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144 Publications
2013 | Journal Article | LibreCat-ID: 44968
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?” J. Phys. Chem. B 117 (19) (2013): 5898–5907. https://doi.org/10.1021/jp4004399.
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2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., Martin Brehm, R. Fligg, P. Vöhringer, and B. Kirchner. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.” Phys. Chem. Chem. Phys. 15 (2013): 6608–22. https://doi.org/10.1039/C3CP44302G.
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2013 | Journal Article | LibreCat-ID: 45769
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).
LibreCat
2012 | Journal Article | LibreCat-ID: 44963
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.” ChemPhysChem 13 (7) (2012): 1845–53. https://doi.org/10.1002/cphc.201100917.
LibreCat
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2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., Martin Brehm, F. Malberg, B. Kirchner, and L. Delle Site. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” J. Chem. Theory Comput. 8 (5) (2012): 1570–79. https://doi.org/10.1021/ct300152t.
LibreCat
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2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., E. Perlt, M. von Domaros, Martin Brehm, and B. Kirchner. “A One-Parameter Quantum Cluster Equilibrium Approach.” J. Chem. Phys. 137 (2012): 164107. https://doi.org/10.1063/1.4759154.
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| DOI
2012 | Journal Article | LibreCat-ID: 44964
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.” Phys. Chem. Chem. Phys. 14 (2012): 5030–44. https://doi.org/10.1039/C2CP23983C.
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2012 | Journal Article | LibreCat-ID: 44966
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.” Phys. Chem. Chem. Phys. 14 (2012): 13204–15. https://doi.org/10.1039/C2CP41926B.
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2011 | Journal Article | LibreCat-ID: 44962
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.” J. Phys. Chem. B 115 (51) (2011): 15280–88. https://doi.org/10.1021/jp206974h.
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2011 | Journal Article | LibreCat-ID: 44959
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.” J. Phys. Chem. B 115 (4) (2011): 693–702. https://doi.org/10.1021/jp109612k.
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