C. F. Schwenk

发表

Structure and dynamics of hydrated Ag (I): Ab initio quantum mechanical-molecular mechanical molecular dynamics simulation

B. Rode, R. Armunanto, C. F. Schwenk, 2003 .

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 .

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 quantum mechanical/molecular mechanics simulations

Hannes H. Loeffler, Bernd M. Rode, Christian F. Schwenk, 2001 .

Coordination and ligand exchange dynamics of solvated metal ions

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

Ab initio QM/MM MD simulations of the hydrated Ca2+ ion

B. Rode, C. F. Schwenk, 2004 .

Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2+

Christian F. Schwenk, B. Rode, C. F. Schwenk, 2003 .

Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations

Bernd M. Rode, Christian F. Schwenk, Anan Tongraar, 2003 .

New insights into the Jahn-Teller effect through ab initio quantum-mechanical/molecular-mechanical molecular dynamics simulations of CuII in water.

Christian F. Schwenk, B. Rode, Bernd M Rode, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influence of heteroligands on structural and dynamical properties of hydrated Cu2+: QM/MM MD simulations

Christian F. Schwenk, B. Rode, C. F. Schwenk, 2003 .

Characterization of dynamics and reactivities of solvated ions by ab initio simulations

Hung T. Tran, Thomas S. Hofer, Bernd M. Rode, 2004, J. Comput. Chem..

Classical and QM/MM molecular dynamics simulations of Co2+ in water

Christian F. Schwenk, B. Rode, R. Armunanto, 2003 .

Structure and dynamics of Co2+ in liquid ammonia: ab initio QM/MM molecular dynamics simulation

B. Randolf, B. Rode, R. Armunanto, 2004 .

Ag(I) ion in liquid ammonia

B. Randolf, B. Rode, R. Armunanto, 2004 .

Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations.

B. Rode, R. Armunanto, C. F. Schwenk, 2004, Journal of the American Chemical Society.

Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2+

Hannes H. Loeffler, Christian F. Schwenk, B. Rode, 2003 .

Structure and dynamics of metal ions in solution: QM/MM molecular dynamics simulations of Mn(2+) and V(2+).

Hannes H. Loeffler, B. Rode, C. F. Schwenk, 2003, Journal of the American Chemical Society.

The influence of the Jahn-Teller effect and of heteroligands on the reactivity of Cu2+.

B. Rode, C. F. Schwenk, 2003, Chemical communications.

Classical Versus Quantum Mechanical Simulations: The Accuracy of Computer Experiments in Solution Chemistry

Christian F. Schwenk, B. Randolf, B. Rode, 2004 .

“Structure Breaking” Effect of Hydrated Cs+

Thomas S. Hofer, Bernd M. Rode, Christian F. Schwenk, 2004 .