[{"main_file_link":[{"open_access":"1"}],"doi":"10.1002/adfm.202511190","oa":"1","date_updated":"2025-07-29T07:02:22Z","author":[{"full_name":"Zhao, Zhenyu","last_name":"Zhao","first_name":"Zhenyu"},{"first_name":"Christian","id":"11848","full_name":"Weinberger, Christian","last_name":"Weinberger"},{"first_name":"Jakob","id":"40342","full_name":"Steube, Jakob","orcid":"0000-0003-3178-4429","last_name":"Steube"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"first_name":"Martin","full_name":"Brehm, Martin","id":"100167","last_name":"Brehm"},{"first_name":"Michael","last_name":"Tiemann","orcid":"0000-0003-1711-2722","full_name":"Tiemann, Michael","id":"23547"}],"citation":{"ama":"Zhao Z, Weinberger C, Steube J, Bauer M, Brehm M, Tiemann M. Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). <i>Advanced Functional Materials</i>. Published online 2025. doi:<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>","apa":"Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., &#38; Tiemann, M. (2025). Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). <i>Advanced Functional Materials</i>, Article e11190. <a href=\"https://doi.org/10.1002/adfm.202511190\">https://doi.org/10.1002/adfm.202511190</a>","bibtex":"@article{Zhao_Weinberger_Steube_Bauer_Brehm_Tiemann_2025, title={Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)}, DOI={<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>}, number={e11190}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zhao, Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm, Martin and Tiemann, Michael}, year={2025} }","mla":"Zhao, Zhenyu, et al. “Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>, e11190, Wiley, 2025, doi:<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>.","short":"Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, M. Tiemann, Advanced Functional Materials (2025).","ieee":"Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, and M. Tiemann, “Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76),” <i>Advanced Functional Materials</i>, Art. no. e11190, 2025, doi: <a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>.","chicago":"Zhao, Zhenyu, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, and Michael Tiemann. “Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>, 2025. <a href=\"https://doi.org/10.1002/adfm.202511190\">https://doi.org/10.1002/adfm.202511190</a>."},"publication_status":"published","publication_identifier":{"issn":["1616-301X","1616-3028"]},"article_type":"original","article_number":"e11190","_id":"60815","user_id":"23547","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"status":"public","type":"journal_article","title":"Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)","publisher":"Wiley","date_created":"2025-07-29T06:59:19Z","year":"2025","quality_controlled":"1","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>The increasing demand for advanced sensing technologies drives the development of chemical sensors using innovative materials. In gas sensing, optical sensors are often used to detect gases such as CO, NO<jats:italic><jats:sub>x</jats:sub></jats:italic>, and O<jats:sub>2</jats:sub>. Oxygen sensors typically incorporate dyes into oxygen‐permeable matrices like polymers, silica, or zeolites. Alternatively, semiconductor surface chemistry can enable O<jats:sub>2</jats:sub> detection. However, these approaches are often limited by slow response and recovery times and low selectivity, restricting their practical applications. The metal‐organic framework MOF‐76(Eu) and its yttrium‐modified variant, MOF‐76(Eu/Y) are reported to exhibit highly reversible and fast optical responses to varying O<jats:sub>2</jats:sub> concentrations. Time‐resolved emission measurements are performed over short (seconds) and long (hours) timescales using N<jats:sub>2</jats:sub> and synthetic air mixtures. Cross‐sensitivity to humidity is analyzed. Multichannel scaling photon‐counting experiments confirm quenching at the linker level, as the emission lifetime remains nearly constant. Yttrium significantly improves stability and performance at room temperature. Structural and optical changes induced by yttrium are investigated. Additionally, MIL‐78(Eu), another Eu‐BTC‐based MOF with a different coordination environment, is synthesized. Unlike MOF‐76(Eu), MIL‐78(Eu) exhibits distinct optical properties but lacks a reversible response to O<jats:sub>2</jats:sub>. These results highlight the potential of MOF‐76‐based materials for high‐performance O<jats:sub>2</jats:sub> sensing.</jats:p>"}],"publication":"Advanced Functional Materials"},{"external_id":{"arxiv":["2508.15559"]},"_id":"60975","department":[{"_id":"27"}],"user_id":"75963","language":[{"iso":"eng"}],"publication":"arXiv:2508.15559","type":"preprint","abstract":[{"lang":"eng","text":"CP2K is a versatile open-source software package for simulations across a\r\nwide range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional functional materials and interfaces, as well as highly\r\nsymmetric crystalline solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities for computing both static and dynamical\r\nproperties using quantum-mechanical and classical simulation methods. In\r\ncontrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced only as needed."