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59 Publications
2015 | Journal Article | LibreCat-ID: 44980
Cooper M, Wagner A, Wondrousch D, et al. Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ Sci Technol. 2015;49 (10):6018-6028. doi:10.1021/acs.est.5b00303
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki O, Macchiagodena M, Weber H, et al. Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem. 2015;16 (15):3325-3333. doi:10.1002/cphc.201500473
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2015 | Journal Article | LibreCat-ID: 44978
Brehm M, Weber H, Thomas M, Hollóczki O, Kirchner B. Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem. 2015;16 (15):3271-3277. doi:10.1002/cphc.201500471
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2015 | Journal Article | LibreCat-ID: 44979
Thomas M, Brehm M, Kirchner B. Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys Chem Chem Phys. 2015;17:3207-3213. doi:10.1039/C4CP05272B
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2014 | Journal Article | LibreCat-ID: 44976
Stark A, Brehm M, Brüssel M, et al. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top Curr Chem. 2014;351:149-187. doi:10.1007/128_2013_485
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2014 | Journal Article | LibreCat-ID: 44975
Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J Chem Phys. 2014;141:024510. doi:10.1063/1.4887082
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J Mol Liq. 2014;192:55-58. doi:10.1016/j.molliq.2013.07.010
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2014 | Journal Article | LibreCat-ID: 44973
Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical Methods. J Mol Liq. 2014;192:71-76. doi:10.1016/j.molliq.2013.08.015
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2014 | Journal Article | LibreCat-ID: 44972
Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in an Ionic Liquid? Chem Eur J. 2014;20 (6):1622-1629. doi:10.1002/chem.201303329
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2013 | Journal Article | LibreCat-ID: 44969
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2. Z Phys Chem. 2013;227:177-203. doi:10.1524/zpch.2012.0327
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2013 | Journal Article | LibreCat-ID: 44971
Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys Chem Chem Phys. 2013;15:18424-18436. doi:10.1039/C3CP52966E
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2013 | Journal Article | LibreCat-ID: 44968
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
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2013 | Journal Article | LibreCat-ID: 44970
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
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2012 | Journal Article | LibreCat-ID: 44963
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
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2012 | Journal Article | LibreCat-ID: 44965
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
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2012 | Journal Article | LibreCat-ID: 44967
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
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2012 | Journal Article | LibreCat-ID: 44964
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
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2012 | Journal Article | LibreCat-ID: 44966
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
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2011 | Journal Article | LibreCat-ID: 44962
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
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2011 | Journal Article | LibreCat-ID: 44959
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
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