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59 Publications
2024 | Journal Article | LibreCat-ID: 52572
Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. Published online 2024. doi:10.1002/ejic.202400057
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2024 | Journal Article | LibreCat-ID: 53474
Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
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2023 | Journal Article | LibreCat-ID: 45013
Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595
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2023 | Journal Article | LibreCat-ID: 45012
Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2023;25 (12):8755-8766. doi:10.1039/D2CP05636D
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2023 | Journal Article | LibreCat-ID: 45011
Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687
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2022 | Journal Article | LibreCat-ID: 45007
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. ChemPhysChem. 2022;23 (11):e202200161. doi: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. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au. 2022;2 (12):2693-2702. doi:10.1021/jacsau.2c00526
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi: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. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244
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2021 | Journal Article | LibreCat-ID: 45001
Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253. doi:10.1039/D0CP04537C
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2021 | Journal Article | LibreCat-ID: 45004
Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875
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2021 | Journal Article | LibreCat-ID: 45005
Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786
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2021 | Journal Article | LibreCat-ID: 45006
Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi: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 ETJ. Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859. doi:10.1021/acs.jpca.0c10191
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655
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2021 | Journal Article | LibreCat-ID: 45002
Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J Chem Phys. 2020;152 (16):164110. doi:10.1063/5.0002167
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2020 | Journal Article | LibreCat-ID: 44997
Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules. 2020;25 (15):3539. doi:10.3390/molecules25153539
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2020 | Journal Article | LibreCat-ID: 44998
Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi:10.1021/acs.jpcb.0c04863
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
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