H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,”10.1038/ncomms9318__Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi:10.1038/ncomms9318 .
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A. Stark et al., “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,”10.1007/128_2013_485__Top. Curr. Chem., vol. 351, pp. 149–187, 2014, doi:10.1007/128_2013_485 .
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M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,”10.1063/1.4887082__J. Chem. Phys., vol. 141, p. 024510, 2014, doi:10.1063/1.4887082 .
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R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic Liquids probed by in situ NMR Spectroscopy,”10.1016/j.molliq.2013.07.010__J. Mol. Liq., vol. 192, pp. 55–58, 2014, doi:10.1016/j.molliq.2013.07.010 .
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S. Zahn et al., “Understanding Ionic Liquids from Theoretical Methods,”10.1016/j.molliq.2013.08.015__J. Mol. Liq., vol. 192, pp. 71–76, 2014, doi:10.1016/j.molliq.2013.08.015 .
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DOI: 10.1016/j.molliq.2013.08.015

M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be Active in an Ionic Liquid?,”10.1002/chem.201303329__Chem. Eur. J, vol. 20 (6), pp. 1622–1629, 2014, doi:10.1002/chem.201303329 .
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F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.
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D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
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M. Brehm, 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,”10.1524/zpch.2012.0327__Z. Phys. Chem., vol. 227, pp. 177–203, 2013, doi:10.1524/zpch.2012.0327 .
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DOI: 10.1524/zpch.2012.0327

F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner, “Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate,”10.1039/C3CP52966E__Phys. Chem. Chem. Phys., vol. 15, pp. 18424–18436, 2013, doi:10.1039/C3CP52966E .
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DOI: 10.1039/C3CP52966E

O. Hollóczki et al., “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?,”10.1021/jp4004399__J. Phys. Chem. B, vol. 117 (19), pp. 5898–5907, 2013, doi:10.1021/jp4004399 .
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DOI: 10.1021/jp4004399

M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, and B. Kirchner, “Computing Vibrational Spectra from ab initio Molecular Dynamics,”10.1039/C3CP44302G__Phys. Chem. Chem. Phys., vol. 15, pp. 6608–6622, 2013, doi:10.1039/C3CP44302G .
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T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” Nature Commun., vol. 4, Art. no. 1450, 2013.
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A. S. Pensado, M. 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,”10.1002/cphc.201100917__ChemPhysChem, vol. 13 (7), pp. 1845–1853, 2012, doi:10.1002/cphc.201100917 .
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DOI: 10.1002/cphc.201100917

K. Wendler, M. Brehm, F. Malberg, B. Kirchner, and L. D. Site, “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra,”10.1021/ct300152t__J. Chem. Theory Comput., vol. 8 (5), pp. 1570–1579, 2012, doi:10.1021/ct300152t .
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DOI: 10.1021/ct300152t

M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner, “A One-Parameter Quantum Cluster Equilibrium Approach,”10.1063/1.4759154__J. Chem. Phys., vol. 137, p. 164107, 2012, doi:10.1063/1.4759154 .
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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,”10.1039/C2CP23983C__Phys. Chem. Chem. Phys., vol. 14, pp. 5030–5044, 2012, doi:10.1039/C2CP23983C .
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DOI: 10.1039/C2CP23983C

M. Brüssel et al., “On the Ideality of Binary Mixtures of Ionic Liquids,”10.1039/C2CP41926B__Phys. Chem. Chem. Phys., vol. 14, pp. 13204–13215, 2012, doi:10.1039/C2CP41926B .
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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,”10.1021/jp206974h__J. Phys. Chem. B, vol. 115 (51), pp. 15280–15288, 2011, doi:10.1021/jp206974h .
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DOI: 10.1021/jp206974h

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,”10.1021/jp109612k__J. Phys. Chem. B, vol. 115 (4), pp. 693–702, 2011, doi:10.1021/jp109612k .
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DOI: 10.1021/jp109612k