Institute of physical chemistry of the polish academy of sciences



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DEPARTMENT X

QUANTUM THEORY OF SOLIDS AND MOLECULES



Head of the Department: prof. dr hab. Andrzej Holas

Phone: +48 22 343 32 43


MONOGRAPHS


  1. Dodziuk H.
    Molecules with holes. Cyclodextrins.
    in: "Cyclodextrins and their complexes. Chemistry, analytical methods, applications" (ed. Dodziuk H.)
    Wiley-VCH, Weinheim, Germany, 2006, pp. 1-30.



  2. Dodziuk H.
    Other Physicochemical methods. Introductory remarks.
    in: "Cyclodextrins and their complexes. Chemistry, analytical methods, applications" (ed. Dodziuk H.)
    Wiley-VCH, Weinheim, Germany, 2006, pp. 255-256.



  3. Dodziuk H.
    Modeling of CyDs and their complexes.
    in: "Cyclodextrins and their complexes. Chemistry, analytical methods, applications" (ed. Dodziuk H.)
    Wiley-VCH, Weinheim, Germany, 2006, pp. 333-355.



  4. Dodziuk H.
    Cyclodextrins in molecular devices. Introduction.
    in: "Cyclodextrins and their complexes. Chemistry, analytical methods, applications" (ed. Dodziuk H.)
    Wiley-VCH, Weinheim, Germany, 2006, pp. 450 - 451.



  5. Dodziuk H.
    Modeling of molecular and chiral recognition by cyclodextrins.
    in: "Lecture Series on Computer and Computational Sciences" (eds Simos T., Maroulis G.)
    Koninklijke Brill NV, Leiden, Holland, 2006, 7A, pp. 780-785.



  6. Górecki J., Górecka J. N.
    On mathematical description of information processing in chemical systems.
    in: “Mathematical approach to nonlinear phenomena” (eds Aiki T. et al.)
    GAKKOTOSHO, TOKYO, Tokyo, Japan, 2005, 23, pp. 73-90.





PAPERS PUBLISHED IN SCIENTIFIC JOURNALS AND PROCEEDINGS OF SCIENTIC CONFERENCES


  1. Bernatowicz P., Nowakowski M., Dodziuk H., Ejchart A.
    Determination of association constants at moderately fast chemical exchange. Complexation of camphor enantiomers by -cyclodextrin.
    J. Magn. Reson., 181, 304-309 (2006).



  2. Cinal M., Umerski A.
    Magnetic anisotropy of vicinal (001) fcc Co films: Role of crystal splitting and structure relaxation in the step-decoration effect.
    Phys. Rev. B: Condens. Matter Mater. Phys., 73, 184423-(1-11) (2006).



  3. Dinadayalane T. C., Gorb L., Dodziuk H., Leszczyński J.
    Modelling of the stabilization of the system consisting of a single walled (5.5) carbon nanotube C60H20 with cumulenic or acetylenic chain (eds Kuzmany H. et al.)
    AIP Conf. Proc., New York, USA, 2005, 786, 436-439.



  4. Dodziuk H.
    Reply to the 'Comment on “Modelling complexes of H2 molecules in fullerenes” by H. Dodziuk [Chem. Phys. Lett. 410 (2005) 39]' by L. Turker and S. Erkoc.
    Chem. Phys. Lett., 426, 224–225 (2006).



  5. Dodziuk H., Ostrowski M.
    The planarization of the cyclohexane ring by building it into a cyclophane cage: hexahydrosuperphane.
    Eur. J. Org. Chem., 23, 5231-5237 (2006).



  6. Dolgonos G.
    How many hydrogen molecules can be inserted into C-60? Comments on the paper AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60 by L. Turker and S. Erkoc [J. Mol. Struct. (Theochem) 638 (2003) 37-40]
    J. Mol. Struct., 732, 239-241 (2005).



  7. Górecka J. N., Górecki J., Yoshikawa K., Igarashi Y., Nagahara H.
    Distance and direction sensing with excitable chemical medium.
    Prog. Theor. Phys. Supp., 161, 189-194 (2006).



  8. Górecka J. N., Górecki J.
    Multiargument logical operations performed with excitable chemical medium.
    J. Chem. Phys., 124, 084101-(1-5) (2006).



  9. Holas A., Balawender R.
    Comment on “Legendre-transform functionals for spin-density-functional theory” [J. Chem. Phys. 124, 224108 (2006)].
    J. Chem. Phys., 125, 247101-2 (2006).



  10. Holas A., March N. H.
    Generalization to higher dimensions of one-dimensional differential equation for Slater sum of an inhomogeneous electron liquid for a given local potential.
    Phys. Chem. Liq., 44, 465-475 (2006).



  11. Igarashi Y., Górecki J., Górecka J. N.
    Chemical information processing devices constructed using a nonlinear medium with controlled excitability.
    Lect. Notes Comput. Sci., 4135, 130-138 (2006).



  12. Litniewski M.
    The influence of the quencher concentration on the rate of simple bimolecular reaction: Molecular dynamics study. II
    J. Chem. Phys., 124, 114501-(1-8) (2006).



  13. Litniewski M.
    Computer investigations on the mechanism of the influence of quencher concentration on the rate of simple bimolecular reaction.
    J. Chem. Phys., 125, 174501-(1-7) (2006).



  14. Olszewski S., Roliński T.
    Dingle temperature calculated for electrons gyrating in a perfect crystal lattice.
    Phys. B, 371, 215-217 (2006).