}],"status":"public","date_updated":"2025-08-22T08:30:09Z","date_created":"2025-08-22T08:29:05Z","author":[{"full_name":"Iannuzzi, Marcella","last_name":"Iannuzzi","first_name":"Marcella"},{"last_name":"Wilhelm","full_name":"Wilhelm, Jan","first_name":"Jan"},{"first_name":"Frederick","full_name":"Stein, Frederick","last_name":"Stein"},{"first_name":"Augustin","last_name":"Bussy","full_name":"Bussy, Augustin"},{"last_name":"Elgabarty","full_name":"Elgabarty, Hossam","first_name":"Hossam"},{"first_name":"Dorothea","last_name":"Golze","full_name":"Golze, Dorothea"},{"first_name":"Anna","last_name":"Hehn","full_name":"Hehn, Anna"},{"first_name":"Maximilian","last_name":"Graml","full_name":"Graml, Maximilian"},{"first_name":"Stepan","last_name":"Marek","full_name":"Marek, Stepan"},{"full_name":"Gökmen, Beliz Sertcan","last_name":"Gökmen","first_name":"Beliz Sertcan"},{"last_name":"Schran","full_name":"Schran, Christoph","first_name":"Christoph"},{"last_name":"Forbert","full_name":"Forbert, Harald","first_name":"Harald"},{"last_name":"Khaliullin","full_name":"Khaliullin, Rustam Z.","first_name":"Rustam Z."},{"last_name":"Kozhevnikov","full_name":"Kozhevnikov, Anton","first_name":"Anton"},{"full_name":"Taillefumier, Mathieu","last_name":"Taillefumier","first_name":"Mathieu"},{"first_name":"Rocco","full_name":"Meli, Rocco","last_name":"Meli"},{"first_name":"Vladimir","full_name":"Rybkin, Vladimir","last_name":"Rybkin"},{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"},{"orcid":"0000-0002-6268-5397","last_name":"Schade","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Pototschnig","full_name":"Pototschnig, Johann V.","first_name":"Johann V."},{"full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein"},{"first_name":"Andreas","last_name":"Knüpfer","full_name":"Knüpfer, Andreas"},{"first_name":"Dominik","last_name":"Marx","full_name":"Marx, Dominik"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"first_name":"Jürg","full_name":"Hutter, Jürg","last_name":"Hutter"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"title":"The CP2K Program Package Made Simple","publication_status":"submitted","year":"2025","citation":{"apa":"Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade, R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In <i>arXiv:2508.15559</i>.","short":"M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559 (n.d.).","bibtex":"@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and et al.} }","mla":"Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>.","ama":"Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. <i>arXiv:250815559</i>.","chicago":"Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>, n.d.","ieee":"M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>arXiv:2508.15559</i>. ."}},{"_id":"62816","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"}],"user_id":"23547","article_number":"e11190","language":[{"iso":"eng"}],"publication":"Advanced Functional Materials","type":"journal_article","abstract":[{"text":"The increasing demand for advanced sensing technologies drives the development of chemical sensors using innovative materials. In gas sensing, optical sensors are often used to detect gases such as CO, NOx, and O2. Oxygen sensors typically incorporate dyes into oxygen-permeable matrices like polymers, silica, or zeolites. Alternatively, semiconductor surface chemistry can enable O2 detection. However, these approaches are often limited by slow response and recovery times and low selectivity, restricting their practical applications. The metal-organic framework MOF-76(Eu) and its yttrium-modified variant, MOF-76(Eu/Y) are reported to exhibit highly reversible and fast optical responses to varying O2 concentrations. Time-resolved emission measurements are performed over short (seconds) and long (hours) timescales using N2 and synthetic air mixtures. Cross-sensitivity to humidity is analyzed. Multichannel scaling photon-counting experiments confirm quenching at the linker level, as the emission lifetime remains nearly constant. Yttrium significantly improves stability and performance at room temperature. Structural and optical changes induced by yttrium are investigated. Additionally, MIL-78(Eu), another Eu-BTC-based MOF with a different coordination environment, is synthesized. Unlike MOF-76(Eu), MIL-78(Eu) exhibits distinct optical properties but lacks a reversible response to O2. These results highlight the potential of MOF-76-based materials for high-performance O2 