Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?”10.1021/jp4004399__J. Phys. Chem. B, vol. 117 (19), 2013, pp. 5898–907, doi:10.1021/jp4004399.
LibreCat: /record/44968
DOI: 10.1021/jp4004399

Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.”10.1039/C3CP44302G__Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 6608–22, doi:10.1039/C3CP44302G.
LibreCat: /record/44970
DOI: 10.1039/C3CP44302G

Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun., vol. 4, 1450, 2013.
LibreCat: /record/45769

Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.”10.1002/cphc.201100917__ChemPhysChem, vol. 13 (7), 2012, pp. 1845–53, doi:10.1002/cphc.201100917.
LibreCat: /record/44963
DOI: 10.1002/cphc.201100917

Wendler, K., et al. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.”10.1021/ct300152t__J. Chem. Theory Comput., vol. 8 (5), 2012, pp. 1570–79, doi:10.1021/ct300152t.
LibreCat: /record/44965
DOI: 10.1021/ct300152t

Brüssel, M., et al. “A One-Parameter Quantum Cluster Equilibrium Approach.”10.1063/1.4759154__J. Chem. Phys., vol. 137, 2012, p. 164107, doi:10.1063/1.4759154.
LibreCat: /record/44967
DOI: 10.1063/1.4759154

Brehm, Martin, et al. “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.”10.1039/C2CP23983C__Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 5030–44, doi:10.1039/C2CP23983C.
LibreCat: /record/44964
DOI: 10.1039/C2CP23983C

Brüssel, M., et al. “On the Ideality of Binary Mixtures of Ionic Liquids.”10.1039/C2CP41926B__Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 13204–15, doi:10.1039/C2CP41926B.
LibreCat: /record/44966
DOI: 10.1039/C2CP41926B

Kohagen, M., 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.”10.1021/jp206974h__J. Phys. Chem. B, vol. 115 (51), 2011, pp. 15280–88, doi:10.1021/jp206974h.
LibreCat: /record/44962
DOI: 10.1021/jp206974h

Kohagen, M., et al. “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.”10.1021/jp109612k__J. Phys. Chem. B, vol. 115 (4), 2011, pp. 693–702, doi:10.1021/jp109612k.
LibreCat: /record/44959
DOI: 10.1021/jp109612k

di Dio, P. J., et al. “Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs).”10.1021/ct2003385__J. Chem. Theory Comput., vol. 7 (10), 2011, pp. 3035–39, doi:10.1021/ct2003385.
LibreCat: /record/44961
DOI: 10.1021/ct2003385

Brüssel, M., et al. “Ab Initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids.”10.1039/C1CP21550G__Phys. Chem. Chem. Phys., vol. 13, 2011, pp. 13617–20, doi:10.1039/C1CP21550G.
LibreCat: /record/44960
DOI: 10.1039/C1CP21550G

Brehm, Martin, and B. Kirchner. “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories.”10.1021/ci200217w__J. Chem. Inf. Model., vol. 51 (8), 2011, pp. 2007–23, doi:10.1021/ci200217w.
LibreCat: /record/44958
DOI: 10.1021/ci200217w

Thar, J., et al. “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids.”10.1021/jp908110j__J. Phys. Chem. B, vol. 113 (46), 2009, pp. 15129–32, doi:10.1021/jp908110j.
LibreCat: /record/44957
DOI: 10.1021/jp908110j