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144 Publications
2015 | Journal Article | LibreCat-ID: 34310
H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
A. Stark et al., “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,” Top. Curr. Chem., vol. 351, pp. 149–187, 2014, doi: 10.1007/128_2013_485.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44975
M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,” J. Chem. Phys., vol. 141, p. 024510, 2014, doi: 10.1063/1.4887082.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44974
R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic Liquids probed by in situ NMR Spectroscopy,” J. Mol. Liq., vol. 192, pp. 55–58, 2014, doi: 10.1016/j.molliq.2013.07.010.
LibreCat
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2014 | Journal Article | LibreCat-ID: 44973
S. Zahn et al., “Understanding Ionic Liquids from Theoretical Methods,” J. Mol. Liq., vol. 192, pp. 71–76, 2014, doi: 10.1016/j.molliq.2013.08.015.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44972
M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be Active in an Ionic Liquid?,” Chem. Eur. J, vol. 20 (6), pp. 1622–1629, 2014, doi: 10.1002/chem.201303329.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
LibreCat
2013 | Journal Article | LibreCat-ID: 44969
M. Brehm, 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., vol. 227, pp. 177–203, 2013, doi: 10.1524/zpch.2012.0327.
LibreCat
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2013 | Journal Article | LibreCat-ID: 44971
F. Malberg, M. 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., vol. 15, pp. 18424–18436, 2013, doi: 10.1039/C3CP52966E.
LibreCat
| DOI
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.
LibreCat
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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.
LibreCat
| DOI
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.
LibreCat
| DOI
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
| DOI
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.
LibreCat
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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
| DOI
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
| DOI
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
| DOI
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.
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