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Group leader
Research fellow
Graduate students
Ing. Petr Touš | Ab initio crystal structure prediction and cocrystal screening for molecular materials
Ing. Jan Ludík | Ab initio investigation of polymorphism of molecular crystals
Ing. Veronika Šritterová | In silico treatment of moleuclar flexibility in crystal structure prediction
Ing. Jáchym Pavliš | Alternative parametrization techniques for SAFT-type equations of state
M.Sc. Reynaldo Geronia | Accurate modeling of non-covalent interactions of bulky conjugated molecules from fast ab initio calculations
M.Sc. Zaheer Abbas | Towards first-principles Monte Carlo simulations of vapor - liquid equilibria
Master students
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Bachelor students
Jiří Hrubant | First-principles models of sigma-bonded molecular crystals
Tomáš Mráz | In silico assessment of salts and cocrystal formation of pharmaceutical materials
Jan Sýkora | Crystal structure predictions of sulfonamide based active pharmaceutical ingredients
Alumni
Ing. Veronika Kostková | TU Liberec
Bc. Vladislav Aulich | UCT Prague
Ing. Lucie Draslarová | BOSCH
Bc. Lukáš Jiřiště | n/a
Dr. Daniel Himr | Brno University of Technology
Bc. Matěj Pur | Hospodářské noviny
Part of the group as of October 2025
Junior Star Team as of January 2023
Group as of June 2022
Group as of May 2021
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