tiemann, Michael","id":"23547","last_name":"Tiemann","orcid":"0000-0003-1711-2722","first_name":"Michael"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"full_name":"Grundmeier, Guido","id":"194","last_name":"Grundmeier","first_name":"Guido"}]},{"article_type":"original","article_number":"2200245","_id":"33685","department":[{"_id":"613"},{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"304"}],"user_id":"23547","status":"public","type":"journal_article","doi":"10.1002/admi.202200245","main_file_link":[{"url":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245","open_access":"1"}],"date_updated":"2023-03-03T11:33:24Z","oa":"1","volume":9,"author":[{"last_name":"Weinberger","full_name":"Weinberger, Christian","id":"11848","first_name":"Christian"},{"first_name":"Frederik","full_name":"Zysk, Frederik","id":"14757","last_name":"Zysk"},{"first_name":"Marc","last_name":"Hartmann","full_name":"Hartmann, Marc"},{"full_name":"Kaliannan, Naveen","last_name":"Kaliannan","first_name":"Naveen"},{"last_name":"Keil","full_name":"Keil, Waldemar","first_name":"Waldemar"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Michael","orcid":"0000-0003-1711-2722","last_name":"Tiemann","id":"23547","full_name":"Tiemann, Michael"}],"intvolume":"         9","citation":{"ieee":"C. Weinberger <i>et al.</i>, “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” <i>Advanced Materials Interfaces</i>, vol. 9, no. 20, Art. no. 2200245, 2022, doi: <a href=\"https://doi.org/10.1002/admi.202200245\">10.1002/admi.202200245</a>.","chicago":"Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” <i>Advanced Materials Interfaces</i> 9, no. 20 (2022). <a href=\"https://doi.org/10.1002/admi.202200245\">https://doi.org/10.1002/admi.202200245</a>.","ama":"Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. <i>Advanced Materials Interfaces</i>. 2022;9(20). doi:<a href=\"https://doi.org/10.1002/admi.202200245\">10.1002/admi.202200245</a>","apa":"Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., &#38; Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. <i>Advanced Materials Interfaces</i>, <i>9</i>(20), Article 2200245. <a href=\"https://doi.org/10.1002/admi.202200245\">https://doi.org/10.1002/admi.202200245</a>","mla":"Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” <i>Advanced Materials Interfaces</i>, vol. 9, no. 20, 2200245, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/admi.202200245\">10.1002/admi.202200245</a>.","bibtex":"@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={<a href=\"https://doi.org/10.1002/admi.202200245\">10.1002/admi.202200245</a>}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }","short":"C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022)."},"publication_identifier":{"issn":["2196-7350","2196-7350"]},"publication_status":"published","keyword":["Mechanical Engineering","Mechanics of Materials"],"language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments."}],"publication":"Advanced Materials Interfaces","title":"The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity","publisher":"Wiley","date_created":"2022-10-11T08:17:57Z","year":"2022","quality_controlled":"1","issue":"20"},{"_id":"45007","user_id":"100167","department":[{"_id":"803"}],"language":[{"iso":"eng"}],"extern":"1","type":"journal_article","publication":"ChemPhysChem","status":"public","date_updated":"2023-05-16T20:48:47Z","date_created":"2023-05-16T20:22:05Z","author":[{"first_name":"Y.","last_name":"Yang","full_name":"Yang, Y."},{"first_name":"J.","last_name":"Cheramy","full_name":"Cheramy, J."},{"first_name":"Martin","last_name":"Brehm","full_name":"Brehm, Martin","id":"100167"},{"first_name":"Y.","last_name":"Xu","full_name":"Xu, Y."}],"volume":"23 (11)","title":"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations","doi":"10.1002/cphc.202200161","year":"2022","citation":{"ama":"Yang Y, Cheramy J, Brehm M, Xu Y. Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. <i>ChemPhysChem</i>. 2022;23 (11):e202200161. doi:<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>","ieee":"Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and ab initio Molecular Dynamics Simulations,” <i>ChemPhysChem</i>, vol. 23 (11), p. e202200161, 2022, doi: <a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>.","chicago":"Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” <i>ChemPhysChem</i> 23 (11) (2022): e202200161. <a href=\"https://doi.org/10.1002/cphc.202200161\">https://doi.org/10.1002/cphc.202200161</a>.","apa":"Yang, Y., Cheramy, J., Brehm, M., &#38; Xu, Y. (2022). Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. <i>ChemPhysChem</i>, <i>23 (11)</i>, e202200161. <a href=\"https://doi.org/10.1002/cphc.202200161\">https://doi.org/10.1002/cphc.202200161</a>","short":"Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.","bibtex":"@article{Yang_Cheramy_Brehm_Xu_2022, title={Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations}, volume={23 (11)}, DOI={<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>}, journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}, year={2022}, pages={e202200161} }","mla":"Yang, Y., et al. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” <i>ChemPhysChem</i>, vol. 23 (11), 2022, p. e202200161, doi:<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>."},"page":"e202200161"},{"extern":"1","language":[{"iso":"eng"}],"department":[{"_id":"803"}],"user_id":"100167","_id":"45010","status":"public","publication":"JACS Au","type":"journal_article","doi":"10.1021/jacsau.2c00526","title":"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt","volume":"2 (12)","date_created":"2023-05-16T20:22:05Z","author":[{"first_name":"R.","full_name":"Chahal, R.","last_name":"Chahal"},{"first_name":"S.","full_name":"Roy, S.","last_name":"Roy"},{"first_name":"Martin","id":"100167","full_name":"Brehm, Martin","last_name":"Brehm"},{"first_name":"S.","last_name":"Banerjee","full_name":"Banerjee, S."},{"full_name":"Bryantsev, V.","last_name":"Bryantsev","first_name":"V."