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Barbara Kirchner
Barbara Kirchner
Professor of Theoretical Chemistry, University of Bonn
Verified email at thch.uni-bonn.de - Homepage
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Cited by
Cited by
Year
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
8552011
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
4972006
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
4522006
Pnicogen bonds: a new molecular linker?
S Zahn, R Frank, E Hey‐Hawkins, B Kirchner
Chemistry–A European Journal 17 (22), 6034-6038, 2011
3962011
Computing vibrational spectra from ab initio molecular dynamics
M Thomas, M Brehm, R Fligg, P V÷hringer, B Kirchner
Physical Chemistry Chemical Physics 15 (18), 6608-6622, 2013
3882013
Estimating the hydrogen bond energy
K Wendler, J Thar, S Zahn, B Kirchner
The Journal of Physical Chemistry A 114 (35), 9529-9536, 2010
2982010
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
2982009
Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X‐ray Photoelectroná…
T Cremer, C Kolbeck, KRJ Lovelock, N Paape, R W÷lfel, PS Schulz, ...
Chemistry–A European Journal 16 (30), 9018-9033, 2010
2942010
Ionic liquids from theoretical investigations
B Kirchner
Ionic liquids, 213-262, 2008
2502008
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
2492007
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
2262012
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
2102007
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
1912008
On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer
O Hollˇczki, F Malberg, T Welton, B Kirchner
Physical Chemistry Chemical Physics 16 (32), 16880-16890, 2014
1902014
TRAVIS—A free analyzer for trajectories from molecular simulation
M Brehm, M Thomas, S Gehrke, B Kirchner
The Journal of chemical physics 152 (16), 164105, 2020
1822020
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
1762002
Cooperativity in ionic liquids
S Ko▀mann, J Thar, B Kirchner, PA Hunt, T Welton
The Journal of chemical physics 124 (17), 174506, 2006
1652006
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
1612010
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-3á…
M Brehm, H Weber, AS Pensado, A Stark, B Kirchner
Physical Chemistry Chemical Physics 14 (15), 5030-5044, 2012
1502012
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
1432007
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