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59 Publications
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
LibreCat
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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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2020 | Journal Article | LibreCat-ID: 44997
Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., & Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539. https://doi.org/10.3390/molecules25153539
LibreCat
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2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., Eisermann, J., Brehm, M., & Hinderberger, D. (2020). Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J. Phys. Chem. B, 124 (39), 8601–8609. https://doi.org/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. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale, 12, 3834–3845. https://doi.org/10.1039/C9NR06592J
LibreCat
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J. Chem. Phys., 152 (11), 114114. https://doi.org/10.1063/1.5140635
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2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., & Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules, 25 (24), 5861. https://doi.org/10.3390/molecules25245861
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2020 | Journal Article | LibreCat-ID: 44996
Brehm, M., Thomas, M., Gehrke, S., & Kirchner, B. (2020). TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J. Chem. Phys., 152 (16), 164105. https://doi.org/10.1063/5.0005078
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2019 | Journal Article | LibreCat-ID: 44992
Brehm, M., & Thomas, M. (2019). Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J. Chem. Theory Comput., 15 (7), 3901–3905. https://doi.org/10.1021/acs.jctc.9b00512
LibreCat
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2019 | Journal Article | LibreCat-ID: 44991
Brehm, M., Pulst, M., Kressler, J., & Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J. Phys. Chem. B, 123 (18), 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082
LibreCat
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., & Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys. Chem. Chem. Phys., 20, 29591–29600. https://doi.org/10.1039/C8CP04912B
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., & Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss., 206, 219–245. https://doi.org/10.1039/C7FD00166E
LibreCat
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Brehm, M., & Sebastiani, D. (2018). Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci. Rep., 8, 13626. https://doi.org/10.1038/s41598-018-31935-z
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2018 | Journal Article | LibreCat-ID: 44990
Brehm, M., & Thomas, M. (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J. Chem. Inf. Model., 58 (10), 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501
LibreCat
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2018 | Journal Article | LibreCat-ID: 44987
Brehm, M., & Sebastiani, D. (2018). Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J. Chem. Phys., 148, 193802. https://doi.org/10.1063/1.5010342
LibreCat
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, M., Saddiq, G., Watermann, T., & Sebastiani, D. (2017). Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J. Phys. Chem. B, 121 (35), 8311–8321. https://doi.org/10.1021/acs.jpcb.7b06520
LibreCat
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2017 | Journal Article | LibreCat-ID: 44982
Brehm, M., & Thomas, M. (2017). Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J. Phys. Chem. Lett., 8 (14), 3409–3414. https://doi.org/10.1021/acs.jpclett.7b01616
LibreCat
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., Rickmeyer, C., Brehm, M., Böhme, A., & Schüürmann, G. (2017). Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ. Sci. Technol., 51 (7), 4018–4026. https://doi.org/10.1021/acs.est.6b04981
LibreCat
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2017 | Journal Article | LibreCat-ID: 44985
Brehm, M., Kafka, A., Bamler, M., Kühne, R., Schüürmann, G., Sikk, L., Burk, J., Burk, P., Tamm, T., Tämm, K., Pokhrel, S., Mädler, L., Kahru, A., Aruoja, V., Sihtmäe, M., Scott-Fordsmand, J., Sorensen, P. B., Escorihuela, L., Roca, C. P., … Rallo, R. (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv. Exp. Med. Biol., 947, 257–301. https://doi.org/10.1007/978-3-319-47754-1_9
LibreCat
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, C., Brehm, M., & Sebastiani, D. (2017). Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers, 9(9), Article 445. https://doi.org/10.3390/polym9090445
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