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59 Publications
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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2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys. 152 (11) (2020): 114114. https://doi.org/10.1063/1.5140635.
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2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules 25 (24) (2020): 5861. https://doi.org/10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys. 152 (16) (2020): 164105. https://doi.org/10.1063/5.0005078.
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2019 | Journal Article | LibreCat-ID: 44992
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” J. Chem. Theory Comput. 15 (7) (2019): 3901–5. https://doi.org/10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, M. Pulst, J. Kressler, and D. Sebastiani. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B 123 (18) (2019): 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., J. Träger, S. Henkel, A. H. Roos, Martin Brehm, and D. Hinderberger. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys. 20 (2018): 29591–600. https://doi.org/10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, Martin Brehm, T. Welton, A. Luzar, and B. Kirchner. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss. 206 (2018): 219–45. https://doi.org/10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Martin Brehm, and D. Sebastiani. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep. 8 (2018): 13626. https://doi.org/10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.” J. Chem. Inf. Model. 58 (10) (2018): 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501.
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2018 | Journal Article | LibreCat-ID: 44987
Brehm, Martin, and D. Sebastiani. “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate.” J. Chem. Phys. 148 (2018): 193802. https://doi.org/10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, G. Saddiq, T. Watermann, and D. Sebastiani. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B 121 (35) (2017): 8311–21. https://doi.org/10.1021/acs.jpcb.7b06520.
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2017 | Journal Article | LibreCat-ID: 44982
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Raman Optical Activity Spectra from Ab Initio Molecular Dynamics Simulations.” J. Phys. Chem. Lett. 8 (14) (2017): 3409–14. https://doi.org/10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., C. Rickmeyer, Martin Brehm, A. Böhme, and G. Schüürmann. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol. 51 (7) (2017): 4018–26. https://doi.org/10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol. 947 (2017): 257–301. https://doi.org/10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, Martin Brehm, and Daniel Sebastiani. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers 9, no. 9 (2017). https://doi.org/10.3390/polym9090445.
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