sensing.","lang":"eng"}],"status":"public","oa":"1","date_updated":"2025-12-03T17:11:15Z","publisher":"Wiley","author":[{"full_name":"Zhao, Zhenyu","last_name":"Zhao","first_name":"Zhenyu"},{"id":"11848","full_name":"Weinberger, Christian","last_name":"Weinberger","first_name":"Christian"},{"id":"40342","full_name":"Steube, Jakob","last_name":"Steube","orcid":"0000-0003-3178-4429","first_name":"Jakob"},{"orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241","full_name":"Bauer, Matthias","first_name":"Matthias"},{"first_name":"Martin","last_name":"Brehm","id":"100167","full_name":"Brehm, Martin"},{"first_name":"Michael","last_name":"Tiemann","orcid":"0000-0003-1711-2722","id":"23547","full_name":"Tiemann, Michael"}],"date_created":"2025-12-03T17:09:28Z","title":"Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)","doi":"10.1002/adfm.202511190","main_file_link":[{"open_access":"1"}],"publication_identifier":{"issn":["1616-301X","1616-3028"]},"quality_controlled":"1","publication_status":"published","year":"2025","citation":{"ama":"Zhao Z, Weinberger C, Steube J, Bauer M, Brehm M, Tiemann M. Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). <i>Advanced Functional Materials</i>. Published online 2025. doi:<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>","chicago":"Zhao, Zhenyu, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, and Michael Tiemann. “Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>, 2025. <a href=\"https://doi.org/10.1002/adfm.202511190\">https://doi.org/10.1002/adfm.202511190</a>.","ieee":"Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, and M. Tiemann, “Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76),” <i>Advanced Functional Materials</i>, Art. no. e11190, 2025, doi: <a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>.","apa":"Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., &#38; Tiemann, M. (2025). Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). <i>Advanced Functional Materials</i>, Article e11190. <a href=\"https://doi.org/10.1002/adfm.202511190\">https://doi.org/10.1002/adfm.202511190</a>","bibtex":"@article{Zhao_Weinberger_Steube_Bauer_Brehm_Tiemann_2025, title={Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)}, DOI={<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>}, number={e11190}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zhao, Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm, Martin and Tiemann, Michael}, year={2025} }","mla":"Zhao, Zhenyu, et al. “Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>, e11190, Wiley, 2025, doi:<a href=\"https://doi.org/10.1002/adfm.202511190\">10.1002/adfm.202511190</a>.","short":"Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, M. Tiemann, Advanced Functional Materials (2025)."}},{"status":"public","abstract":[{"text":"<jats:p>A series of substituted ferrocenyl boron derivatives was synthesized. The oxidation of the ferrocenyl unit resulted in a significant increase of the boron‐centered Lewis acidity. The neutral and cationic Lewis acids were characterized by NMR‐spectroscopy, crystal structure analysis and by computational methods. The new Lewis acids were then applied in the Meinwald rearrangement of epoxides, predominantly furnishing aldehydes as the kinetic products.</jats:p>","lang":"eng"}],"publication":"European Journal of Inorganic Chemistry","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Inorganic Chemistry"],"department":[{"_id":"2"},{"_id":"389"}],"user_id":"53339","_id":"52572","citation":{"bibtex":"@article{Köring_Birenheide_Krämer_Wenzel_Schoch_Brehm_Breher_Paradies_2024, title={Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements}, DOI={<a href=\"https://doi.org/10.1002/ejic.202400057\">10.1002/ejic.202400057</a>}, journal={European Journal of Inorganic Chemistry}, publisher={Wiley}, author={Köring, Laura and Birenheide, Bernhard and Krämer, Felix and Wenzel, Jonas O. and Schoch, Roland and Brehm, Martin and Breher, Frank and Paradies, Jan}, year={2024} }","mla":"Köring, Laura, et al. “Synthesis of Ferrocenyl Boranes and Their Application as Lewis Acids in Epoxide Rearrangements.” <i>European Journal of Inorganic Chemistry</i>, Wiley, 2024, doi:<a href=\"https://doi.org/10.1002/ejic.202400057\">10.1002/ejic.202400057</a>.","short":"L. Köring, B. Birenheide, F. Krämer, J.O. Wenzel, R. Schoch, M. Brehm, F. Breher, J. Paradies, European Journal of Inorganic Chemistry (2024).","apa":"Köring, L., Birenheide, B., Krämer, F., Wenzel, J. O., Schoch, R., Brehm, M., Breher, F., &#38; Paradies, J. (2024). Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. <i>European Journal of Inorganic Chemistry</i>. <a href=\"https://doi.org/10.1002/ejic.202400057\">https://doi.org/10.1002/ejic.202400057</a>","chicago":"Köring, Laura, Bernhard Birenheide, Felix Krämer, Jonas O. Wenzel, Roland Schoch, Martin Brehm, Frank Breher, and Jan Paradies. “Synthesis of Ferrocenyl Boranes and Their Application as Lewis Acids in Epoxide Rearrangements.” <i>European Journal of Inorganic Chemistry</i>, 2024. <a href=\"https://doi.org/10.1002/ejic.202400057\">https://doi.org/10.1002/ejic.202400057</a>.","ieee":"L. Köring <i>et al.