},{"full_name":"Lam, S.","last_name":"Lam","first_name":"S."}],"date_updated":"2023-05-16T20:48:09Z","page":"2693-2702","citation":{"apa":"Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., &#38; Lam, S. (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. <i>JACS Au</i>, <i>2 (12)</i>, 2693–2702. <a href=\"https://doi.org/10.1021/jacsau.2c00526\">https://doi.org/10.1021/jacsau.2c00526</a>","bibtex":"@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}, volume={2 (12)}, DOI={<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>}, journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }","short":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.","mla":"Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i>, vol. 2 (12), 2022, pp. 2693–702, doi:<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>.","ama":"Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. <i>JACS Au</i>. 2022;2 (12):2693-2702. doi:<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>","ieee":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt,” <i>JACS Au</i>, vol. 2 (12), pp. 2693–2702, 2022, doi: <a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>.","chicago":"Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i> 2 (12) (2022): 2693–2702. <a href=\"https://doi.org/10.1021/jacsau.2c00526\">https://doi.org/10.1021/jacsau.2c00526</a>."},"year":"2022"},{"year":"2022","page":"7070-7083","citation":{"bibtex":"@article{Taherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title={Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}, volume={126 (40)}, DOI={<a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">10.1021/acs.jpca.2c03133</a>}, journal={J. Phys. Chem. A}, author={Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}, year={2022}, pages={7070–7083} }","short":"S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.","mla":"Taherivardanjani, S., et al. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” <i>J. Phys. Chem. A</i>, vol. 126 (40), 2022, pp. 7070–83, doi:<a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">10.1021/acs.jpca.2c03133</a>.","apa":"Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., &#38; Kirchner, B. (2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. <i>J. Phys. Chem. A</i>, <i>126 (40)</i>, 7070–7083. <a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">https://doi.org/10.1021/acs.jpca.2c03133</a>","chicago":"Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” <i>J. Phys. Chem. A</i> 126 (40) (2022): 7070–83. <a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">https://doi.org/10.1021/acs.jpca.2c03133</a>.","ieee":"S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,” <i>J. Phys. Chem. A</i>, vol. 126 (40), pp. 7070–7083, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">10.1021/acs.jpca.2c03133</a>.","ama":"Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. <i>J Phys Chem A</i>. 2022;126 (40):7070-7083. doi:<a href=\"https://doi.org/10.1021/acs.jpca.2c03133\">10.1021/acs.jpca.2c03133</a>"},"date_updated":"2023-05-16T20:48:36Z","volume":"126 (40)","author":[{"full_name":"Taherivardanjani, S.","last_name":"Taherivardanjani","first_name":"S."},{"first_name":"J.","last_name":"Blasius","full_name":"Blasius, J."},{"last_name":"Brehm","full_name":"Brehm, Martin","id":"100167","first_name":"Martin"},{"first_name":"R.","last_name":"Dötzer","full_name":"Dötzer, R."},{"first_name":"B.","last_name":"Kirchner","full_name":"Kirchner, B."}],"date_created":"2023-05-16T20:22:05Z","title":"Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives","doi":"10.1021/acs.jpca.2c03133","publication":"J. Phys. Chem. A","type":"journal_article","status":"public","_id":"45008","department":[{"_id":"803"}],"user_id":"100167","language":[{"iso":"eng"}],"extern":"1"},{"year":"2022","page":"5634-5644","citation":{"ama":"Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. <i>J Chem Inf Model</i>. 2022;62 (22):5634-5644. doi:<a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">10.1021/acs.jcim.2c01244</a>","ieee":"T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” <i>J. Chem. Inf. Model.</i>, vol. 62 (22), pp. 5634–5644, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">10.1021/acs.jcim.2c01244</a>.","chicago":"Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” <i>J. Chem. Inf. Model.</i> 62 (22) (2022): 5634–44. <a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">https://doi.org/10.1021/acs.jcim.2c01244</a>.","apa":"Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., &#38; Kirchner, B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. <i>J. Chem. Inf. Model.</i>, <i>62 (22)</i>, 5634–5644. <a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">https://doi.org/10.1021/acs.jcim.2c01244</a>","bibtex":"@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={<a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">10.1021/acs.jcim.2c01244</a>}, journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644} }","short":"T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.","mla":"Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” <i>J. Chem. Inf. Model.</i>, vol. 62 (22), 2022, pp. 5634–44, doi:<a href=\"https://doi.org/10.1021/acs.jcim.2c01244\">10.1021/acs.jcim.2c01244</a>."},"date_updated":"2023-05-16T20:48:22Z","volume":"62 (22)","author":[{"first_name":"T.","full_name":"Frömbgen, T.","last_name":"Frömbgen"},{"first_name":"J.","full_name":"Blasius, J.","last_name":"Blasius"},{"last_name":"Alizadeh","full_name":"Alizadeh, V.","first_name":"V."},{"first_name":"A.","full_name":"Chaumont, A.","last_name":"Chaumont"},{"first_name":"Martin","id":"100167","full_name":"Brehm, Martin","last_name":"Brehm"},{"full_name":"Kirchner, B.","last_name":"Kirchner","first_name":"B."}],"date_created":"2023-05-16T20:22:05Z","title":"Cluster Analysis in Liquids: A Novel Tool in TRAVIS","doi":"10.1021/acs.jcim.2c01244","publication":"J. Chem. Inf. Model.","type":"journal_article","status":"public","_id":"45009","department":[{"_id":"803"}],"user_id":"100167","extern":"1","language":[{"iso":"eng"}]}]