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62 Publications
2026 | Journal Article | LibreCat-ID: 65629
Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A.-S., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V. V., Brehm, M., Schade, R., … Kühne, T. D. (2026). The CP2K Program Package Made Simple. The Journal of Physical Chemistry B, 130(4), 1237–1310. https://doi.org/10.1021/acs.jpcb.5c05851
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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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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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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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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
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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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