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59 Publications
2024 | Journal Article | LibreCat-ID: 52572
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.” European Journal of Inorganic Chemistry, 2024. https://doi.org/10.1002/ejic.202400057.
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2024 | Journal Article | LibreCat-ID: 53474
Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy 26, no. 4 (2024). https://doi.org/10.3390/e26040322.
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2023 | Journal Article | LibreCat-ID: 45013
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.” J. Phys. Chem. Lett. 14 (2023): 4775–85. https://doi.org/10.1021/acs.jpclett.3c00595.
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2023 | Journal Article | LibreCat-ID: 45012
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.” Phys. Chem. Chem. Phys. 25 (12) (2023): 8755–66. https://doi.org/10.1039/D2CP05636D.
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2023 | Journal Article | LibreCat-ID: 45011
Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci. 61 (5) (2023): 372–84. https://doi.org/10.1002/pol.20220687.
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2022 | Journal Article | LibreCat-ID: 45007
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.” ChemPhysChem 23 (11) (2022): e202200161. https://doi.org/10.1002/cphc.202200161.
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2022 | Journal Article | LibreCat-ID: 45010
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.” JACS Au 2 (12) (2022): 2693–2702. https://doi.org/10.1021/jacsau.2c00526.
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A 126 (40) (2022): 7070–83. https://doi.org/10.1021/acs.jpca.2c03133.
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2022 | Journal Article | LibreCat-ID: 45009
Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “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) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale.” J. Chem. Phys. 152 (16) (2020): 164110. https://doi.org/10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
Brehm, Martin, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.” Molecules 25 (15) (2020): 3539. https://doi.org/10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B 124 (39) (2020): 8601–9. https://doi.org/10.1021/acs.jpcb.0c04863.
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani, and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale 12 (2020): 3834–45. https://doi.org/10.1039/C9NR06592J.
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