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20 Years Anniversary of Molecular Topology at Cluj

September 25 - 30, 2006
Cluj-Napoca, Romania

Chemical Graph Theory  |  QSAR/QSPR   |  Nanoscience and Nanotechnology

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    Address:  “Babes-Bolyai” University
    Faculty of Chemistry and
    Chemical Engineering
    Arany Janos Str. no. 11
    RO-400028, Cluj Napoca

    Phone: 40-264-591998
    40-264-593833
    40-264-593877
    40-264-593844

    Fax: 40-264-590818

    E-mail: diudea@chem.ubbcluj.ro

    Web: TOPMOL 2006

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    Lectures and Abstracts



    On the Forcing, Total Forcing, Anti-Forcing and Anti-Kekulé Numbers
    Damir Vukičević
    Faculty of Science, University of Split, Nikole Tesle 12, HR-21000 Split

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    On the Zagreb Matrices
    Dušanka Janežič1, Sonja Nikolić2, Ante Miličević3, and Nenad Trinajstić2
    1National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana. Slovenia E-mail: dusa@cmm.ki.si
    2The Rugjer Bošković Institute, P.O.B. 180, HR-10002 Zagreb, Croatia E-mail: sonja@irb.hr (SN); trina@irb.hr (NT)
    3The Institute of Medical Research and Occupational Health, P.O.B. 291, HR-10002 Zagreb, Croatia E-mail: ante_milicevic@yahoo.com

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    Molecular Modeling - A New Approach
    Dušanka Janežič
    National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia

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    Unit distance representations of molecular graphs
    Tomaž Pisanski and Boris Horvat
    University of Ljubljana and University of Primorska

    Molecular graphs have usually all edges of the same length. Such two- or three-dimensional representations are called "unit distance representations". In this talk we study non-degenerate and degenerate unit distance representations of some well-known molecular graphs. In particular, we are interested in Kekule structures of such degenerate representations.


    Does the Clar rule work in cyclic π-electron systems with the intramolecular hydrogen or lithium bond?
    T. M. Krygowski and J. E. Zachara
    Department of Chemistry, Warsaw University, Pasteura 1, 02-093 Warsaw, Poland

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    Computing PI, Wiener and Szeged Indices of some Nanotubes and Nanotori
    Ali Reza Ashrafi
    Department of Mathematics, Faculty of Science, University of Kashan, Kashan, Iran

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    Do All Pieces Make a Whole?
    Urban Bren1 and Matevž Bren2,3
    1National Institute of Chemistry, Slovenia
    2University of Maribor, Faculty of Organizational Sciences, Slovenia
    3Institute of Mathematics, Physics and Mechanics, Slovenia

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    Detour Index of Zig-zag Polyhex Nanotubes
    A. Iranmanesh and Y. Pakrevesh
    Department of Mathematics, Tarbiat Modarres University,
    P.O.Box: 14115-137, Tehran, Iran
    iranmana@modares.ac.ir

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    Core Electrons and Hydrogen Atoms in Chemical Graph Theory
    Lionello Pogliani
    Dipartimento di Chimica, Universitŕ della Calabria, 87036 Rende (CS), Italy Fax: +39.0984.492044, lionp@unical.it.

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    Application of the MTD Method to Dye-Cellulose Interactions
    Simona Funar-Timofei* and Ludovic Kurunczi**
    * Institute of Chemistry of Timisoara, Romanian Academy,
    Bul. Mihai Viteazul 24, 300223, Timisoara, Romania
    e-mail: timofei@acad-icht.tm.edu.ro
    ** 'V. Babes' University of Medicine and Pharmacy of Timisoara,
    Faculty of Pharmacy, Department of Pharmacy I,
    P-ta E. Murgu 2, 300034, Timisoara, Romania

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    Computational and theoretical results about the growth of fullerenes
    Gunnar Brinkmann, Patrick Fowler, Jack Graver and Claudia Justus

    In this talk we will demonstrate the interplay between computers used to explore combinatorial possibilities and suggesting theorems and mathematics proving the proposed theorems -- and leading to new computations. The example we will give is the exploration of possibilities for fullerene growth as proposed by Endo and Kroto -- that is by replacing a local part of a fullerene by another part with an equal boundary structure but more C-atoms. The most important practical implication of the theoretical result we will prove is that for large fullerenes it is necessary to replace large parts in one step (instead of consecutively replacing small parts) to build them. This shows that in nature such a process cannot occur due to an energy barrier that is too high.


