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 .
LibreCat: /record/44968
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 .
LibreCat: /record/44970
DOI: 10.1039/C3CP44302G

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.
LibreCat: /record/45769

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 .
LibreCat: /record/44963
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 .
LibreCat: /record/44965
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 .
LibreCat: /record/44967
DOI: 10.1063/1.4759154

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 .
LibreCat: /record/44964
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 .
LibreCat: /record/44966
DOI: 10.1039/C2CP41926B

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 .
LibreCat: /record/44962
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 .
LibreCat: /record/44959
DOI: 10.1021/jp109612k

P. J. di Dio, M. Brehm, and B. Kirchner, “Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs),”10.1021/ct2003385__J. Chem. Theory Comput., vol. 7 (10), pp. 3035–3039, 2011, doi:10.1021/ct2003385 .
LibreCat: /record/44961
DOI: 10.1021/ct2003385

M. Brüssel, M. Brehm, T. Voigt, and B. Kirchner, “Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids,”10.1039/C1CP21550G__Phys. Chem. Chem. Phys., vol. 13, pp. 13617–13620, 2011, doi:10.1039/C1CP21550G .
LibreCat: /record/44960
DOI: 10.1039/C1CP21550G

M. Brehm and B. Kirchner, “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories,”10.1021/ci200217w__J. Chem. Inf. Model., vol. 51 (8), pp. 2007–2023, 2011, doi:10.1021/ci200217w .
LibreCat: /record/44958
DOI: 10.1021/ci200217w

J. Thar, M. Brehm, A. P. Seitsonen, and B. Kirchner, “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids,”10.1021/jp908110j__J. Phys. Chem. B, vol. 113 (46), pp. 15129–15132, 2009, doi:10.1021/jp908110j .
LibreCat: /record/44957
DOI: 10.1021/jp908110j