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144 Publications
2013 | Journal Article | LibreCat-ID: 44968
O. Hollóczki et al., “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?,” J. Phys. Chem. B, vol. 117 (19), pp. 5898–5907, 2013, doi: 10.1021/jp4004399.
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| DOI
2013 | Journal Article | LibreCat-ID: 44970
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, and B. Kirchner, “Computing Vibrational Spectra from ab initio Molecular Dynamics,” Phys. Chem. Chem. Phys., vol. 15, pp. 6608–6622, 2013, doi: 10.1039/C3CP44302G.
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2013 | Journal Article | LibreCat-ID: 45769
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
2012 | Journal Article | LibreCat-ID: 44963
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,” ChemPhysChem, vol. 13 (7), pp. 1845–1853, 2012, doi: 10.1002/cphc.201100917.
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2012 | Journal Article | LibreCat-ID: 44965
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, and L. D. Site, “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra,” J. Chem. Theory Comput., vol. 8 (5), pp. 1570–1579, 2012, doi: 10.1021/ct300152t.
LibreCat
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2012 | Journal Article | LibreCat-ID: 44967
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner, “A One-Parameter Quantum Cluster Equilibrium Approach,” J. Chem. Phys., vol. 137, p. 164107, 2012, doi: 10.1063/1.4759154.
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2012 | Journal Article | LibreCat-ID: 44964
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,” Phys. Chem. Chem. Phys., vol. 14, pp. 5030–5044, 2012, doi: 10.1039/C2CP23983C.
LibreCat
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2012 | Journal Article | LibreCat-ID: 44966
M. Brüssel et al., “On the Ideality of Binary Mixtures of Ionic Liquids,” Phys. Chem. Chem. Phys., vol. 14, pp. 13204–13215, 2012, doi: 10.1039/C2CP41926B.
LibreCat
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2011 | Journal Article | LibreCat-ID: 44962
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,” J. Phys. Chem. B, vol. 115 (51), pp. 15280–15288, 2011, doi: 10.1021/jp206974h.
LibreCat
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2011 | Journal Article | LibreCat-ID: 44959
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,” J. Phys. Chem. B, vol. 115 (4), pp. 693–702, 2011, doi: 10.1021/jp109612k.
LibreCat
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2011 | Journal Article | LibreCat-ID: 44961
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),” J. Chem. Theory Comput., vol. 7 (10), pp. 3035–3039, 2011, doi: 10.1021/ct2003385.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44960
M. Brüssel, M. Brehm, T. Voigt, and B. Kirchner, “Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids,” Phys. Chem. Chem. Phys., vol. 13, pp. 13617–13620, 2011, doi: 10.1039/C1CP21550G.
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2011 | Journal Article | LibreCat-ID: 44958
M. Brehm and B. Kirchner, “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories,” J. Chem. Inf. Model., vol. 51 (8), pp. 2007–2023, 2011, doi: 10.1021/ci200217w.
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2009 | Journal Article | LibreCat-ID: 44957
J. Thar, M. Brehm, A. P. Seitsonen, and B. Kirchner, “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids,” J. Phys. Chem. B, vol. 113 (46), pp. 15129–15132, 2009, doi: 10.1021/jp908110j.
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