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144 Publications
2015 | Journal Article | LibreCat-ID: 34310
@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={10.1038/ncomms9318}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
@article{Stark_Brehm_Brüssel_Lehmann_Pensado_Schöppke_Kirchner_2014, title={A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures}, volume={351}, DOI={10.1007/128_2013_485}, journal={Top. Curr. Chem.}, author={Stark, A. and Brehm, Martin and Brüssel, M. and Lehmann, S. B. C. and Pensado, A. S. and Schöppke, M. and Kirchner, B.}, year={2014}, pages={149–187} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 44975
@article{Thomas_Brehm_Hollóczki_Kelemen_Nyulászi_Pasinszki_Kirchner_2014, title={Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures}, volume={141}, DOI={10.1063/1.4887082}, journal={J. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Hollóczki, O. and Kelemen, Z. and Nyulászi, L. and Pasinszki, T. and Kirchner, B.}, year={2014}, pages={024510} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 44974
@article{Giernoth_Bröhl_Brehm_Lingscheid_2014, title={Interactions in Ionic Liquids probed by in situ NMR Spectroscopy}, volume={192}, DOI={10.1016/j.molliq.2013.07.010}, journal={J. Mol. Liq.}, author={Giernoth, R. and Bröhl, A. and Brehm, Martin and Lingscheid, Y.}, year={2014}, pages={55–58} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 44973
@article{Zahn_Brehm_Brüssel_Hollóczki_Kohagen_Lehmann_Malberg_Pensado_Schöppke_Weber_et al._2014, title={Understanding Ionic Liquids from Theoretical Methods}, volume={192}, DOI={10.1016/j.molliq.2013.08.015}, journal={J. Mol. Liq.}, author={Zahn, S. and Brehm, Martin and Brüssel, M. and Hollóczki, O. and Kohagen, M. and Lehmann, S. B. C. and Malberg, F. and Pensado, A. S. and Schöppke, M. and Weber, H. and et al.}, year={2014}, pages={71–76} }
LibreCat
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2014 | Journal Article | LibreCat-ID: 44972
@article{Thomas_Brehm_Hollóczki_Kirchner_2014, title={How Can a Carbene be Active in an Ionic Liquid?}, volume={20 (6)}, DOI={10.1002/chem.201303329}, journal={Chem. Eur. J}, author={Thomas, M. and Brehm, Martin and Hollóczki, O. and Kirchner, B.}, year={2014}, pages={1622–1629} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
@article{Richters_2014, title={Self-consistent field theory based molecular dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J. Chem. Phys.}, author={Richters, Dorothee }, year={2014} }
LibreCat
2013 | Journal Article | LibreCat-ID: 44969
@article{Brehm_Weber_Pensado_Stark_Kirchner_2013, title={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}, volume={227}, DOI={10.1524/zpch.2012.0327}, journal={Z. Phys. Chem.}, author={Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}, year={2013}, pages={177–203} }
LibreCat
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2013 | Journal Article | LibreCat-ID: 44971
@article{Malberg_Brehm_Hollóczki_Pensado_Kirchner_2013, title={Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate}, volume={15}, DOI={10.1039/C3CP52966E}, journal={Phys. Chem. Chem. Phys.}, author={Malberg, F. and Brehm, Martin and Hollóczki, O. and Pensado, A. S. and Kirchner, B.}, year={2013}, pages={18424–18436} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44968
@article{Hollóczki_Firaha_Friedrich_Brehm_Cybik_Wild_Stark_Kirchner_2013, title={Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?}, volume={117 (19)}, DOI={10.1021/jp4004399}, journal={J. Phys. Chem. B}, author={Hollóczki, O. and Firaha, D. S. and Friedrich, J. and Brehm, Martin and Cybik, R. and Wild, M. and Stark, A. and Kirchner, B.}, year={2013}, pages={5898–5907} }
LibreCat
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2013 | Journal Article | LibreCat-ID: 44970
@article{Thomas_Brehm_Fligg_Vöhringer_Kirchner_2013, title={Computing Vibrational Spectra from ab initio Molecular Dynamics}, volume={15}, DOI={10.1039/C3CP44302G}, journal={Phys. Chem. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Fligg, R. and Vöhringer, P. and Kirchner, B.}, year={2013}, pages={6608–6622} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 45769
@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }
LibreCat
2012 | Journal Article | LibreCat-ID: 44963
@article{Pensado_Brehm_Thar_Seitsonen_Kirchner_2012, title={Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate}, volume={13 (7)}, DOI={10.1002/cphc.201100917}, journal={ChemPhysChem}, author={Pensado, A. S. and Brehm, Martin and Thar, J. and Seitsonen, A. P. and Kirchner, B.}, year={2012}, pages={1845–1853} }
LibreCat
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2012 | Journal Article | LibreCat-ID: 44965
@article{Wendler_Brehm_Malberg_Kirchner_Site_2012, title={Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra}, volume={8 (5)}, DOI={10.1021/ct300152t}, journal={J. Chem. Theory Comput.}, author={Wendler, K. and Brehm, Martin and Malberg, F. and Kirchner, B. and Site, L. Delle}, year={2012}, pages={1570–1579} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
@article{Brüssel_Perlt_von Domaros_Brehm_Kirchner_2012, title={A One-Parameter Quantum Cluster Equilibrium Approach}, volume={137}, DOI={10.1063/1.4759154}, journal={J. Chem. Phys.}, author={Brüssel, M. and Perlt, E. and von Domaros, M. and Brehm, Martin and Kirchner, B.}, year={2012}, pages={164107} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
@article{Brehm_Weber_Pensado_Stark_Kirchner_2012, title={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}, volume={14}, DOI={10.1039/C2CP23983C}, journal={Phys. Chem. Chem. Phys.}, author={Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}, year={2012}, pages={5030–5044} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44966
@article{Brüssel_Brehm_Pensado_Malberg_Ramzan_Stark_Kirchner_2012, title={On the Ideality of Binary Mixtures of Ionic Liquids}, volume={14}, DOI={10.1039/C2CP41926B}, journal={Phys. Chem. Chem. Phys.}, author={Brüssel, M. and Brehm, Martin and Pensado, A. S. and Malberg, F. and Ramzan, M. and Stark, A. and Kirchner, B.}, year={2012}, pages={13204–13215} }
LibreCat
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2011 | Journal Article | LibreCat-ID: 44962
@article{Kohagen_Brehm_Lingscheid_Giernoth_Sangoro_Kremer_Naumov_Iacob_Kärger_Valiullin_et al._2011, title={How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide}, volume={115 (51)}, DOI={10.1021/jp206974h}, journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Lingscheid, Y. and Giernoth, R. and Sangoro, J. and Kremer, F. and Naumov, S. and Iacob, C. and Kärger, J. and Valiullin, R. and et al.}, year={2011}, pages={15280–15288} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44959
@article{Kohagen_Brehm_Thar_Zhao_Müller-Plathe_Kirchner_2011, title={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}, volume={115 (4)}, DOI={10.1021/jp109612k}, journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Thar, J. and Zhao, W. and Müller-Plathe, F. and Kirchner, B.}, year={2011}, pages={693–702} }
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