František Karlický

2011

• 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,
  

• 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,
  

• 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

• 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,
  

• 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,