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Group by: Date | Item Type Number of items: 4. 2018Martinek, T. and Duboué-Dijon, E. and Timr, S. and Mason, Ph. E. and Baxová, K. and Fischer, H. E. and Schmidt, B. and Pluharova, E. and Jungwirth, P. (2018) Calcium Ions in Aqueous Solutions: Accurate Force Field Description Aided by Ab Initio Molecular Dynamics and Neutron Scattering. J. Chem. Phys., 148 (22). p. 222813. 2014Pluharova, E. and Baer, M. and Mundy, Ch. and Schmidt, B. and Jungwirth, P. (2014) Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. J. Phys. Chem. Lett., 5 (13). pp. 2235-2240. 2013Pluharova, E. and Marsalek, O. and Schmidt, B. and Jungwirth, P. (2013) Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water. J. Phys. Chem. Lett., 4 (23). pp. 4177-4181. 2012Pluharova, E. and Marsalek, O. and Schmidt, B. and Jungwirth, P. (2012) Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations. J. Chem. Phys., 137 (18). p. 185101. |
