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
Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 44976
A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 44975
Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures
M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 44974
Interactions in Ionic Liquids probed by in situ NMR Spectroscopy
R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 44973
Understanding Ionic Liquids from Theoretical Methods
S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S.B.C. Lehmann, F. Malberg, A.S. Pensado, M. Schöppke, H. Weber, B. Kirchner, J. Mol. Liq. 192 (2014) 71–76.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 44972
How Can a Carbene be Active in an Ionic Liquid?
M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014) 1622–1629.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 45767
Sign problem of the fermionic shadow wave function
F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
LibreCat
 

2014 | Journal Article | LibreCat-ID: 45768
Self-consistent field theory based molecular dynamics with linear system-size scaling
D. Richters, J. Chem. Phys. 140 (2014).
LibreCat
 

2013 | Journal Article | LibreCat-ID: 44969
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
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Z. Phys. Chem. 227 (2013) 177–203.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 44971
Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate
F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 18424–18436.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 44968
Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?
O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 44970
Computing Vibrational Spectra from ab initio Molecular Dynamics
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 6608–6622.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 45769
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
LibreCat
 

2012 | Journal Article | LibreCat-ID: 44963
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate
A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem 13 (7) (2012) 1845–1853.
LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 44965
Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory Comput. 8 (5) (2012) 1570–1579.
LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 44967
A One-Parameter Quantum Cluster Equilibrium Approach
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys. 137 (2012) 164107.
LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 44964
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
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.
LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 44966
On the Ideality of Binary Mixtures of Ionic Liquids
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
LibreCat | DOI
 

2011 | Journal Article | LibreCat-ID: 44962
How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
LibreCat | DOI
 

2011 | Journal Article | LibreCat-ID: 44959
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
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.
LibreCat | DOI
 

Filters and Search Terms

department=613

Search

Filter Publications

Display / Sort

Export / Embed