Publications of C. Krekeler

Dommert, F.; Schmidt, J.; Krekeler, C.; Zhao, Y. Y.; Berger, R.; Delle Site, L.; Holm, C.: Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties. Journal of Molecular Liquids 152 (1-3), pp. 2 - 8 (2010)

Krekeler, C.; Dommert, F.; Schmidt, J.; Zhao, Y. Y.; Holm, C.; Berger, R.; Delle Site, L.: Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Physical Chemistry Chemical Physics 12 (8), pp. 1817 - 1821 (2010)

Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y. Y.; Berger, R.; Delle Site, L.; Holm, C.: Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride. Journal of Physical Chemistry B 114 (18), pp. 6150 - 6155 (2010)

Dommert, F.; Schmidt, J.; Qiao, B. F.; Zhao, Y. Y.; Krekeler, C.; Delle Site, L.; Berger, R.; Holm, C.: A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations. Journal of Chemical Physics 129 (22), 224501 (2008)

Krekeler, C.; Delle Site, L.: Lone pair versus bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions. Journal of Chemical Physics 128 (13), 134515 (2008)

Krekeler, C.; Schmidt, J.; Zhao, Y. Y.; Qiao, B. F.; Berger, R.; Holm, C.; Delle Site, L.: Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. Journal of Chemical Physics 129 (17), 174503 (2008)

Qiao, B.; Krekeler, C.; Berger, R.; Delle Site, L.; Holm, C.: Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study. Journal of Physical Chemistry B 112 (6), pp. 1743 - 1751 (2008)

Krekeler, C.; Delle Site, L.: Solvation of positive ions in water: the dominant role of water-water interaction. Journal of Physics: Condensed Matter 19 (19), 192101 (2007)

Krekeler, C.; Hess, B.; Delle Site, L.: Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-). The Journal of Chemical Physics 125 (5), 054305 (2006)

Krekeler, C.: First principle study of Ions in water Ionic Liquids. Dissertation, Johannes Gutenberg Universität, Mainz (2008)