Prediction of acid pKa values in the solvent acetone based on COSMO-RS.
J. Comput. Chem., 2022
Heuristic control of kinetic energy in dynamic reaction coordinate calculations.
J. Comput. Chem., 2013
<i>thermocalc</i> - A poor man's approach to computational thermochemistry.
J. Comput. Chem., 2012
TmoleX - A graphical user interface for TURBOMOLE.
J. Comput. Chem., 2010