Bernhard R. Randolf

发表

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Syed Tarique Moin, Bernhard R. Randolf, 2011, J. Comput. Chem..

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, 2005, J. Comput. Chem..

Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Bernhard R. Randolf, Bernd M. Rode, Len Herald V. Lim, 2009, J. Comput. Chem..

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2008, J. Comput. Chem..

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2009, J. Comput. Chem..

Coordination and ligand exchange dynamics of solvated metal ions

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .

Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .