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58 Publications
2012 | Journal Article | LibreCat-ID: 44964
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
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.
LibreCat
| DOI
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.
2012 | Journal Article | LibreCat-ID: 44966
On the Ideality of Binary Mixtures of Ionic Liquids
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
LibreCat
| DOI
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
2011 | Journal Article | LibreCat-ID: 44962
How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
LibreCat
| DOI
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
2011 | Journal Article | LibreCat-ID: 44959
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
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.
LibreCat
| DOI
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.
2011 | Journal Article | LibreCat-ID: 44961
Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)
P.J. di Dio, M. Brehm, B. Kirchner, J. Chem. Theory Comput. 7 (10) (2011) 3035–3039.
LibreCat
| DOI
P.J. di Dio, M. Brehm, B. Kirchner, J. Chem. Theory Comput. 7 (10) (2011) 3035–3039.
2011 | Journal Article | LibreCat-ID: 44960
Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids
M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.
LibreCat
| DOI
M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.
2011 | Journal Article | LibreCat-ID: 44958
TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.
LibreCat
| DOI
M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.
2009 | Journal Article | LibreCat-ID: 44957
Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.
LibreCat
| DOI
J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.