František Karlický

Email: frantisek.karlicky@upol.cz
Location:
17. listopadu 12, Olomouc, Czech Republic
Office: 3.008
Phone: (+420) 58 563 4767
Fax: (+420)  585 634 761


Research Activites:
Quantum chemical calculations: transition metal complexes, carbon nanostructures, interactions in atomic clusters. Quantum Monte Carlo simulations. Rovibrational spectroscopy of small molecules.

Professional:
1999 – 2004 M.Sc.: study at the University of Ostrava, specialization: Mathematics and Physics
2004 – 2009 Ph.D.:  study at the Institute of Physical Chemistry, Prague Institute of Chemical Technology (specialization: Physical Chemistry, Ph.D. 

 

Show publications

Publications

2011

  • [DOI] F. Karlicky and M. Otyepka, “First Step in the Reaction of Zerovalent Iron with Water,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 9, pp. 2876-2885, 2011.
    [Bibtex]
    @article ISI:000294790400024,
    Author = Karlicky, Frantisek and Otyepka, Michal,
    Title = First Step in the Reaction of Zerovalent Iron with Water,
    Journal = JOURNAL OF CHEMICAL THEORY AND COMPUTATION,
    Year = 2011,
    Volume = 7,
    Number = 9,
    Pages = 2876-2885,
    Month = SEP,
    Abstract = Here we present a comprehensive quantum chemical study. Of the simplest
       model system for the reactions of nanoscale zerovalent iron, i.e, the
       gas phase reaction of an iron atom with water, to identify a theoretical
       method that provides reasonably accurate geometries and thermochemical
       data for selected iron compounds along the reaction path (Fe, FeO,
       HFeOH, Fe(OH)(2)). The energies of selected stationary points on the
       ground electronic potential energy surface were systematically studied
       using HF and post-HF methods (MP2, MP3, MP4, CCSD, CCSD(T), CASSCF,
       MRCI) and selected DFT functionals (B3LYP, B97-I, BPW91, M06, M06-HF,
       M06-L, M06-2X and MPW1K) using various basis sets up to the complete
       basis set Scalar relativistic effects were modeled using the
       Douglas-Kroll-Hess Hamiltonian to the fourth Order, and the effects of
       valence plus outer core electronic correlation were also evaluated The
       calculations showed that (i) dynamic electron, correlation is crucial
       for accurate modeling of the reactions in question, (ii) the PES around
       the stationary points along the reaction path is rather flat, (iii) the
       single point energies calculated at the CCSD(T)/CBS level are in
       reasonably good agreemeny with experimental measurements, (iv) it is
       difficult to interpret DFT energies in the absence of benchmarking
       against data or results obtained at a level of theory that is known to
       accurately reproduce experimental results, (v) relativistic effects are
       relatively modest in this system but should be included if chemical
       accuracy is desired, and (vi) careful analysis of the multireference
       character of the system and potential spin contamination is important
       The CCSD(T)-3s3p-DKH2/CBS method can be considered the gold standard for
       this reaction because calculations at this level are in good agreement
       with experimental atomic excitation energies and thermochemical data.
       The gas-phase activation energy of the reaction between Fe and H(2)O is
       23.6 kcal/mol including the ZPVE correction (Delta G(298K)(double
       dagger) = 29.2 kcal/mol), and HFeOH is a stable intermediate lying -31.2
       kcal/mol below the reactants (Delta G(298K) = -25.4 kcal/mol).,
    DOI = 10.1021/ct200372y,
    ISSN = 1549-9618,
    Unique-ID = ISI:000294790400024,
    
  • [DOI] P. Svrckova, A. Vitek, F. Karlicky, I. Paidarova, and R. Kalus, “Theoretical modeling of ionization energies of argon clusters: Nuclear
    delocalization effects,” JOURNAL OF CHEMICAL PHYSICS, vol. 134, iss. 22, 2011.
    [Bibtex]
    @article ISI:000291660200017,
    Author = Svrckova, Pavla and Vitek, Ales and Karlicky, Frantisek and Paidarova,
       Ivana and Kalus, Rene,
    Title = Theoretical modeling of ionization energies of argon clusters: Nuclear
       delocalization effects,
    Journal = JOURNAL OF CHEMICAL PHYSICS,
    Year = 2011,
    Volume = 134,
    Number = 22,
    Month = JUN 14,
    Abstract = Temperature dependence of vertical ionization energies is modeled for
       small argon clusters (N <= 13) using classical parallel-tempering Monte
       Carlo methods and extended interaction models based on the
       diatomics-in-molecules approach. Quantum effects at the zero temperature
       are also discussed in terms of zero-point nuclear vibrations, either at
       the harmonic approximation level or at the fully anharmonic level using
       the diffusion Monte Carlo calculations. Both approaches lead to a
       considerable improvement of the theoretical predictions of argon
       clusters ionization energies and represent a realistic way of modeling
       of ionization energies for weakly bound and floppy complexes in general.
       A thorough comparison with a recent electron-impact experiment [O.Echt
       et al., J. Chem. Phys. 123, 084313 (2005)] is presented and a novel
       interpretation of the experimental data is proposed. (C) 2011 American
       Institute of Physics. [doi:10.1063/1.3599052],
    DOI = 10.1063/1.3599052,
    Article-Number = 224310,
    ISSN = 0021-9606,
    Unique-ID = ISI:000291660200017,
    
