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59 Publications
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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2015 | Journal Article | LibreCat-ID: 44980
M. Cooper et al., “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling,” Environ. Sci. Technol., vol. 49 (10), pp. 6018–6028, 2015, doi: 10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
O. Hollóczki et al., “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures,” ChemPhysChem, vol. 16 (15), pp. 3325–3333, 2015, doi: 10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner, “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids,” ChemPhysChem, vol. 16 (15), pp. 3271–3277, 2015, doi: 10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
M. Thomas, M. Brehm, and B. Kirchner, “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra,” Phys. Chem. Chem. Phys., vol. 17, pp. 3207–3213, 2015, doi: 10.1039/C4CP05272B.
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2014 | Journal Article | LibreCat-ID: 44976
A. Stark et al., “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,” Top. Curr. Chem., vol. 351, pp. 149–187, 2014, doi: 10.1007/128_2013_485.
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2014 | Journal Article | LibreCat-ID: 44975
M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,” J. Chem. Phys., vol. 141, p. 024510, 2014, doi: 10.1063/1.4887082.
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2014 | Journal Article | LibreCat-ID: 44974
R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic Liquids probed by in situ NMR Spectroscopy,” J. Mol. Liq., vol. 192, pp. 55–58, 2014, doi: 10.1016/j.molliq.2013.07.010.
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2014 | Journal Article | LibreCat-ID: 44973
S. Zahn et al., “Understanding Ionic Liquids from Theoretical Methods,” J. Mol. Liq., vol. 192, pp. 71–76, 2014, doi: 10.1016/j.molliq.2013.08.015.
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2014 | Journal Article | LibreCat-ID: 44972
M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be Active in an Ionic Liquid?,” Chem. Eur. J, vol. 20 (6), pp. 1622–1629, 2014, doi: 10.1002/chem.201303329.
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2013 | Journal Article | LibreCat-ID: 44969
M. Brehm, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner, “Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2,” Z. Phys. Chem., vol. 227, pp. 177–203, 2013, doi: 10.1524/zpch.2012.0327.
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2013 | Journal Article | LibreCat-ID: 44971
F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner, “Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate,” Phys. Chem. Chem. Phys., vol. 15, pp. 18424–18436, 2013, doi: 10.1039/C3CP52966E.
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2013 | Journal Article | LibreCat-ID: 44968
O. Hollóczki et al., “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?,” J. Phys. Chem. B, vol. 117 (19), pp. 5898–5907, 2013, doi: 10.1021/jp4004399.
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2013 | Journal Article | LibreCat-ID: 44970
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, and B. Kirchner, “Computing Vibrational Spectra from ab initio Molecular Dynamics,” Phys. Chem. Chem. Phys., vol. 15, pp. 6608–6622, 2013, doi: 10.1039/C3CP44302G.
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2012 | Journal Article | LibreCat-ID: 44963
A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, and B. Kirchner, “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate,” ChemPhysChem, vol. 13 (7), pp. 1845–1853, 2012, doi: 10.1002/cphc.201100917.
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2012 | Journal Article | LibreCat-ID: 44965
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, and L. D. Site, “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra,” J. Chem. Theory Comput., vol. 8 (5), pp. 1570–1579, 2012, doi: 10.1021/ct300152t.
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