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59 Publications
2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq., vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., et al. “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), 2020, p. 164110, doi:10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
Brehm, Martin, et al. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.” Molecules, vol. 25 (15), 2020, p. 3539, doi:10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., et al. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B, vol. 124 (39), 2020, pp. 8601–09, doi:10.1021/acs.jpcb.0c04863.
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale, vol. 12, 2020, pp. 3834–45, doi:10.1039/C9NR06592J.
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys., vol. 152 (11), 2020, p. 114114, doi: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, vol. 25 (24), 2020, p. 5861, doi:10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys., vol. 152 (16), 2020, p. 164105, doi: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., vol. 15 (7), 2019, pp. 3901–05, doi:10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, et al. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B, vol. 123 (18), 2019, pp. 3994–4003, doi:10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., et al. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys., vol. 20, 2018, pp. 29591–600, doi:10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., et al. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss., vol. 206, 2018, pp. 219–45, doi:10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., et al. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep., vol. 8, 2018, p. 13626, doi: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., vol. 58 (10), 2018, pp. 2092–107, doi: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., vol. 148, 2018, p. 193802, doi:10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, et al. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B, vol. 121 (35), 2017, pp. 8311–21, doi: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., vol. 8 (14), 2017, pp. 3409–14, doi:10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., et al. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol., vol. 51 (7), 2017, pp. 4018–26, doi:10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol., vol. 947, 2017, pp. 257–301, doi:10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, et al. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers, vol. 9, no. 9, 445, MDPI AG, 2017, doi:10.3390/polym9090445.
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