| 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 | 1266 | 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 | 596 | 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 | 577 | 2020 |
| Characterising the electronic structure of ionic liquids: an examination of the 1‐butyl‐3‐methylimidazolium chloride ion pair PA Hunt, B Kirchner, T Welton Chemistry–A European Journal 12 (26), 6762-6775, 2006 | 547 | 2006 |
| Task-specific ionic liquid for solubilizing metal oxides P Nockemann, B Thijs, S Pittois, J Thoen, C Glorieux, K Van Hecke, ... The Journal of Physical Chemistry B 110 (42), 20978-20992, 2006 | 519 | 2006 |
| Pnicogen bonds: a new molecular linker? S Zahn, R Frank, E Hey‐Hawkins, B Kirchner Chemistry–A European Journal 17 (22), 6034-6038, 2011 | 438 | 2011 |
| Estimating the hydrogen bond energy K Wendler, J Thar, S Zahn, B Kirchner The Journal of Physical Chemistry A 114 (35), 9529-9536, 2010 | 393 | 2010 |
| Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate W Zhao, F Leroy, B Heggen, S Zahn, B Kirchner, S Balasubramanian, ... Journal of the American Chemical Society 131 (43), 15825-15833, 2009 | 329 | 2009 |
| Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X‐ray Photoelectron … T Cremer, C Kolbeck, KRJ Lovelock, N Paape, R Wölfel, PS Schulz, ... Chemistry–A European Journal 16 (30), 9018-9033, 2010 | 326 | 2010 |
| Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities P Nockemann, B Thijs, K Driesen, CR Janssen, K Van Hecke, ... The Journal of Physical Chemistry B 111 (19), 5254-5263, 2007 | 274 | 2007 |
| Performance of dispersion-corrected density functional theory for the interactions in ionic liquids S Grimme, W Hujo, B Kirchner Physical Chemistry Chemical Physics 14 (14), 4875-4883, 2012 | 262 | 2012 |
| Ionic liquids from theoretical investigations B Kirchner Ionic liquids, 213-262, 2010 | 247 | 2010 |
| The structure of imidazolium-based ionic liquids: Insights from ion-pair interactions PA Hunt, IR Gould, B Kirchner Australian journal of chemistry 60 (1), 9-14, 2007 | 234 | 2007 |
| On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer O Hollóczki, F Malberg, T Welton, B Kirchner Physical Chemistry Chemical Physics 16 (32), 16880-16890, 2014 | 230 | 2014 |
| Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus those in a typical salt (NaCl) S Zahn, F Uhlig, J Thar, C Spickermann, B Kirchner Angewandte Chemie International Edition 47 (19), 3639-3641, 2008 | 212 | 2008 |
| The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters B Kirchner, M Reiher Journal of the American Chemical Society 124 (21), 6206-6215, 2002 | 212 | 2002 |
| The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids V Kempter, B Kirchner Journal of Molecular Structure 972 (1-3), 22-34, 2010 | 186 | 2010 |
| Cooperativity in ionic liquids S Koßmann, J Thar, B Kirchner, PA Hunt, T Welton The Journal of chemical physics 124 (17), 2006 | 178 | 2006 |
| 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 | 168 | 2012 |
| Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals S Kossmann, B Kirchner, F Neese Molecular Physics 105 (15-16), 2049-2071, 2007 | 167 | 2007 |
Oldamur HollóczkiUniversity of DebrecenBestätigte E-Mail-Adresse bei science.unideb.hu