</i>, “Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements,” <i>European Journal of Inorganic Chemistry</i>, 2024, doi: <a href=\"https://doi.org/10.1002/ejic.202400057\">10.1002/ejic.202400057</a>.","ama":"Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. <i>European Journal of Inorganic Chemistry</i>. Published online 2024. doi:<a href=\"https://doi.org/10.1002/ejic.202400057\">10.1002/ejic.202400057</a>"},"year":"2024","publication_identifier":{"issn":["1434-1948","1099-0682"]},"publication_status":"published","doi":"10.1002/ejic.202400057","title":"Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements","date_created":"2024-03-14T07:09:09Z","author":[{"first_name":"Laura","last_name":"Köring","full_name":"Köring, Laura"},{"first_name":"Bernhard","full_name":"Birenheide, Bernhard","last_name":"Birenheide"},{"full_name":"Krämer, Felix","last_name":"Krämer","first_name":"Felix"},{"last_name":"Wenzel","full_name":"Wenzel, Jonas O.","first_name":"Jonas O."},{"id":"48467","full_name":"Schoch, Roland","last_name":"Schoch","orcid":"0000-0003-2061-7289","first_name":"Roland"},{"first_name":"Martin","full_name":"Brehm, Martin","id":"100167","last_name":"Brehm"},{"full_name":"Breher, Frank","last_name":"Breher","first_name":"Frank"},{"id":"53339","full_name":"Paradies, Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies","first_name":"Jan"}],"date_updated":"2024-03-14T07:10:37Z","publisher":"Wiley"},{"title":"Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations","doi":"10.3390/e26040322","date_updated":"2024-04-12T18:34:32Z","publisher":"MDPI AG","author":[{"full_name":"Lass, Michael","id":"24135","orcid":"0000-0002-5708-7632","last_name":"Lass","first_name":"Michael"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"first_name":"Martin","last_name":"Brehm","id":"100167","full_name":"Brehm, Martin"}],"date_created":"2024-04-12T18:31:39Z","volume":26,"year":"2024","citation":{"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>","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} }","short":"M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (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>.","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>","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>.","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>."},"intvolume":"        26","publication_status":"published","publication_identifier":{"issn":["1099-4300"]},"issue":"4","article_number":"322","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"53474","user_id":"24135","department":[{"_id":"27"},{"_id":"518"},{"_id":"803"}],"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","type":"journal_article","publication":"Entropy"},{"type":"journal_article","publication":"J. Phys. Chem. Lett.","status":"public","user_id":"100167","department":[{"_id":"803"}],"_id":"45013","extern":"1","language":[{"iso":"eng"}],"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.","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} }","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>.","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>.","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>.","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>"},"page":"4775-4785","intvolume":"        14","year":"2023","author":[{"first_name":"M.-A.","last_name":"Codescu","full_name":"Codescu, M.-A."},{"first_name":"T.","full_name":"Kunze, T.","last_name":"Kunze"},{"last_name":"Weiß","full_name":"Weiß, M.","first_name":"M."},{"id":"100167","full_name":"Brehm, Martin","last_name":"Brehm","first_name":"Martin"},{"last_name":"Kornilov","full_name":"Kornilov, O.","first_name":"O."},{"first_name":"D.","last_name":"Sebastiani","full_name":"Sebastiani, D."},{"first_name":"E. T. J.","full_name":"Nibbering, E. T. J.","last_name":"Nibbering"}],"date_created":"2023-05-16T20:22:06Z","volume":14,"date_updated":"2023-05-16T20:49:18Z","doi":"10.1021/acs.jpclett.3c00595","title":"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole"},{"year":"2023","page":"8755-8766","citation":{"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>","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>.","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>.","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>","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} }","short":"E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 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>."},"title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures","doi":"10.1039/D2CP05636D","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."},{"full_name":"Sebastiani, D.","last_name":"Sebastiani","first_name":"D."},{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"}],"status":"public","publication":"Phys. Chem. Chem. Phys.","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","_id":"45012","department":[{"_id":"803"}],"user_id":"100167"},{"user_id":"100167","department":[{"_id":"803"}],"_id":"45011","extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"J. Polym. Sci.","status":"public","author":[{"full_name":"Radicke, J.","last_name":"Radicke","first_name":"J."