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58 Publications
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.
LibreCat
| DOI
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
| DOI
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
| DOI
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
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., et al. “A One-Parameter Quantum Cluster Equilibrium Approach.” J. Chem. Phys., vol. 137, 2012, p. 164107, doi:10.1063/1.4759154.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
Brehm, Martin, et al. “Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from Ab Initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1.” Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 5030–44, doi:10.1039/C2CP23983C.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., et al. “On the Ideality of Binary Mixtures of Ionic Liquids.” Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 13204–15, doi:10.1039/C2CP41926B.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., et al. “How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide.” J. Phys. Chem. B, vol. 115 (51), 2011, pp. 15280–88, doi:10.1021/jp206974h.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., et al. “Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide.” J. Phys. Chem. B, vol. 115 (4), 2011, pp. 693–702, doi:10.1021/jp109612k.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44961
di Dio, P. J., et al. “Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs).” J. Chem. Theory Comput., vol. 7 (10), 2011, pp. 3035–39, doi:10.1021/ct2003385.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44960
Brüssel, M., et al. “Ab Initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids.” Phys. Chem. Chem. Phys., vol. 13, 2011, pp. 13617–20, doi:10.1039/C1CP21550G.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44958
Brehm, Martin, and B. Kirchner. “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories.” J. Chem. Inf. Model., vol. 51 (8), 2011, pp. 2007–23, doi:10.1021/ci200217w.
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 44957
Thar, J., et al. “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids.” J. Phys. Chem. B, vol. 113 (46), 2009, pp. 15129–32, doi:10.1021/jp908110j.
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