Parallel Algorithms Research Lab, IT4Innovations
 

Publications

2023

  • Plasma Source Sci. Technol. 32 (2023) 015007, S. Paláček, M. Beseda, R. Kalus, M. Benhenni, F.X. Gadéa, T. Leininger, M. Yousfi, Modeling of the N2+ ion in cold helium plasma II: transport properties of N2+ in helium.
  • ChemPhysChem (accepted), R. Ćosić, A. Vítek, M. Ćosićová, R. Kalus, Size Evolution of Photoabsorption Spectra of Small Hen+ Clusters: A Computational Study.

2022

  • Phys. Chem. Chem. Phys. 24 (2022) 6915, A. Vítek, R. Kalus, Thermodynamics of small mercury clusters and the role of electronically excited states: a case study on Hg13.
  • Comp. Theor. Chem. 1215 (2022) 113809, M. Beseda, S. Paláček, F.X. Gadéa, T. Leininger, R. Kalus, M. Benhenni, M. Yousfi, Ab initio approaches for N2+ and N2+/He ions towards modeling of the N2+ ion in cold helium plasma.
  • Plasma Source Sci. Technol. 31 (2022) 105004, S. Paláček, M. Beseda, R. Kalus, M. Benhenni, F.X. Gadéa, T. Leininger, M. Yousfi, Modeling of the N2+ ion in cold helium plasma: dynamics of N2+/He collisions and cross-sections.

2021

  • J. Comput. Chem 42 (2021) 492, M. Mrovec, J. A. Berger, A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules.
  • Chem. Phys. 549 (2021) 111261, M. Ončák, R. Ćosić, R. Kalus, Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study.
  • Theor. Chem. Accounts 140 (2021) 54, A. Vítek, M. Šarmanová, R. Kalus, Isothermal‑isobaric thermodynamics of small HgN clusters. A case study on Hg8.

2020

  • J. Phys. Chem. A 124 (2020) 4036, A. Vítek, D. J. Arismendi-Arrieta, M. Šarmanová, R. Kalus, R. Prosmiti, Finite systems under pressure: Assessing volume definition models from parallel-tempering Monte Carlo simulations.
  • Plasma Sources Sci. Technol. 29 (2020) 025004, C. Van de Steen, M. Benhenni, R. Kalus, R. Ćosić, F. X. Gadéa, M. Yousfi, Relaxation of electronic excitations in Kr2+ ions in cold krypton plasma.

2019

  • RCS Advances 9 (2019) 37258, M. Šarmanová, A. Vítek, R. Ćosić, R. Kalus, Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg8.
  • Plasma Sources Sci. Technol. 28 (2019) 095008, C. Van de Steen, M. Benhenni, R. Kalus, R. Ćosić, F. X. Gadéa, M. Yousfi, Mobility and dissociation of electronically excited Kr2+ ions in cold krypton plasma.
  • Plasma Sources Sci. Technol. 28 (2019) 035007, C. Van de Steen, M. Benhenni, R. Kalus, R. Ćosić, S. Illésová, F. X. Gadéa, M. Yousfi, Cross-sections, transport coefficients and dissociation rate constants for Kr2+ molecular ion interacting with Kr.
  • Comp. Theor. Chem. 1153 (2019) 54, R. Kalus, I. Janeček, F. X. Gadéa, Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, postionization fragmentation, and collisions.
  • Phys. Chem. Chem. Phys. 21 (2019) 7029, C. Van de Steen, M. Benhenni, R. Kalus, R. Ćosić, S. Illésová, F. X. Gadéa, M. Yousfi, Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with Xe.

2018

  • Chem. Phys. Letters 700 (2018) 96,  R. Ćosić, F. Karlický, R. Kalus, Photoabsorption spectra of small HeN+ clusters (N = 3,4,10). A quantum Monte Carlo modeling.
  • Plasma Sources Sci. Technol. 27 (2018) 065005, C. Van de Steen, M. Benhenni, R. Kalus, B. Lepetit, F. X. Gadéa, M. Yousfi, Quantum and semi-classical collision crosssections and transport data for a Kr+/Kr system.
  • Phys. Chem. Chem. Phys. 20 (2018) 28871, R. Ćosić, A. Vítek, R. Kalus, Photoabsorption spectra of small mercury clusters: a computational study.
  • J. Phys. B 51 (2018) 185204, C. Van de Steen, M. Benhenni, R. Kalus, B. Lepetit, F. X. Gadéa, M. Yousfi, Calculations with experimental validations of cross-sections and transport coefficients of Xe+ colliding with Xe.

2017

  • 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 19 (2017) 25423,  I. Janeček, M. Stachoň, F. X. Gadéa, R. Kalus, Fragmentation of KrN+ clusters after electron impact ionization. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation.
  • Appl Math (2017), M. Mrovec, Low-rank tensor representation of Slater-type and Hydrogen-like orbitals.

2016

2015

      • 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.

2014

      • 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.

2013

      • 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.

2012

      • 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.

2011 

      • 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. 

2010

previous publications can be found  here

 
 
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