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59 Publications
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.
LibreCat
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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.
LibreCat
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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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2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., et al. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol., vol. 49 (10), 2015, pp. 6018–28, doi:10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., et al. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem, vol. 16 (15), 2015, pp. 3325–33, doi:10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, et al. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem, vol. 16 (15), 2015, pp. 3271–77, doi:10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., et al. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys., vol. 17, 2015, pp. 3207–13, doi:10.1039/C4CP05272B.
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2014 | Journal Article | LibreCat-ID: 44976
Stark, A., 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, 2014, pp. 149–87, doi:10.1007/128_2013_485.
LibreCat
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2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., et al. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys., vol. 141, 2014, p. 024510, doi:10.1063/1.4887082.
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., et al. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq., vol. 192, 2014, pp. 55–58, doi:10.1016/j.molliq.2013.07.010.
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2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq., vol. 192, 2014, pp. 71–76, doi:10.1016/j.molliq.2013.08.015.
LibreCat
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2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., et al. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J, vol. 20 (6), 2014, pp. 1622–29, doi:10.1002/chem.201303329.
LibreCat
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, et al. “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, 2013, pp. 177–203, doi:10.1524/zpch.2012.0327.
LibreCat
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2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., et al. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 18424–36, doi:10.1039/C3CP52966E.
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2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?” J. Phys. Chem. B, vol. 117 (19), 2013, pp. 5898–907, doi:10.1021/jp4004399.
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2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 6608–22, doi:10.1039/C3CP44302G.
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2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.” ChemPhysChem, vol. 13 (7), 2012, pp. 1845–53, doi:10.1002/cphc.201100917.
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2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., et al. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” J. Chem. Theory Comput., vol. 8 (5), 2012, pp. 1570–79, doi:10.1021/ct300152t.
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