Stanislav Simko

Stanislav Simko
David de Wiedgebouw
Room 4th floor study area

In our work, we develop adaptive QM/MM techniques that allow diffusion of molecules between the QM and MM region. This computational method will be especially useful for studying processes with presence of liquid water.


Louwen, J N; Simko, S; Stanciakova, K; Bulo, R E; Weckhuysen, B M; Vogt, E T C

Role of Rare Earth Ions in the Prevention of Dealumination of Zeolite y for Fluid Cracking Catalysts Journal Article

Journal of Physical Chemistry C, 124 (8), pp. 4626-4636, 2020.

Links | BibTeX

Jiang, T; Simko, S; Bulo, R E

Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models Journal Article

Journal of Chemical Theory and Computation, 14 (8), pp. 3943-3954, 2018.

Links | BibTeX