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144 Publications
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
| DOI
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
| DOI
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
| DOI
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} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44961
@article{di Dio_Brehm_Kirchner_2011, title={Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)}, volume={7 (10)}, DOI={10.1021/ct2003385}, journal={J. Chem. Theory Comput.}, author={di Dio, P. J. and Brehm, Martin and Kirchner, B.}, year={2011}, pages={3035–3039} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44960
@article{Brüssel_Brehm_Voigt_Kirchner_2011, title={Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids}, volume={13}, DOI={10.1039/C1CP21550G}, journal={Phys. Chem. Chem. Phys.}, author={Brüssel, M. and Brehm, Martin and Voigt, T. and Kirchner, B.}, year={2011}, pages={13617–13620} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44958
@article{Brehm_Kirchner_2011, title={TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories}, volume={51 (8)}, DOI={10.1021/ci200217w}, journal={J. Chem. Inf. Model.}, author={Brehm, Martin and Kirchner, B.}, year={2011}, pages={2007–2023} }
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 44957
@article{Thar_Brehm_Seitsonen_Kirchner_2009, title={Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids}, volume={113 (46)}, DOI={10.1021/jp908110j}, journal={J. Phys. Chem. B}, author={Thar, J. and Brehm, Martin and Seitsonen, A. P. and Kirchner, B.}, year={2009}, pages={15129–15132} }
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