Computer Simulations and Simulation Experiments

RODE, B. et.al. (2012): Simulation of Electronic Excitation in the Liquid State by Quantum Mechanical Charge Field Molecular Dynamics.
Chem. Phys. Lett. 2012, 521, pp. 74-77. DOI:10.1016/j.cplett.2011.11.066
RODE, B. et.al.: Gold(I) and Mercury(II)-Isoelectronic Ions with Strongly Different Chemistry: Ab Initio QMCF Molecular Dynamics Simulations of Their Hydration Structure.
In: Journal of Physical Chemistry, B 2011, 115 (19), pp. 5993-5998
RODE, B. et.al.: Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics
In: Journal of Computational Chemistry, 31/6, 2010, pp. 1195-1200
RODE, B. et.al.: Revisiting the Hydration of Pb(II): A QMCF MD Approach
In: Journal of Physical Chemistry, B 2009, pp. 13007-13013

RODE, B. et.al.: Hg(II) Hydration - An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), 21.-25.08.2009, Innsbruck, Austria. Eigenverlag (Posterpräsentation)
RODE, B. et.al.: Study of a Cd2+ ion in aqueous solution by an ab initio QMCF MD simulation

In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), 21.-25.08.2009, Innsbruck, Austria. Eigenverlag (Posterpräsentation)
RODE, B. et.al. (2009): How different are Co2+ and Ni2+ in Water? An ab initio QMCF MD study.

31st International Conference on Solution Chemistry (ICSC), 21. bis 25.08.2009, Innsbruck, Austria (Poster)
RODE, B. et.al. (2009): Coordination, Structure and Dynamics of Li+ in Water: An ab initio QMCF/MD study.

31st International Conference on Solution Chemistry (ICSC), 21. bis 25.08.2009, Innsbruck, Austria (Poster)