    Molecular Modeling - A New Approach
    Dušanka Janežič
    National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia

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    Topology and Electronic Structure of Nanotube Junctions of Tetrapod Shape
    Kyoko Nakada, Kenji Maeda and Kota Daigoku
    Department of Chemistry and Biological Science, College of Science and Engineering, Aoyama Gakuin University

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    Polyominoes, perfect matchings and Delannoy numbers
    Peter E. John
    Ilmenau, Germany

    A polyomino is a connected finite plane graph without cut-points in which all interior regions (called cells) are unit squares. Let P be a given polyomino. A simple algorithm allowed the calculation of numbers m(P) of all perfect matchings of P. For many cases of P ( for instance: Aztec diamond) the so called called Delannoy numbers may be of interest.
    The numbers m(P) play an important role in the dimer problem of statistical crystal physics.


    Geometry of carbon nanotube junctions
    István László
    Department of Theoretical Physics, Institute of Physics and Center for Applied Mathematics and Computational Physics Budapest University of Technology and Economics H-1521 Budapest, Hungary

    Applying nanotube junctions a truly nanoelectronic architecture can be realized where both devices and interconnects are based on carbon nanotubes. We have recently presented an algorithm for constructing junctions between single wall nanotubes of any chirality and diameter[1,2].
    It is based on Geometric Intersection of Cylinders and it can describe several Y and T junctions. Using discrete manifold we developed a new and general method for the same problem.
    In the present talk this method will be presented and the solutions of the corresponding diophantic equations will be discussed.

    [1] I. Laszlo, Fullerenes, Nanotubes, and Carbon Nanostructures, 13, 535 (2005).
    [2] I. Laszlo, Croat. Chem. Acta, 78, 217 (2005).


    Basic Cluj Polynomials
    Mircea V. Diudea
    "Babes-Bolyai" University
    Faculty of Chemistry and Chemical Engineering
    Organic Chemistry Department
    A. Janos 11 RO-400028, Cluj-Napoca, ROMANIA

    A novel class of counting polynomials, called (basic) Cluj polynomials is proposed on the ground of Cluj matrices.1-4 The polynomial coefficients are calculated from the above matrices or by means of orthogonal cut edges, in case of distance-based edge-calculated version. Basic definitions and properties of the Cluj matrices and corresponding polynomials are given. Relation with other counting polynomials is evidenced. Utility of Cluj descriptors in predicting the resonance energy of a set of planar polyhexes is exemplified.

    [1] M. V. Diudea, Cluj Matrix CJu : source of various graph descriptors, Commun. Math. Comput. Chem. (MATCH), 1997, 35, 169-183.
    [2] M. V. Diudea, Cluj matrix invariants. J. Chem. Inf. Comput. Sci. 1997, 37, 300-305.
    [3] M. V. Diudea, B. Parv, and I. Gutman, Detour-Cluj Matrix and Derived Invariants. J. Chem. Inf. Comput. Sci. 1997, 37, 1101-1108.
    [4] M. V. Diudea, G. Katona, I. Lukovits, and N. Trinajstić, Detour and Cluj-Detour Indices. Croat. Chem. Acta, 1998, 71, 459-471.


    The Valence Bond Matrix in Chemistry
    Adrian Beteringhe1, Alexandru T. Balaban2 and Petru Filip3
    1Romanian Academy, "Ilie Murgulescu" Institute of Physical Chemistry, Laboratory of Supramolecular Chemistry and Interphase Processes,
    Splaiul Independentei 202, 060021, Bucharest, Romania, adryan@chemist.com
    2Texas A&M University at Galveston, 5007 Avenue U, Galveston, TX, 77551, USA, balabana@tamug.edu
    3Institute of Organic Chemistry “C. D. Nenitzescu” of the Romanian Academy,
    Splaiul Independentei, 202B, 060021,Bucharest, Romania, pfilip@cco.ro

