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144 Publications
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
Stark, A., 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, 2014, pp. 149–87, doi:10.1007/128_2013_485.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., et al. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys., vol. 141, 2014, p. 024510, doi:10.1063/1.4887082.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., et al. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq., vol. 192, 2014, pp. 55–58, doi:10.1016/j.molliq.2013.07.010.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq., vol. 192, 2014, pp. 71–76, doi:10.1016/j.molliq.2013.08.015.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., et al. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J, vol. 20 (6), 2014, pp. 1622–29, doi:10.1002/chem.201303329.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 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., vol. 140, 34109, 2014.
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, et al. “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, 2013, pp. 177–203, doi:10.1524/zpch.2012.0327.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., et al. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 18424–36, doi:10.1039/C3CP52966E.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?” J. Phys. Chem. B, vol. 117 (19), 2013, pp. 5898–907, doi:10.1021/jp4004399.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 6608–22, doi:10.1039/C3CP44302G.
LibreCat
| DOI
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., vol. 4, 1450, 2013.
LibreCat
2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.” ChemPhysChem, vol. 13 (7), 2012, pp. 1845–53, doi:10.1002/cphc.201100917.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., et al. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” J. Chem. Theory Comput., vol. 8 (5), 2012, pp. 1570–79, doi:10.1021/ct300152t.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., et al. “A One-Parameter Quantum Cluster Equilibrium Approach.” J. Chem. Phys., vol. 137, 2012, p. 164107, doi:10.1063/1.4759154.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
Brehm, Martin, et al. “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, 2012, pp. 5030–44, doi:10.1039/C2CP23983C.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., et al. “On the Ideality of Binary Mixtures of Ionic Liquids.” Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 13204–15, doi:10.1039/C2CP41926B.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., 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), 2011, pp. 15280–88, doi:10.1021/jp206974h.
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., et al. “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), 2011, pp. 693–702, doi:10.1021/jp109612k.
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