Research programme 3, IT4Innovations


  • PCCP 19 (2017) 2778,  I. Janeček, P. Naar, M. Stachoň, F. X. Gadéa, R. Kalus, Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment.



      • PCCP 17 (2015) 32413, M. Stachoň, A. Vítek, R. Kalus, Photodissociation of medium-sized argon cluster cations in the visible region.
      • PCCP 17 (2015) 10532, A. Vítek, R. Kalus, Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118.
      • PCCP 17 (2015) 8792, A. Vítek, D. J. Arismendi-Arrieta, R. Rodríguez-Cantano, R. Prosmiti, P. Villarreal, R. Kalus, G. Delgado-Barrio, Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: High-pressure transitions.


      • Comp. Phys. Comm. 185 (2014) 1595, A. Vítek, R. Kalus, Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters.
      • Phys. Rev. E 88 (2014) 063102, A. Chicheportiche, B. Lepetit, F. X. Gadea, M. Benhenni, M. Yousfi, and R. Kalus, Ab initio transport coefficients of Ar+ ions in Ar for cold plasma jet modeling.
      • J. Chem. Phys. 141 (2014) 134302, A. Chicheportiche, M. Stachon, M. Benhenni, F. X. Gadea, R. Kalus, and M. Yousfi, First principles transport coefficients and reaction rates of Ar2+ ions in argon for cold plasma jet modeling.


      • 5th IEEE International Conference on Intelligent Networking and Collaborative Systems, INCoS 2013 art. no. 6630396, A. Vítek, M. Stachoň, P. Krömer, V. Snášel, Towards the modeling of atomic and molecular clusters energy by support vector regression.
      • J. Chem. Phys. 139 (2013) art. no. 204310, R. Kalus, F. Karlický, B. Lepetit, I. Paidarová, F. X. Gadéa, Photoabsorption spectrum of helium trimer cation - theoretical modeling.
      • Phys. Rev. E 88 (2013) art. no. 043104, A. Chicheportiche, M. Benhenni, M. Yousfi, B. Lepetit, R. Kalus, F. X. Gadéa, Ion collision cross-sections and transport coefficients extended to intermediate energies and reduced electric fields for He2+ ions colliding with He.
      • J. Chem. Phys. 138 (2013) art. no. 044303, I. Janeček, T. Janča, P. Naar, R. Kalus, F. X. Gadéa, Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay; dissociative ionization ofe heavy rare-gas tetramers revisited.


      • J. Chem. Phys. 137 (2012) art. no. 234308, R. Kalus, M. Stachoň, F. X. Gadéa, On the competition between linear and perpendicular isomers in photodynamics of cationic argon trimers.
      • PCCP 14 (2012) p. 15509, A. Vítek, A. Ofiala, R. Kalus, Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15-CH4.
      • EPL 98 (2012) art. no. 33001, I. Janeček, T. Janča, P. Naar, F. Renard, R. Kalus, F. X. Gadéa, Multiscale non-adiabatic dynamics with radiative decay, case study on the post-ionization fragmentation of rare-gas tetramers.


      • J. Chem. Phys. 134 (2011) art. no. 224310, P. Svrčková, A. Vítek, F. Karlický, I. Paidarová, R. Kalus, Theoretical modeling of ionization energies of argon clusters: nuclear delocalization effects.
      • J. Chem. Phys. 134 (2011) art. no. 084305, F. Karlický, B. Lepetit, R. Kalus, F. X. Gadéa, Vibrational spectrum of Ar3+ and relative importance of linear and perpendicular isomers in its photodissociation. 


previous publications can be found  here