Hollóczki O, Firaha DS, Friedrich J, et al. Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J Phys Chem B. 2013;117 (19):5898-5907. doi:10.1021/jp4004399
LibreCat: /record/44968
DOI: 10.1021/jp4004399

Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B. Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys Chem Chem Phys. 2013;15:6608-6622. doi:10.1039/C3CP44302G
LibreCat: /record/44970
DOI: 10.1039/C3CP44302G

Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.
LibreCat: /record/45769

Pensado AS, Brehm M, Thar J, Seitsonen AP, Kirchner B. Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem. 2012;13 (7):1845-1853. doi:10.1002/cphc.201100917
LibreCat: /record/44963
DOI: 10.1002/cphc.201100917

Wendler K, Brehm M, Malberg F, Kirchner B, Site LD. Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J Chem Theory Comput. 2012;8 (5):1570-1579. doi:10.1021/ct300152t
LibreCat: /record/44965
DOI: 10.1021/ct300152t

Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum Cluster Equilibrium Approach. J Chem Phys. 2012;137:164107. doi:10.1063/1.4759154
LibreCat: /record/44967
DOI: 10.1063/1.4759154

Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. Phys Chem Chem Phys. 2012;14:5030-5044. doi:10.1039/C2CP23983C
LibreCat: /record/44964
DOI: 10.1039/C2CP23983C

Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of Ionic Liquids. Phys Chem Chem Phys. 2012;14:13204-13215. doi:10.1039/C2CP41926B
LibreCat: /record/44966
DOI: 10.1039/C2CP41926B

Kohagen M, Brehm M, Lingscheid Y, et al. How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide. J Phys Chem B. 2011;115 (51):15280-15288. doi:10.1021/jp206974h
LibreCat: /record/44962
DOI: 10.1021/jp206974h

Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. 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. J Phys Chem B. 2011;115 (4):693-702. doi:10.1021/jp109612k
LibreCat: /record/44959
DOI: 10.1021/jp109612k

di Dio PJ, Brehm M, Kirchner B. Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs). J Chem Theory Comput. 2011;7 (10):3035-3039. doi:10.1021/ct2003385
LibreCat: /record/44961
DOI: 10.1021/ct2003385

Brüssel M, Brehm M, Voigt T, Kirchner B. Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys Chem Chem Phys. 2011;13:13617-13620. doi:10.1039/C1CP21550G
LibreCat: /record/44960
DOI: 10.1039/C1CP21550G

Brehm M, Kirchner B. TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J Chem Inf Model. 2011;51 (8):2007-2023. doi:10.1021/ci200217w
LibreCat: /record/44958
DOI: 10.1021/ci200217w

Thar J, Brehm M, Seitsonen AP, Kirchner B. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J Phys Chem B. 2009;113 (46):15129-15132. doi:10.1021/jp908110j
LibreCat: /record/44957
DOI: 10.1021/jp908110j