  • [DOI] F. Karlicky, B. Lepetit, R. Kalus, and F. X. Gadea, "Vibrational spectrum of Ar(3)(+) and relative importance of linear and
    perpendicular isomers in its photodissociation," JOURNAL OF CHEMICAL PHYSICS, vol. 134, iss. 8, 2011.
    [Bibtex]
    @article ISI:000287811300020,
    Author = Karlicky, Frantisek and Lepetit, Bruno and Kalus, Rene and Gadea,
       Florent Xavier,
    Title = Vibrational spectrum of Ar(3)(+) and relative importance of linear and
       perpendicular isomers in its photodissociation,
    Journal = JOURNAL OF CHEMICAL PHYSICS,
    Year = 2011,
    Volume = 134,
    Number = 8,
    Month = FEB 28,
    Abstract = The photodissociation dynamics of the argon ionized trimer Ar(3)(+) is
       revisited in the light of recent experimental results of Lepere et al.
       [J. Chem. Phys. 134, 194301 (2009)], which show that the fragment with
       little kinetic energy is always a neutral one, thus the available energy
       is shared by a neutral and ionic fragments as in Ar(2)(+). We show that
       these results can be interpreted as the photodissociation of the linear
       isomer of the system. We perform a 3D quantum computation of the
       vibrational spectrum of the system and study the relative populations of
       the linear (trimer-core) and perpendicular (dimer-core) isomers. We then
       show that the charge initially located on the central atom in the ground
       electronic state of the linear isomer migrates toward the extreme ones
       in the photoexcitation process such that photodissociation of the linear
       isomer produces a neutral central atom at rest in agreement with
       measured product state distributions. (C) 2011 American Institute of
       Physics. [doi:10.1063/1.3555275],
    DOI = 10.1063/1.3555275,
    Article-Number = 084305,
    ISSN = 0021-9606,
    Unique-ID = ISI:000287811300020,
    

2010

  • [DOI] R. Zboril, F. Karlicky, A. B. Bourlinos, T. A. Steriotis, A. K. Stubos, V. Georgakilas, K. Safarova, D. Jancik, C. Trapalis, and M. Otyepka, "Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and its
    Chemical Conversion to Graphene," SMALL, vol. 6, iss. 24, pp. 2885-2891, 2010.
    [Bibtex]
    @article ISI:000285793900015,
    Author = Zboril, Radek and Karlicky, Frantisek and Bourlinos, Athanasios B. and
       Steriotis, Theodore A. and Stubos, Athanasios K. and Georgakilas,
       Vasilios and Safarova, Klara and Jancik, Dalibor and Trapalis, Christos
       and Otyepka, Michal,
    Title = Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and its
       Chemical Conversion to Graphene,
    Journal = SMALL,
    Year = 2010,
    Volume = 6,
    Number = 24,
    Pages = 2885-2891,
    Month = DEC 20,
    Abstract = Stoichoimetric graphene fluoride monolayers are obtained in a single
       step by the liquid-phase exfoliation of graphite fluoride with
       sulfolane. Comparative quantum-mechanical calculations reveal that
       graphene fluoride is the most thermodynamically stable of five studied
       hypothetical graphene derivatives; graphane, graphene fluoride, bromide,
       chloride, and iodide. The graphene fluoride is transformed into graphene
       via graphene iodide, a spontaneously decomposing intermediate. The
       calculated bandgaps of graphene halides vary from zero for graphene
       bromide to 3.1 eV for graphene fluoride. It is possible to design the
       electronic properties of such two-dimensional crystals.,
    DOI = 10.1002/smll.201001401,
    ISSN = 1613-6810,
    Unique-ID = ISI:000285793900015,
    
  • [DOI] K. Oleksy, F. Karlicky, and R. Kalus, "Structures and energetics of helium cluster cations: Equilibrium
    geometries revisited through the genetic algorithm approach," JOURNAL OF CHEMICAL PHYSICS, vol. 133, iss. 16, 2010.
    [Bibtex]
    @article ISI:000283753600028,
    Author = Oleksy, Karel and Karlicky, Frantisek and Kalus, Rene,
    Title = Structures and energetics of helium cluster cations: Equilibrium
       geometries revisited through the genetic algorithm approach,
    Journal = JOURNAL OF CHEMICAL PHYSICS,
    Year = 2010,
    Volume = 133,
    Number = 16,
    Month = OCT 28,
    Abstract = Equilibrium geometries and dissociation energies of He(N)(+) clusters
       have been calculated for N=3-35 using an extended genetic algorithm
       approach and a semiempirical model of intracluster interactions [P. J.
       Knowles, J. N. Murrell, and E. J. Hodge, Mol. Phys. 85, 243 (1995)]. A
       general aufbau principle is formulated for both ionic cores and neutral
       solvation shells, and the results are thoroughly compared with other
       theoretical data available for helium cluster cations in literature. (C)
       2010 American Institute of Physics. [doi:10.1063/1.3489346],
    DOI = 10.1063/1.3489346,
    Article-Number = 164314,
    ISSN = 0021-9606,
    Unique-ID = ISI:000283753600028,