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59 Publications
2012 | Journal Article | LibreCat-ID: 44967
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner, “A One-Parameter Quantum Cluster Equilibrium Approach,” J. Chem. Phys., vol. 137, p. 164107, 2012, doi: 10.1063/1.4759154.
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| DOI
2012 | Journal Article | LibreCat-ID: 44964
M. Brehm, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner, “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, pp. 5030–5044, 2012, doi: 10.1039/C2CP23983C.
LibreCat
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2012 | Journal Article | LibreCat-ID: 44966
M. Brüssel et al., “On the Ideality of Binary Mixtures of Ionic Liquids,” Phys. Chem. Chem. Phys., vol. 14, pp. 13204–13215, 2012, doi: 10.1039/C2CP41926B.
LibreCat
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2011 | Journal Article | LibreCat-ID: 44962
M. Kohagen 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), pp. 15280–15288, 2011, doi: 10.1021/jp206974h.
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2011 | Journal Article | LibreCat-ID: 44959
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and B. Kirchner, “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), pp. 693–702, 2011, doi: 10.1021/jp109612k.
LibreCat
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2011 | Journal Article | LibreCat-ID: 44961
P. J. di Dio, M. Brehm, and B. Kirchner, “Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs),” J. Chem. Theory Comput., vol. 7 (10), pp. 3035–3039, 2011, doi: 10.1021/ct2003385.
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2011 | Journal Article | LibreCat-ID: 44960
M. Brüssel, M. Brehm, T. Voigt, and B. Kirchner, “Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids,” Phys. Chem. Chem. Phys., vol. 13, pp. 13617–13620, 2011, doi: 10.1039/C1CP21550G.
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2011 | Journal Article | LibreCat-ID: 44958
M. Brehm and B. Kirchner, “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories,” J. Chem. Inf. Model., vol. 51 (8), pp. 2007–2023, 2011, doi: 10.1021/ci200217w.
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2009 | Journal Article | LibreCat-ID: 44957
J. Thar, M. Brehm, A. P. Seitsonen, and B. Kirchner, “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids,” J. Phys. Chem. B, vol. 113 (46), pp. 15129–15132, 2009, doi: 10.1021/jp908110j.
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