},{"first_name":"E.","full_name":"Roos, E.","last_name":"Roos"},{"last_name":"Sebastiani","full_name":"Sebastiani, D.","first_name":"D."},{"first_name":"Martin","full_name":"Brehm, Martin","id":"100167","last_name":"Brehm"},{"last_name":"Kressler","full_name":"Kressler, J.","first_name":"J."}],"date_created":"2023-05-16T20:22:06Z","volume":"61 (5)","date_updated":"2023-05-16T20:48:58Z","doi":"10.1002/pol.20220687","title":"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose","citation":{"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>.","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>","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} }"},"page":"372-384","year":"2023"},{"citation":{"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>.","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>.","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>","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>","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} }","short":"Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) 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","year":"2022","date_created":"2023-05-16T20:22:05Z","author":[{"first_name":"Y.","full_name":"Yang, Y.","last_name":"Yang"},{"first_name":"J.","full_name":"Cheramy, J.","last_name":"Cheramy"},{"first_name":"Martin","last_name":"Brehm","id":"100167","full_name":"Brehm, Martin"},{"last_name":"Xu","full_name":"Xu, Y.","first_name":"Y."}],"volume":"23 (11)","date_updated":"2023-05-16T20:48:47Z","doi":"10.1002/cphc.202200161","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","type":"journal_article","publication":"ChemPhysChem","status":"public","user_id":"100167","department":[{"_id":"803"}],"_id":"45007","extern":"1","language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"extern":"1","_id":"45010","department":[{"_id":"803"}],"user_id":"100167","status":"public","publication":"JACS Au","type":"journal_article","title":"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt","doi":"10.1021/jacsau.2c00526","date_updated":"2023-05-16T20:48:09Z","volume":"2 (12)","author":[{"first_name":"R.","full_name":"Chahal, R.","last_name":"Chahal"},{"first_name":"S.","last_name":"Roy","full_name":"Roy, S."},{"last_name":"Brehm","full_name":"Brehm, Martin","id":"100167","first_name":"Martin"},{"first_name":"S.","last_name":"Banerjee","full_name":"Banerjee, S."},{"first_name":"V.","last_name":"Bryantsev","full_name":"Bryantsev, V."},{"first_name":"S.","full_name":"Lam, S.","last_name":"Lam"}],"date_created":"2023-05-16T20:22:05Z","year":"2022","page":"2693-2702","citation":{"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>.","short":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.","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} }","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>","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","page":"7070-7083","citation":{"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>","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>.","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} }","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>"},"title":"Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives","doi":"10.1021/acs.jpca.2c03133","date_updated":"2023-05-16T20:48:36Z","volume":"126 (40)","author":[{"full_name":"Taherivardanjani, S.","last_name":"Taherivardanjani","first_name":"S."},{"first_name":"J.","full_name":"Blasius, J.","last_name":"Blasius"},{"first_name":"Martin","full_name":"Brehm, Martin","id":"100167","last_name":"Brehm"},{"last_name":"Dötzer","full_name":"Dötzer, R.","first_name":"R."},{"full_name":"Kirchner, B.","last_name":"Kirchner","first_name":"B."}],"date_created":"2023-05-16T20:22:05Z","status":"public","publication":"J. Phys. Chem. A","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","_id":"45008","department":[{"_id":"803"}],"user_id":"100167"},{"_id":"45009","user_id":"100167","department":[{"_id":"803"}],"extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"J. Chem. Inf. Model.","status":"public","date_updated":"2023-05-16T20:48:22Z","date_created":"2023-05-16T20:22:05Z","author":[{"last_name":"Frömbgen","full_name":"Frömbgen, T.","first_name":"T."},{"first_name":"J.","last_name":"Blasius","full_name":"Blasius, J."},{"last_name":"Alizadeh","full_name":"Alizadeh, V.","first_name":"V."},{"first_name":"A.","full_name":"Chaumont, A.","last_name":"Chaumont"},{"last_name":"Brehm","full_name":"Brehm, Martin","id":"100167","first_name":"Martin"},{"first_name":"B.","full_name":"Kirchner, B.","last_name":"Kirchner"}],"volume":"62 (22)","title":"Cluster Analysis in Liquids: A Novel Tool in TRAVIS","doi":"10.1021/acs.jcim.2c01244","year":"2022","citation":{"short":"T. Frömbgen, J. 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