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59 Publications
2012 | Journal Article | LibreCat-ID: 44967
Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum Cluster Equilibrium Approach. J Chem Phys. 2012;137:164107. doi:10.1063/1.4759154
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2012 | Journal Article | LibreCat-ID: 44964
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. 2012;14:5030-5044. doi:10.1039/C2CP23983C
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2012 | Journal Article | LibreCat-ID: 44966
Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of Ionic Liquids. Phys Chem Chem Phys. 2012;14:13204-13215. doi:10.1039/C2CP41926B
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2011 | Journal Article | LibreCat-ID: 44962
Kohagen M, Brehm M, Lingscheid Y, 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. 2011;115 (51):15280-15288. doi:10.1021/jp206974h
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2011 | Journal Article | LibreCat-ID: 44959
Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. 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. 2011;115 (4):693-702. doi:10.1021/jp109612k
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2011 | Journal Article | LibreCat-ID: 44961
di Dio PJ, Brehm M, Kirchner B. Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs). J Chem Theory Comput. 2011;7 (10):3035-3039. doi:10.1021/ct2003385
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2011 | Journal Article | LibreCat-ID: 44960
Brüssel M, Brehm M, Voigt T, Kirchner B. Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys Chem Chem Phys. 2011;13:13617-13620. doi:10.1039/C1CP21550G
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2011 | Journal Article | LibreCat-ID: 44958
Brehm M, Kirchner B. TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J Chem Inf Model. 2011;51 (8):2007-2023. doi:10.1021/ci200217w
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2009 | Journal Article | LibreCat-ID: 44957
Thar J, Brehm M, Seitsonen AP, Kirchner B. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J Phys Chem B. 2009;113 (46):15129-15132. doi:10.1021/jp908110j
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