@article{34310, author = {{Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}}, issn = {{2041-1723}}, journal = {{Nature Communications}}, keywords = {{General Physics and Astronomy, General Biochemistry, Genetics and Molecular Biology, General Chemistry}}, number = {{1}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}}}, doi = {{10.1038/ncomms9318}}, volume = {{6}}, year = {{2015}}, } @article{44976, author = {{Stark, A. and Brehm, Martin and Brüssel, M. and Lehmann, S. B. C. and Pensado, A. S. and Schöppke, M. and Kirchner, B.}}, journal = {{Top. Curr. Chem.}}, pages = {{149--187}}, title = {{{A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures}}}, doi = {{10.1007/128_2013_485}}, volume = {{351}}, year = {{2014}}, } @article{44975, author = {{Thomas, M. and Brehm, Martin and Hollóczki, O. and Kelemen, Z. and Nyulászi, L. and Pasinszki, T. and Kirchner, B.}}, journal = {{J. Chem. Phys.}}, pages = {{024510}}, title = {{{Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures}}}, doi = {{10.1063/1.4887082}}, volume = {{141}}, year = {{2014}}, } @article{44974, author = {{Giernoth, R. and Bröhl, A. and Brehm, Martin and Lingscheid, Y.}}, journal = {{J. Mol. Liq.}}, pages = {{55--58}}, title = {{{Interactions in Ionic Liquids probed by in situ NMR Spectroscopy}}}, doi = {{10.1016/j.molliq.2013.07.010}}, volume = {{192}}, year = {{2014}}, } @article{44973, author = {{Zahn, S. and Brehm, Martin and Brüssel, M. and Hollóczki, O. and Kohagen, M. and Lehmann, S. B. C. and Malberg, F. and Pensado, A. S. and Schöppke, M. and Weber, H. and Kirchner, B.}}, journal = {{J. Mol. Liq.}}, pages = {{71--76}}, title = {{{Understanding Ionic Liquids from Theoretical Methods}}}, doi = {{10.1016/j.molliq.2013.08.015}}, volume = {{192}}, year = {{2014}}, } @article{44972, author = {{Thomas, M. and Brehm, Martin and Hollóczki, O. and Kirchner, B.}}, journal = {{Chem. Eur. J}}, pages = {{1622--1629}}, title = {{{How Can a Carbene be Active in an Ionic Liquid?}}}, doi = {{10.1002/chem.201303329}}, volume = {{20 (6)}}, year = {{2014}}, } @article{45767, author = {{Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}}, journal = {{Phys. Rev. E}}, title = {{{Sign problem of the fermionic shadow wave function}}}, volume = {{90}}, year = {{2014}}, } @article{45768, author = {{Richters, Dorothee }}, journal = {{J. Chem. Phys.}}, title = {{{Self-consistent field theory based molecular dynamics with linear system-size scaling}}}, volume = {{140}}, year = {{2014}}, } @article{44969, author = {{Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}}, journal = {{Z. Phys. Chem.}}, pages = {{177--203}}, title = {{{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}}}, doi = {{10.1524/zpch.2012.0327}}, volume = {{227}}, year = {{2013}}, } @article{44971, author = {{Malberg, F. and Brehm, Martin and Hollóczki, O. and Pensado, A. S. and Kirchner, B.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{18424--18436}}, title = {{{Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate}}}, doi = {{10.1039/C3CP52966E}}, volume = {{15}}, year = {{2013}}, } @article{44968, author = {{Hollóczki, O. and Firaha, D. S. and Friedrich, J. and Brehm, Martin and Cybik, R. and Wild, M. and Stark, A. and Kirchner, B.}}, journal = {{J. Phys. Chem. B}}, pages = {{5898--5907}}, title = {{{Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?}}}, doi = {{10.1021/jp4004399}}, volume = {{117 (19)}}, year = {{2013}}, } @article{44970, author = {{Thomas, M. and Brehm, Martin and Fligg, R. and Vöhringer, P. and Kirchner, B.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{6608--6622}}, title = {{{Computing Vibrational Spectra from ab initio Molecular Dynamics}}}, doi = {{10.1039/C3CP44302G}}, volume = {{15}}, year = {{2013}}, } @article{45769, author = {{Kühne, Thomas D. and Khaliullin, Rustam Z.}}, journal = {{Nature Commun.}}, title = {{{Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}}}, volume = {{4}}, year = {{2013}}, } @article{44963, author = {{Pensado, A. S. and Brehm, Martin and Thar, J. and Seitsonen, A. P. and Kirchner, B.}}, journal = {{ChemPhysChem}}, pages = {{1845--1853}}, title = {{{Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate}}}, doi = {{10.1002/cphc.201100917}}, volume = {{13 (7)}}, year = {{2012}}, } @article{44965, author = {{Wendler, K. and Brehm, Martin and Malberg, F. and Kirchner, B. and Site, L. Delle}}, journal = {{J. Chem. Theory Comput.}}, pages = {{1570--1579}}, title = {{{Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra}}}, doi = {{10.1021/ct300152t}}, volume = {{8 (5)}}, year = {{2012}}, } @article{44967, author = {{Brüssel, M. and Perlt, E. and von Domaros, M. and Brehm, Martin and Kirchner, B.}}, journal = {{J. Chem. Phys.}}, pages = {{164107}}, title = {{{A One-Parameter Quantum Cluster Equilibrium Approach}}}, doi = {{10.1063/1.4759154}}, volume = {{137}}, year = {{2012}}, } @article{44964, author = {{Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{5030--5044}}, title = {{{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}}}, doi = {{10.1039/C2CP23983C}}, volume = {{14}}, year = {{2012}}, } @article{44966, author = {{Brüssel, M. and Brehm, Martin and Pensado, A. S. and Malberg, F. and Ramzan, M. and Stark, A. and Kirchner, B.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{13204--13215}}, title = {{{On the Ideality of Binary Mixtures of Ionic Liquids}}}, doi = {{10.1039/C2CP41926B}}, volume = {{14}}, year = {{2012}}, } @article{44962, author = {{Kohagen, M. and Brehm, Martin and Lingscheid, Y. and Giernoth, R. and Sangoro, J. and Kremer, F. and Naumov, S. and Iacob, C. and Kärger, J. and Valiullin, R. and Kirchner, B.}}, journal = {{J. Phys. Chem. B}}, pages = {{15280--15288}}, title = {{{How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide}}}, doi = {{10.1021/jp206974h}}, volume = {{115 (51)}}, year = {{2011}}, } @article{44959, author = {{Kohagen, M. and Brehm, Martin and Thar, J. and Zhao, W. and Müller-Plathe, F. and Kirchner, B.}}, journal = {{J. Phys. Chem. B}}, pages = {{693--702}}, title = {{{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}}}, doi = {{10.1021/jp109612k}}, volume = {{115 (4)}}, year = {{2011}}, }