  15. Olszewski S., Roliński T.
    Electron gyration modified in the magnetic field tilted to the symmetry species of a crystalline metal.
    Phys. Status Solidi B, 243, 1867-1880 (2006).



  16. Roliński T., Olszewski S.
    The Hofstadter diagram analyzed in terms of the band structure parameters for a planar metal.
    Acta Phys. Pol. A, 109, 753-759 (2006).



  17. Samal P., Harbola M. K., Holas A.
    Density-to-potential map in time-independent excited-state density-functional theory.
    Chem. Phys. Lett., 419, 217-222, erratum: 422, 586 (2006).





PAPERS IN PRESS IN SCIENTIFIC JOURNALS


  1. Dodziuk H.
    Modeling the structure of fullerenes and their endohedral complexes involving small molecules with nontrivial topological properties.
    J. Nanosci. Nanotechnol.,



  2. Litniewski M.
    The influence of quencher concentration on the excess in the rate of quenching reaction. Molecular dynamics study.
    J. Phys.-Condens. Matter,



  3. Olszewski S., Roliński T.
    Density of electron states in crystalline systems calculated in the presence and the absence of the magnetic field.
    Int. J. Quantum Chem.,





LECTURES AND COMMUNICATIONS PRESENTED AT SCIENTIFIC CONFERENCES


  1. Balawender R.
    The DFT based chemical reactivity indices in the coupled perturbed ensemble HF and KS method.
    International Conference on Theoretical Aspects of Reactivity, Brussels, Belgium, 2006.



  2. Cinal M.
    Calculations of magnetic anisotropy in ultrathin films on vicinal surfaces.
    Workshop on Properties of Ultrathin Magnetic Films, Białowieża, Poland, 2006 (invited lecture).



  3. Dobrzyński L., Holas A., Satuła D., Szymański K.
    Interpretation of the Mössbauer spectroscopy data by the maximum entropy method.
    6th International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering, Paris, France, 2006;
    18th International Summer School on the Physics and Chemistry of Condensed Matter, Białowieża, Poland, 2006.



  4. Dodziuk H.
    Kiedy warto badać nietypowe węglowodory, a kiedy nie?
    Sesja sprawozdawcza ICM, Nowy Zyzdrój, Poland, 2006 (invited lecture).



  5. Dodziuk H.
    Modeling of molecular and chiral recognition by cyclodextrins.
    International Conference of Computational Methods in Sciences and Engineering, Hania, Greece, 2006.



  6. Dodziuk H.
    Why are strained hydrocarbons worth studying?
    Modeling & Design of Molecular Materials 2006, Wroclaw, Poland, 2006.



  7. Dodziuk H., Ostrowski M.
    Hexahydrosuperphane - a hypothetical molecule with planar cyclohexane ring.
    Nuclear Magnetic Resonance in Chemistry, Biology and Medicine, Warsaw, Poland, 2006.



  8. Dodziuk H., Ostrowski M., Jaźwiński J., Kuś P.
    Unusual structure and NMR spectra of cyclophanes with short bridges.
    Nuclear Magnetic Resonance in Chemistry, Biology and Medicine, Warsaw, Poland, 2006.



  9. Górecka J. N., Górecki J.
    Neuron-like signal processing elements constructed with excitable chemical medium.
    Gordon Research Conference on Oscillations & Dynamic Instabilities in Chemical Systems, Oxford, United Kingdom, 2006.



  10. Górecki J., Górecka J. N., Igarachi Y.
    Chemical signal processing in one-dimensional systems.
    Gordon Research Conference on Oscillations & Dynamic Instabilities in Chemical Systems, Oxford, United Kingdom, 2006.



  11. Gryciuk M., Lin H.-M., Stobiński L.1 , Górecki J.
    Density functional calculations of adsorption of palladium on CNT surface.
    13th International Symposium on Metastable and Nano Materials, Warsaw, Poland, 2006.



  12. Igarashi Y., Górecki J.
    Chemical computing with excitation pulses.
    Workshop: Dynamic developments over complex networks, Warsaw, Poland, 2006.



  13. Igarashi Y., Górecki J., Górecka J. N.
    Chemical information processing devices constructed using a nonlinear medium with controlled excitability.
    5th International Conference on Unconventional Computation, York, United Kingdom, 2006.



  14. Litniewski M.
    Molecular dynamics study on the influence of the quencher concentration on the rate of simple bimolecular reaction.
    19th M. Smoluchowski Symposium on Statistical Physics, Cracow, Poland, 2006.





INVITED LECTURES PRESENTED AT UNIVERSITIES AND OTHER SCIENTIFIC CENTERS (UNPUBLISHED)


  1. Balawender R.
    The DFT based chemical reactivity indices.
    Department of General Chemistry, FUB, Brussels, Belgium, 2006.



  2. Dodziuk H.
    Modelowanie struktury fulerenów i ich kompleksów endohedralnych o nietrywialnych właściwościach topologicznych.
    Chemistry Department, University of Warsaw, Warsaw, Poland, 2006.



  3. Górecki J.
    Multi-argument logical operations performed with excitable chemical medium.
    Department of Physics, University in Kyoto, Kyoto, Japan, 2006.



  4. Gryciuk M.
    Density functional calculations of adsorption of hydrogen on the (100) titanium hydride surface.
    University of Technology in Taipei, Taipei, Taiwan, 2006.





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