| TRAVIS-a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories M Brehm, B Kirchner Journal of Chemical Information and Modeling 51 (8), 2007-2023, 2011 | 1121 | 2011 |
| Computing vibrational spectra from ab initio molecular dynamics M Thomas, M Brehm, R Fligg, P Vöhringer, B Kirchner Physical Chemistry Chemical Physics 15 (18), 6608-6622, 2013 | 526 | 2013 |
| TRAVIS—A free analyzer for trajectories from molecular simulation M Brehm, M Thomas, S Gehrke, B Kirchner The Journal of chemical physics 152 (16), 2020 | 427 | 2020 |
| 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 … M Brehm, H Weber, AS Pensado, A Stark, B Kirchner Physical Chemistry Chemical Physics 14 (15), 5030-5044, 2012 | 162 | 2012 |
| Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3 … M Kohagen, M Brehm, J Thar, W Zhao, F Müller-Plathe, B Kirchner The Journal of Physical Chemistry B 115 (4), 693-702, 2011 | 149 | 2011 |
| How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium … M Kohagen, M Brehm, Y Lingscheid, R Giernoth, J Sangoro, F Kremer, ... The Journal of Physical Chemistry B 115 (51), 15280-15288, 2011 | 130 | 2011 |
| Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids J Thar, M Brehm, AP Seitsonen, B Kirchner The Journal of Physical Chemistry B 113 (46), 15129-15132, 2009 | 128 | 2009 |
| Domain Analysis in Nanostructured Liquids: A Post‐Molecular Dynamics Study at the Example of Ionic Liquids M Brehm, H Weber, M Thomas, O Hollóczki, B Kirchner ChemPhysChem 16 (15), 3271-3277, 2015 | 126 | 2015 |
| Triphilic Ionic‐Liquid Mixtures: Fluorinated and Non‐fluorinated Aprotic Ionic‐Liquid Mixtures O Hollóczki, M Macchiagodena, H Weber, M Thomas, M Brehm, A Stark, ... ChemPhysChem 16 (15), 3325-3333, 2015 | 119 | 2015 |
| Carbene formation in ionic liquids: spontaneous, induced, or prohibited? O Holloczki, DS Firaha, J Friedrich, M Brehm, R Cybik, M Wild, A Stark, ... The Journal of Physical Chemistry B 117 (19), 5898-5907, 2013 | 117 | 2013 |
| Voronoi dipole moments for the simulation of bulk phase vibrational spectra M Thomas, M Brehm, B Kirchner Physical Chemistry Chemical Physics 17 (5), 3207-3213, 2015 | 115 | 2015 |
| On the ideality of binary mixtures of ionic liquids M Bruessel, M Brehm, AS Pensado, F Malberg, M Ramzan, A Stark, ... Physical Chemistry Chemical Physics 14 (38), 13204-13215, 2012 | 101 | 2012 |
| Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures M Thomas, M Brehm, O Hollóczki, Z Kelemen, L Nyulászi, T Pasinszki, ... The Journal of chemical physics 141 (2), 2014 | 89 | 2014 |
| Structure and lifetimes in ionic liquids and their mixtures S Gehrke, M von Domaros, R Clark, O Hollóczki, M Brehm, T Welton, ... Faraday discussions 206, 219-245, 2018 | 88 | 2018 |
| Ab initio molecular dynamics simulations of a binary system of ionic liquids M Brüssel, M Brehm, T Voigt, B Kirchner Physical Chemistry Chemical Physics 13 (30), 13617-13620, 2011 | 87 | 2011 |
| Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1‐Ethyl‐3‐methylimidazolium Thiocyanate AS Pensado, M Brehm, J Thar, AP Seitsonen, B Kirchner ChemPhysChem 13 (7), 1845-1853, 2012 | 86 | 2012 |
| Short time dynamics of ionic liquids in AIMD-based power spectra K Wendler, M Brehm, F Malberg, B Kirchner, L Delle Site Journal of chemical theory and computation 8 (5), 1570-1579, 2012 | 85 | 2012 |
| Understanding ionic liquids from theoretical methods S Zahn, M Brehm, M Bruessel, O Holloczki, M Kohagen, S Lehmann, ... Journal of Molecular Liquids 192, 71-76, 2014 | 70 | 2014 |
| Anaerobic microbial transformation of halogenated aromatics and fate prediction using electron density modeling M Cooper, A Wagner, D Wondrousch, F Sonntag, A Sonnabend, M Brehm, ... Environmental Science & Technology 49 (10), 6018-6028, 2015 | 64 | 2015 |
| How can a carbene be active in an ionic liquid? M Thomas, M Brehm, O Hollóczki, B Kirchner Chemistry–A European Journal 20 (6), 1622-1629, 2014 | 56 | 2014 |
Barbara KirchnerProfessor of Theoretical Chemistry, University of BonnVerified email at thch.uni-bonn.de