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    A new topological index (quadratic index Q)
    Adrian Beteringhe1, Petru Filip2 and Alexandru T. Balaban3
    1Romanian Academy, "Ilie Murgulescu" Institute of Physical Chemistry, Laboratory of Supramolecular Chemistry and Interphase Processes,
    Splaiul Independentei 202, 060021, Bucharest, Romania, adryan@chemist.com
    2Institute of Organic Chemistry “C. D. Nenitzescu” of the Romanian Academy,
    Splaiul Independentei, 202B, 060021,Bucharest, Romania, pfilip@cco.ro
    3Texas A&M University at Galveston, 5007 Avenue U, Galveston, TX, 77551, USA, balabana@tamug.edu

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    A rapid estimation of the average core-shell nanoparticle size by calcination and modeling
    C. I. Lepadatu, Daniel C. Culita and Luminita Patron
    Institute of Physical Chemistry “I.G.Murgulescu of Romanian Academy,
    Sp. Independentei 202, Bucharest, e-mail: costinellro@yahoo.com

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    Molecular descriptors for the “valence shell” of the molecule
    C. I. Lepadatu
    Institute of Physical Chemistry “I.G.Murgulescu of Romanian Academy,
    Sp. Independentei 202, Bucharest, e-mail: costinellro@yahoo.com

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    Chirotope Generation - A step towards multi-conformational 3d-QSA
    Ralf Gugisch
    University of Bayreuth, Department of Mathematics, D-95440 Bayreuth, Germany

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    Topological Fuzzy Pharmacophore Triplets and adapted Molecular Similarity Scoring Schemes
    Dragos Horvath
    UMR 8576 CNRS - Université des Sciences et Technologies de Lille
    Bât. C9 - 59655 Villeneuve d'Ascq CEDEX, France

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    Complexity of Alkane Isomers and their Concentration in Crude Oil
    István Lukovits
    Budapest, Hungary

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    Molecular similarity: a new similarity/diversity measure based on the partial ordering and molecular descriptors
    R. Todeschini, V. Consonni, A. Mauri, D. Ballabio, M. Pavan, M.E. Cazar, and P. Tripaldi
    Dept. of Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1 – 20126 Milano (Italy)
    Dept. of Food Science and Technologies, University of Milan, via Celoria, 2 – 20133 Milano (Italy)
    Joint Research Centre, European Commission - 21020 Ispra, VA (Italy)
    Faculty of Science and Technology, Universidad del Azuay, Cuenca (Ecuador)

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    3D- and 2D-Electrotopological State Indices and MTD descriptor in a QSAR Study of Psychotomimetic Phenylakylamines
    Maria Mracec and Mircea Mracec
    Institute of Chemistry Timisoara, Romanian Academy, Bd. Mihai Viteazu 24, 300223-Timisoara, Romania

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    Cluj and Related Polinomials Applied in QSPR Studies
    A. E. Vizitiua, Mircea V. Diudeaa and D. Dušanka Janežičb

    aFaculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos 11, 400028 Cluj, Romania
    bNational Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia

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    3D Similarity Search on Biological Activity and other Physico-Chemical Properties of Chloramphenycol Analogues
    Margareta S. Florescub, Mircea V. Diudeaa, Cecilia Cristea,c Aniela E. Vizitiua

    aFaculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos 11, 400028 Cluj, Romania
    bAcademy of Economic Sciences, Bucharest, Romania
    cUniversity of Medicine and Pharmacy, Cluj, Romania

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    On Application of Directed Graphs in NMR Spectroscop
    Ante Graovac1,2, Drazen Vikic-Topic1, and Damir Vukicevic2

    1The R. Boskovic Institute, HR-10002 Zagreb, POB 180, Croatia
    Academy of Economic Sciences, Bucharest, Romania
    2Faculty of Natural Sciences, Mathematics and Kinesiology, Nikole Tesle 12, HR-21000 Split, Croatia

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    Szeged index – Applications for drug modeling
    Prof. Vijay K. Agrawal
    QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa-486 003, India

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    Bond Currents on Double Toroids
    Arnout Ceulemans1, Erwin Lijnen1, Mircea V. Diudea2
    1Department of Chemistry and INPAC Institute of Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium
    2Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Arany Janos Str. 11,
    400028, Cluj-Napoca, Romania

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