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144 Publications
2013 | Journal Article | LibreCat-ID: 44968
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
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| DOI
2013 | Journal Article | LibreCat-ID: 44970
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
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2013 | Journal Article | LibreCat-ID: 45769
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.
LibreCat
2012 | Journal Article | LibreCat-ID: 44963
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
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44965
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
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
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
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
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
LibreCat
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2012 | Journal Article | LibreCat-ID: 44966
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
LibreCat
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2011 | Journal Article | LibreCat-ID: 44962
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
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2011 | Journal Article | LibreCat-ID: 44959
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
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