Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions von Azam, S. Sikander, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study von Xenides, Demetrios, Randolf, Bernhard R, Rode, Bernd M

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Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study von Pribil, Andreas B, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ in Aqueous Solution von Lutz, Oliver M. D, Hofer, Thomas S, Randolf, Bernhard R, Weiss, Alexander K. H, Rode, Bernd M

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Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study von Azam, S. Sikander, Hofer, Thomas S, Bhattacharjee, Anirban, Lim, Len Herald V, Pribil, Andreas B, Randolf, Bernhard R, Rode, Bernd M

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Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation von Moin, Syed Tarique, Lim, Len Herald V, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study von Moin, Syed Tarique, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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

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Combining a Dissociative Water Model with a Hybrid QM/MM ApproachA Simulation Strategy for the Study of Proton Transfer Reactions in Solution von Hofer, Thomas S, Hitzenberger, Manuel, Randolf, Bernhard R

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Structural and Dynamic Aspects of Hydration of HAsO4 −2: An ab initio QMCF MD Simulation von Bhattacharjee, Anirban, Pribil, Andreas B, Lim, Len Herald V, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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

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Hydration of highly charged ions von Hofer, Thomas S., Weiss, Alexander K.H., Randolf, Bernhard R., Rode, Bernd M.

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A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions von Moin, Syed Tarique, Hofer, Thomas S, Pribil, Andreas B, Randolf, Bernhard R, Rode, Bernd M

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Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes von Rode, Bernd M., Hofer, Thomas S., Randolf, Bernhard R., Schwenk, Christian F., Xenides, Demetrios, Vchirawongkwin, Viwat

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Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water von Vchirawongkwin, Viwat, Hofer, Thomas S., Randolf, Bernhard R., Rode, Bernd M.

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Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study von Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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Structure and dynamics of the Zr4+ ion in water von Messner, Christoph B, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions von Moin, Syed Tarique, Hofer, Thomas S, Pribil, Andreas B, Randolf, Bernhard R, Rode, Bernd M

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Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD von Bhattacharjee, Anirban, Pribil, Andreas B., Randolf, Bernhard R., Rode, Bernd M., Hofer, Thomas S.

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Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach von Lutz, Oliver M.D., Hofer, Thomas S., Randolf, Bernhard R., Rode, Bernd M.

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