Hollóczki, O., Firaha, D. S., Friedrich, J., Brehm, M., Cybik, R., Wild, M., Stark, A., &; Kirchner, B. (2013). Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J. Phys. Chem. B, 117 (19), 5898–5907.https://doi.org/10.1021/jp4004399 

Thomas, M., Brehm, M., Fligg, R., Vöhringer, P., &; Kirchner, B. (2013). Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys. Chem. Chem. Phys., 15, 6608–6622.https://doi.org/10.1039/C3CP44302G 

Kühne, T. D., &; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.

Pensado, A. S., Brehm, M., Thar, J., Seitsonen, A. P., &; Kirchner, B. (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem, 13 (7), 1845–1853.https://doi.org/10.1002/cphc.201100917 

Wendler, K., Brehm, M., Malberg, F., Kirchner, B., &; Site, L. D. (2012). Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J. Chem. Theory Comput., 8 (5), 1570–1579.https://doi.org/10.1021/ct300152t 

Brüssel, M., Perlt, E., von Domaros, M., Brehm, M., &; Kirchner, B. (2012). A One-Parameter Quantum Cluster Equilibrium Approach. J. Chem. Phys., 137, 164107.https://doi.org/10.1063/1.4759154 

Brehm, M., Weber, H., Pensado, A. S., Stark, A., &; Kirchner, B. (2012). 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., 14, 5030–5044.https://doi.org/10.1039/C2CP23983C 

Brüssel, M., Brehm, M., Pensado, A. S., Malberg, F., Ramzan, M., Stark, A., &; Kirchner, B. (2012). On the Ideality of Binary Mixtures of Ionic Liquids. Phys. Chem. Chem. Phys., 14, 13204–13215.https://doi.org/10.1039/C2CP41926B 

Kohagen, M., Brehm, M., Lingscheid, Y., Giernoth, R., Sangoro, J., Kremer, F., Naumov, S., Iacob, C., Kärger, J., Valiullin, R., &; Kirchner, B. (2011). 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, 115 (51), 15280–15288.https://doi.org/10.1021/jp206974h 

Kohagen, M., Brehm, M., Thar, J., Zhao, W., Müller-Plathe, F., &; Kirchner, B. (2011). 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, 115 (4), 693–702.https://doi.org/10.1021/jp109612k 

di Dio, P. J., Brehm, M., &; Kirchner, B. (2011). Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs). J. Chem. Theory Comput., 7 (10), 3035–3039.https://doi.org/10.1021/ct2003385 

Brüssel, M., Brehm, M., Voigt, T., &; Kirchner, B. (2011). Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys. Chem. Chem. Phys., 13, 13617–13620.https://doi.org/10.1039/C1CP21550G 

Brehm, M., &; Kirchner, B. (2011). TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J. Chem. Inf. Model., 51 (8), 2007–2023.https://doi.org/10.1021/ci200217w 

Thar, J., Brehm, M., Seitsonen, A. P., &; Kirchner, B. (2009). Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J. Phys. Chem. B, 113 (46), 15129–15132.https://doi.org/10.1021/jp908110j