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59 Publications
2021 | Journal Article | LibreCat-ID: 45002
A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.
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2020 | Journal Article | LibreCat-ID: 44995
C. Dreßler, G. Kabbe, M. 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., vol. 152 (16), p. 164110, 2020, doi: 10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
M. Brehm, 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, vol. 25 (15), p. 3539, 2020, doi: 10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.
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2020 | Journal Article | LibreCat-ID: 44993
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,” Nanoscale, vol. 12, pp. 3834–3845, 2020, doi: 10.1039/C9NR06592J.
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2020 | Journal Article | LibreCat-ID: 44994
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,” J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi: 10.1063/1.5140635.
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2020 | Journal Article | LibreCat-ID: 44999
M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,” Molecules, vol. 25 (24), p. 5861, 2020, doi: 10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,” J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi: 10.1063/5.0005078.
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2019 | Journal Article | LibreCat-ID: 44992
M. Brehm and M. Thomas, “Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT,” J. Chem. Theory Comput., vol. 15 (7), pp. 3901–3905, 2019, doi: 10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,” J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi: 10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. 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., vol. 20, pp. 29591–29600, 2018, doi: 10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,” Faraday Discuss., vol. 206, pp. 219–245, 2018, doi: 10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,” Sci. Rep., vol. 8, p. 13626, 2018, doi: 10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,” J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi: 10.1021/acs.jcim.8b00501.
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2018 | Journal Article | LibreCat-ID: 44987
M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,” J. Chem. Phys., vol. 148, p. 193802, 2018, doi: 10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,” J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi: 10.1021/acs.jpcb.7b06520.
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2017 | Journal Article | LibreCat-ID: 44982
M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,” J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi: 10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,” Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi: 10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.,” Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi: 10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),” Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi: 10.3390/polym9090445.
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