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62 Publications
2025 | Journal Article | LibreCat-ID: 60815 | 
Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., & Tiemann, M. (2025). Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). Advanced Functional Materials, Article e11190. https://doi.org/10.1002/adfm.202511190
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2025 | Preprint | LibreCat-ID: 60975
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 arXiv:2508.15559.
LibreCat
| arXiv
2025 | Journal Article | LibreCat-ID: 62816 |
Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., & Tiemann, M. (2025). Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76). Advanced Functional Materials, Article e11190. https://doi.org/10.1002/adfm.202511190
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2024 | Journal Article | LibreCat-ID: 52572
Köring, L., Birenheide, B., Krämer, F., Wenzel, J. O., Schoch, R., Brehm, M., Breher, F., & Paradies, J. (2024). Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. https://doi.org/10.1002/ejic.202400057
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2024 | Journal Article | LibreCat-ID: 53474
Lass, M., Kenter, T., Plessl, C., & Brehm, M. (2024). Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy, 26(4), Article 322. https://doi.org/10.3390/e26040322
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2023 | Journal Article | LibreCat-ID: 45013
Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J. Phys. Chem. Lett., 14, 4775–4785. https://doi.org/10.1021/acs.jpclett.3c00595
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2023 | Journal Article | LibreCat-ID: 45012
Roos, E., Sebastiani, D., & Brehm, M. (2023). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 25 (12), 8755–8766. https://doi.org/10.1039/D2CP05636D
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2023 | Journal Article | LibreCat-ID: 45011
Radicke, J., Roos, E., Sebastiani, D., Brehm, M., & Kressler, J. (2023). Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J. Polym. Sci., 61 (5), 372–384. https://doi.org/10.1002/pol.20220687
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2022 | Journal Article | LibreCat-ID: 45007
Yang, Y., Cheramy, J., Brehm, M., & 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. ChemPhysChem, 23 (11), e202200161. https://doi.org/10.1002/cphc.202200161
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2022 | Journal Article | LibreCat-ID: 45010
Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., & Lam, S. (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au, 2 (12), 2693–2702. https://doi.org/10.1021/jacsau.2c00526
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., & Kirchner, B. (2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J. Phys. Chem. A, 126 (40), 7070–7083. https://doi.org/10.1021/acs.jpca.2c03133
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2022 | Journal Article | LibreCat-ID: 45009
Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., & Kirchner, B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J. Chem. Inf. Model., 62 (22), 5634–5644. https://doi.org/10.1021/acs.jcim.2c01244
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., & Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 23, 1242–1253. https://doi.org/10.1039/D0CP04537C
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, M., & Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875. https://doi.org/10.3390/molecules26071875
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., & Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982. https://doi.org/10.1021/acs.jpcb.1c03786
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., & Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501. https://doi.org/10.1063/5.0054048
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| DOI
2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859. https://doi.org/10.1021/acs.jpca.0c10191
LibreCat
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., & Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116. https://doi.org/10.1021/acs.jctc.0c00655
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., & Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750. https://doi.org/10.1016/j.molliq.2021.115750
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110. https://doi.org/10.1063/5.0002167
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