Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. - Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2005)

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. - M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study. - Andreas B. Pribil; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2008)

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. - Syed Sikander Azam; Len Herald V. Lim; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics. - Len Herald V. Lim; Andreas B. Pribil; Andreas E. Ellmerer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. - Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2011)