Publications of S. Kashefolgheta

Kashefolgheta, S.; Vila Verde, A.: Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions. Physical Chemistry Chemical Physics 19 (31), pp. 20593 - 20607 (2017)

Satarifard, V.; Kashefolgheta, S.; Verde, A. V.; Grafmüller, A.: Is the solution activity derivative sufficient to parametrize ion–ion interactions? Ions for tip5p water. Journal of Chemical Theory and Computation 13 (5), pp. 2112 - 2122 (2017)

Derakhshani-Molayousefi, M.; Kashefolgheta, S.; Eilers, J. E.; Lu, Y.: Computational replication of the primary isotope dependence of secondary kinetic isotope effects in solution hydride transfer reactions: supporting the isotopically different tunneling ready state conformations. The Journal of Physical Chemistry A 120 (25), pp. 4277 - 4284 (2016)

Mousavi, M. P. S.; Kashef Ol Gheta, S.; Stein, A.; Bühlmann, P.: Electrochemical stability of quaternary ammonium cations: an experimental and computational study. Journal of the Electrochemical Society 163 (2), pp. H74 - H80 (2016)

Mousavi, M. P. S.; Wilson, B. E.; Kashefolgheta, S.; Anderson, E.; He, S.; Bühlmann, P.; Stein, A.: Ionic liquids as electrolytes for electrochemical double-layer capacitors: structures that optimize specific energy. ACS Applied Materials and Interfaces 8 (5), pp. 3396 - 3406 (2016)

Kashef Ol Gheta, S.; Vila Verde, A.: Excess sodium dramatically alters binding preference between oxoanions and cationic amino acids. In European Biophysics Journal with Biophysics Letters, 46 (Suppl. 1), P-402, p. S219 - S219. 19th IUPAB Congress / 11th EBSA Congress Location: British Biophys Soc, Edinburgh, Scotland, July 16, 2017 - July 20, 2017. Springer, Berlin (2017)

Kashef Ol Gheta, S.: Developing ion parameters and investigating ion specific effects in biological systems. Dissertation, 93 pp., Freie Universität Berlin, Berlin (2017)