Stanislav Simko
Room - David de Wied, 4th floor study area
S.Simko@uu.nl
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.
Publications
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
In: Journal of Physical Chemistry C, vol. 124, no. 8, pp. 4626-4636, 2020.
@article{Louwen20204626,
title = {Role of Rare Earth Ions in the Prevention of Dealumination of Zeolite y for Fluid Cracking Catalysts},
author = {J N Louwen and S Simko and K Stanciakova and R E Bulo and B M Weckhuysen and E T C Vogt},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85080030959&doi=10.1021%2facs.jpcc.9b11956&partnerID=40&md5=c2ab3f8d6a457e81101217b412433ecb},
year = {2020},
date = {2020-01-01},
journal = {Journal of Physical Chemistry C},
volume = {124},
number = {8},
pages = {4626-4636},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Jiang, T; Simko, S; Bulo, R E
Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models Journal Article
In: Journal of Chemical Theory and Computation, vol. 14, no. 8, pp. 3943-3954, 2018.
@article{Jiang20183943,
title = {Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models},
author = {T Jiang and S Simko and R E Bulo},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85048228516&doi=10.1021%2facs.jctc.7b01218&partnerID=40&md5=f9a6876e3644e7c6e9e27f798e5183d5},
doi = {10.1021/acs.jctc.7b01218},
year = {2018},
date = {2018-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {14},
number = {8},
pages = {3943-3954},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
