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59 Publications
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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