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144 Publications
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
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| DOI
2014 | Journal Article | LibreCat-ID: 44976
Stark, A., Martin Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, and B. Kirchner. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” Top. Curr. Chem. 351 (2014): 149–87. https://doi.org/10.1007/128_2013_485.
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2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., Martin Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, and B. Kirchner. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys. 141 (2014): 024510. https://doi.org/10.1063/1.4887082.
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., A. Bröhl, Martin Brehm, and Y. Lingscheid. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq. 192 (2014): 55–58. https://doi.org/10.1016/j.molliq.2013.07.010.
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2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., Martin Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq. 192 (2014): 71–76. https://doi.org/10.1016/j.molliq.2013.08.015.
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2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., Martin Brehm, O. Hollóczki, and B. Kirchner. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J 20 (6) (2014): 1622–29. https://doi.org/10.1002/chem.201303329.
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2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, 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.” Z. Phys. Chem. 227 (2013): 177–203. https://doi.org/10.1524/zpch.2012.0327.
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2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., Martin Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys. 15 (2013): 18424–36. https://doi.org/10.1039/C3CP52966E.
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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).
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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.
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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.
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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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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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| DOI
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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