Barbara Kirchner
Barbara Kirchner
Professor of Theoretical Chemistry, University of Bonn
Подтвержден адрес электронной почты в домене - Главная страница
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
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
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
Pnicogen bonds: a new molecular linker?
S Zahn, R Frank, E Hey‐Hawkins, B Kirchner
Chemistry–A European Journal 17 (22), 6034-6038, 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
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
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
Estimating the hydrogen bond energy
K Wendler, J Thar, S Zahn, B Kirchner
The Journal of Physical Chemistry A 114 (35), 9529-9536, 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
Ionic liquids from theoretical investigations
B Kirchner
Ionic Liquids, 213-262, 2008
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
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
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
Cooperativity in ionic liquids
S Koßmann, J Thar, B Kirchner, PA Hunt, T Welton
The Journal of chemical physics 124 (17), 174506, 2006
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
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
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
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
Why are ionic liquid ions mainly associated in water? A Car–Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture
C Spickermann, J Thar, SBC Lehmann, S Zahn, J Hunger, R Buchner, ...
The Journal of chemical physics 129 (10), 104505, 2008
Theoretical bioinorganic chemistry: the electronic structure makes a difference
B Kirchner, F Wennmohs, S Ye, F Neese
Current opinion in chemical biology 11 (2), 134-141, 2007
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