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Attila Bende

Institutul National de Cercetare-Dezvoltare pentru Technologii Izotopice si Moleculare, Cluj-Napoca, Romania

Institution web page: http://www.itim-cj.ro
Personal web page: http://www.itim-cj.ro/~bende
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Born: 1973

Interests: Molecular and Biomolecular Physics

Details:
Molecular interactions, investigation of intramolecular and intermolecular hydrogen-bond dynamics in molecular and biomolecular systems, using different quantum chemical methods.

ResearcherID: A-6539-2008

Selected publications:
• A. Bende and I. Turcu. Nitrogen Substituted Phenothiazine Derivatives: Modeling of Molecular Self-Assembling. International Journal of Molecular Sciences, 12(5), pp. 3102-3116, 2011.
• L. Almásy and A. Bende. Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase. Journal of Molecular Liquids, 158(3), pp. 205 - 207, 2011.
• A. Bende, F. Bogár and J. Ladik. Model calculations of the energy band structures of double stranded DNA in the presence of water and Na+ ions. Solid State Communications, 151, pp. 301 - 305, 2011.
• A. Bende, I. Grosu and I. Turcu. Molecular Modeling of Phenothiazine Derivatives: Self-Assembling Properties. Journal of Physical Chemistry A, 114(47), pp. 12479 - 89, 2010.
• T. M. Di Palma, A. Bende and A. Borghese. Photoionisation and Structures of Jet-Formed Toluene Clusters. Chemical Physics Letters, 495(1-3), pp. 17 - 23, 2010.
• M. V. Diudea, A. Bende and D. Janežiè . Omega polynomial in diamond-like networks. Fullerenes, Nanotubes and Carbon Nanostructures, 18(3), pp. 236 - 243, 2010.
• A. Bende, F. Bogár, F. Beleznay and J. Ladik. Model calculation of the specific hole conductivities of the three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in presence of water and Na+ ions. Solid State Communications, 150(9-10), pp. 446 - 449, 2010.
• A. Bende. Hydrogen bonding in urea dimers and adenine-thymine DNA base pair: Anharmonic effects in intermolecular H-bond and intramolecular H-stretching vibrations. Theoretical Chemistry Accounts, 125(3-6), pp. 253 - 268, 2010.
• J. Ladik, A. Bende and F. Bogár. Charge Transfer between DNA and Proteins in the Nucleosomes. Theoretical Chemistry Accounts, 125(3-6), pp. 185 - 191, 2010.
• A. Bende and I. Turcu. Molecular modeling of the weakly bounded dimers of some phenothiazine derivatives. Journal of Physics: Conference Series, 182, p. 012001, 2009.
• M. V. Diudea, A. E. Vizitiu, T. A. Beu, A. Bende, Cs. L. Nagy and D. Janežiè . Circulene covered fullerenes. Journal of Molecular Structure: THEOCHEM, 904, pp. 28 - 34, 2009.
• N. Tosa, A. Bende, R. A. Varga, A. Terec, I. Bratu and I. Grosu. H-bond-Driven Supramolecular Architectures of the Syn and Anti Isomers of the Dioxime of Bicyclo[3. 3. 1]nonane-3, 7-dione. Journal of Organic Chemistry, 74, pp. 3944 - 394, 2009.
• A. Bende, F. Bogár and J. Ladik. A Simple Model for the Band Structure and D. C. Conductivity of an Infinite C=O.. . H-N Chain Perpendicular to the Protein Backbone. International Journal of Quantum Chemistry, 109(3), pp. 612 - 617, 2009.
• A. Bende, F. Bogár, F. Beleznay and J. Ladik. Calculation of the hole mobilities of the three homopolynucleotides poly(guanilic acid), poly(adenilic acid), and polythymidine in the presence of water and Na+ ions. Physical Review E, 78, p. 061923, 2008.
• F. Farcas, G. Popeneciu, A. Bende, C. Morari, S. Belov and L. Miclea. ITIM distributed grid system applied in high energy, biomolecular and nanotehnology physics. IEEE International Conference on Automation, Quality and Testing, Robotics, AQTR 2008 - THETA 16th Edition - Proceedings, 3, p. 4588941, 2008.
• A. Bende and L. Almásy. Weak intermolecular bonding in N, N' -dimethylethyleneurea dimers and N, N' - dimethylethyleneurea - water systems: The role of the dispersion effects in intermolecular interaction. Chemical Physics, 354(1-3), pp. 202 - 210, 2008.
• A. Bende, F. Bogár and J. Ladik. The Role of Water and K+ Ion in the Charge Transfer between PO4- Grups of DNA and the Lysine+ and Arginine+ Side Chains of Histone Proteins. Chemical Physics Letters, 463, pp. 211 - 213, 2008.
• J. Ladik, A. Bende, and F. Bogár. The electronic structure of the four nucleotide bases in DNA, of their stacks and of their homopolynucleotides in the absence and presence of water. Journal of Chemical Physics, 128, p. 105101, 2008.
• J. Ladik, A. Bende, and F. Bogár. Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions. Journal of Chemical Physics, 127, p. 055102, 2007.
• A. Bende, F. Bogár and J. Ladik. Charge Transfer between the PO4- groups of DNA and the arginine+ and lysine+ side chains of proteins. Chemical Physics Letters, 437, pp. 115 - 117, 2007.
• A. Bende, S. Suhai. BSSE-corrected geometry, harmonic and anharmonic vibrational frequencies of formamide-water and formamid-formamide dimers. International Journal of Quantum Chemistry, 103, pp. 841 -853, 2005.
• A. Bende, Á. Vibók, G. J. Halász, S. Suhai. Theoretical Study of Hydrogen Bonds between Acetylene and Selected Proton Donor Systems. International Journal of Quantum Chemistry, 101, pp. 186 - 200, 2005.
• A. Bende, Á. Vibók, G. J. Halász, S. Suhai. Ab initio Study of the Ammonia - Ammonia Dimer. BSSE-free Structures and Intermolecular Harmonic Vibrational Frequencies. International Journal of Quantum Chemistry, 99, pp. 585 - 593, 2004.
• A. Bende, M. Knapp-Mohammady, S. Suhai. BSSE-free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers. International Journal of Quantum Chemistry, 92, pp. 152 - 159, 2003.
• A. Bende, Á. Vibók, G. J. Halász, S. Suhai. BSSE-free Description of the Formamide Dimers. International Journal of Quantum Chemistry, 84, pp. 617 - 622, 2001.

Publications from the ISI database, indexed between 2002-2011, produced in Romania:
• Bende, A; Knapp-Mohammady, M; Suhai, S, BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 92 (2), pp. 152-159, 2003.
• Bende, A; Suhai, S, BSSE-corrected geometry and harmonic and anharmonic vibrational frequencies of formamide-water and formamide-formamide dimers. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 103 (6), pp. 841-853, 2005.
• Bende, A; Vibok, A; Halasz, GJ; Suhai, S, Theoretical study of hydrogen bonds between acetylene and selected proton donor systems. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 101 (2), pp. 186-200, 2005.
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