Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90.
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140.
LibreCat
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 45769
Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.
LibreCat
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI