Effect of Metal Ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and Water Coordination on the Structure of Glycine and Zwitterionic Glycine von Remko, Milan, Rode, Bernd Michael

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How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article) von Rode, Bernd M., Hofer, Thomas S.

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Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation von Kritayakornupong, Chinapong, Plankensteiner, Kristof, 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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Ab initio QM/MM MD simulations of the hydrated Ca2+ ion von Schwenk, C. F., Rode, B. M.

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Characterization of dynamics and reactivities of solvated ions by ab initio simulations von Hofer, Thomas S., Tran, Hung T., Schwenk, Christian F., Rode, Bernd M.

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The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach von Hofer, Thomas S, Rode, Bernd M

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Structure and Dynamics of the Cd2+ Ion in Aqueous Solution:  Ab Initio QM/MM Molecular Dynamics Simulation von Kritayakornupong, Chinapong, Plankensteiner, Kristof, Rode, Bernd M

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Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations von Inada, Yasuhiro, Loeffler, Hannes H, Rode, Bernd M

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The hydration structure of the lithium ion von Loeffler, Hannes H., Rode, Bernd M.

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The possible role of Cu(II) for the origin of life von Rode, Bernd Michael, Suwannachot, Yuttana

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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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Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2 von Schwenk, Christian F., Rode, Bernd M.

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Influence of heteroligands on structural and dynamical properties of hydrated Cu2+: QM/MM MD simulations von SCHWENK, Christian F, RODE, Bernd M

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Influence of Electron Correlation Effects on the Solvation of Cu2 von Schwenk, Christian F, Rode, Bernd M

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An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution von Fatmi, M Qaiser, Hofer, Thomas S, Randolf, Bernhard R, Rode, Bernd M

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Molecular dynamic simulations of a liquid formamide and N,N-dimethylformamide with new quantum mechanical potential von Puhovski, Y.P., Safonova, L.P., Rode, B.M.

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Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study von Xenides, D., Randolf, B.R., Rode, B.M.

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Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory... von Schwenk, Christian F., Loeffler, Hannes H., Rode, Bernd M.

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Alumina catalyzed reactions of amino acids von BUJDAK, J, RODE, B. M

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