Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.”https://doi.org/10.1038/ncomms9318__Nature Communications 6, no. 1 (2015).https://doi.org/10.1038/ncomms9318 .

Stark, A., Martin Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, and B. Kirchner. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.”https://doi.org/10.1007/128_2013_485__Top. Curr. Chem. 351 (2014): 149–87.https://doi.org/10.1007/128_2013_485 .

Thomas, M., Martin Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, and B. Kirchner. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.”https://doi.org/10.1063/1.4887082__J. Chem. Phys. 141 (2014): 024510.https://doi.org/10.1063/1.4887082 .

Giernoth, R., A. Bröhl, Martin Brehm, and Y. Lingscheid. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.”https://doi.org/10.1016/j.molliq.2013.07.010__J. Mol. Liq. 192 (2014): 55–58.https://doi.org/10.1016/j.molliq.2013.07.010 .

Zahn, S., Martin Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, et al. “Understanding Ionic Liquids from Theoretical Methods.”https://doi.org/10.1016/j.molliq.2013.08.015__J. Mol. Liq. 192 (2014): 71–76.https://doi.org/10.1016/j.molliq.2013.08.015 .

Thomas, M., Martin Brehm, O. Hollóczki, and B. Kirchner. “How Can a Carbene Be Active in an Ionic Liquid?”https://doi.org/10.1002/chem.201303329__Chem. Eur. J 20 (6) (2014): 1622–29.https://doi.org/10.1002/chem.201303329 .

Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).

Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).

Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner. “Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive Ab Initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2.”https://doi.org/10.1524/zpch.2012.0327__Z. Phys. Chem. 227 (2013): 177–203.https://doi.org/10.1524/zpch.2012.0327 .

Malberg, F., Martin Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.”https://doi.org/10.1039/C3CP52966E__Phys. Chem. Chem. Phys. 15 (2013): 18424–36.https://doi.org/10.1039/C3CP52966E .

Hollóczki, O., D. S. Firaha, J. Friedrich, Martin Brehm, R. Cybik, M. Wild, A. Stark, and B. Kirchner. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?”https://doi.org/10.1021/jp4004399__J. Phys. Chem. B 117 (19) (2013): 5898–5907.https://doi.org/10.1021/jp4004399 .

Thomas, M., Martin Brehm, R. Fligg, P. Vöhringer, and B. Kirchner. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.”https://doi.org/10.1039/C3CP44302G__Phys. Chem. Chem. Phys. 15 (2013): 6608–22.https://doi.org/10.1039/C3CP44302G .

Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun. 4 (2013).

Pensado, A. S., Martin Brehm, J. Thar, A. P. Seitsonen, and B. Kirchner. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.”https://doi.org/10.1002/cphc.201100917__ChemPhysChem 13 (7) (2012): 1845–53.https://doi.org/10.1002/cphc.201100917 .

Wendler, K., Martin Brehm, F. Malberg, B. Kirchner, and L. Delle Site. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.”https://doi.org/10.1021/ct300152t__J. Chem. Theory Comput. 8 (5) (2012): 1570–79.https://doi.org/10.1021/ct300152t .

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

Brehm, Martin, 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.”https://doi.org/10.1039/C2CP23983C__Phys. Chem. Chem. Phys. 14 (2012): 5030–44.https://doi.org/10.1039/C2CP23983C .

Brüssel, M., Martin Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, and B. Kirchner. “On the Ideality of Binary Mixtures of Ionic Liquids.”https://doi.org/10.1039/C2CP41926B__Phys. Chem. Chem. Phys. 14 (2012): 13204–15.https://doi.org/10.1039/C2CP41926B .

Kohagen, M., Martin Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, 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.”https://doi.org/10.1021/jp206974h__J. Phys. Chem. B 115 (51) (2011): 15280–88.https://doi.org/10.1021/jp206974h .

Kohagen, M., Martin 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.”https://doi.org/10.1021/jp109612k__J. Phys. Chem. B 115 (4) (2011): 693–702.https://doi.org/10.1021/jp109612k .