Director Grant National-CNCSIS-TE-16
ACCOMPLISHMENTS IN YEAR 2011
I. ISI Papers:
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Putz M.V. |
On Reducible Character of Haldane-Radić Enzyme Kinetics to Conventional and Logistic Michaelis-Menten Models, Molecules, 16(4) (2011) 3128-3145 (ISI Impact Factor ~ 2); |
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Putz M.V. |
Residual-QSAR. Implications for Genotoxic Carcinogenesis, Chemistry Central Journal 5 (2011) 29 (ISI Impact Factor ~ 1.65); DOI: 10.1186/1752-153X-5-29; |
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Putz M.V., Ionașcu C., Putz A.M., Ostafe V. |
Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis, International Journal of Molecular Sciences, 12(8) (2011) 5098-5134 (ISI Impact Factor ~ 2.3); DOI: 10.3390/ijms12085098; |
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Putz, M.V., Lazea, M., Sandjo, L.P. |
Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080, Molecules, 16(8) (2011) 6603-6620 (ISI Impact Factor ~ 2); |
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Matito E., Putz M.V. |
New Link between Conceptual Density Functional Theory and Electron Delocalization, Journal of Physical Chemistry A, 115(45) (2011) 12459-12462 (ISI Impact Factor ~ 2.8); DOI: 10.1021/jp200731d; (included in Special Issue Richard F. W. Bader Festschrift); |
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Ori O., Cataldo F., Putz M.V. |
Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments, International Journal of Molecular Sciences, 12(11) (2011) 7934-7949 (ISI Impact Factor ~ 2.3); DOI: 10.3390/ijms12117934; |
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Putz M.V., Lazea M., Putz A.M., Duda-Seiman C. |
Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors, International Journal of Molecular Sciences, 12(12) (2011) 9533-9569 (ISI Impact Factor ~ 2.3); DOI: 10.3390/ijms12129533; |
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Tarko L., Putz M.V. |
On Quantitative Structure-Toxicity Relationships (QSTR) using High Chemical Diversity Molecules Group, Journal of Theoretical and Computational Chemistry, acceptat 11 (2) (2012) 265-272 (ISI Impact Factor ~ 0.8); DOI: 10.1142/S0219633612500174; URL: http://www.worldscinet.com/jtcc/11/1102/S0219633612500174.html |
II. BDI Articles:
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Putz M.V. |
Quantum Parabolic Effects of Electronegativity and Chemical Hardness on Carbon pi-Systems, in CARBON BONDING AND STRUCTURES: ADVANCES IN PHYSICS AND CHEMISTRY, Mihai V. Putz (Ed.), Springer Verlag, London, 2011, Chapter 1, pp. 1-32; DOI: 10.1007/978-94-007-1733-6_1; |
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Savii C, Putz A.M. |
Recent Advances in Bioresponsive Nanomaterials, in CARBON BONDING AND STRUCTURES: ADVANCES IN PHYSICS AND CHEMISTRY, Mihai V. Putz (Ed.), Springer Verlag, London, 2011, Chapter 16, pp. 379-435; DOI: 10.1007/978-94-007-1733-6_16; |
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Putz M.V., Putz A.M., Barou R. |
Spectral-SAR Realization of OECD-QSAR Principles, International Journal of Chemical Modeling, 3(3) (2011) 173-190; URL: https://www.novapublishers.com/catalog/product_info.php?products_id=24613 |
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Putz M.V. |
On Relationship between Electronic Sharing in Bonding and Electronegativity Equalization of Atoms in Molecules, International Journal of Chemical Modeling, 3(4) (2011) 371-384; URL: https://www.novapublishers.com/catalog/product_info.php?products_id=28877 |
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Putz M.V. |
From Kohn-Sham to Gross-Pitaevsky equation within Bose-Einstein Condensation ψ-Theory, International Journal of Chemical Modeling, 4(1) (2012) 1-11; URL: https://www.novapublishers.com/catalog/product_info.php?products_id=31781; |
III. Chapters in Edited Books:
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Putz M.V. |
Chemical Reactivity and Biological Activity Criteria from DFT Parabolic Dependenc E=E(N), In: THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY, A. K. Roy (Ed.), NOVA Science Publishers, Inc., New York, USA (2012), , Chapter 17, pp. 449-484; ISBN: 978-1-61942-779-2 URL: https://www.novapublishers.com/catalog/product_info.php?products_id=31589 |
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Putz M.V., Putz A.M. |
Logistic versus W-Lambert information in modelling enzyme kinetics, In: ADVANCED METHODS AND APPLICATIONS IN CHEMOINFORMATICS: RESEARCH METHODS AND NEW APPLICATIONS, E.A. Castro, A. K. Haghi (Editors), IGI Global (formerly Idea Group Inc.), Pasadena, USA (2011), Chapter 7, pp. 168-188; DOI: 10.4018/978-1-60960-860-6.ch007, ISBN-13: 9781609608606, ISBN-10: 1609608607, E-ISBN-13: 9781609608613; URL: http://www.igi-global.com/bookstore/chapter.aspx?titleid=56454 |
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Putz M.V. |
Nanoroots of Quantum Chemistry: Atomic Radii, Periodic Behavior, and Bondons, In: NANOSCIENCE AND ADVANCING COMPUTATIONAL METHODS IN CHEMISTRY, E.A. Castro, A. K. Haghi (Editors), IGI Global (formerly Idea Group Inc.), Pasadena, USA (2012), pp. 103-143; DOI: 10.4018/978-1-4666-1607-3.ch004, ISBN13: 9781466616073, ISBN10: 1466616075, EISBN13: 9781466616080 URL: http://www.igi-global.com/book/nanoscience-advancing-computational-methods-chemistry/61639 |
IV. International Books:
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Putz M.V. |
QUANTUM THEORY: DENSITY, CONDENSATION, AND BONDING, Apple Academics, Ontario, Canada (2012), pp. 272 + index; ISBN: 978-1-926895-14-7; |
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Putz M.V. (Editor) |
CARBON BONDING AND STRUCTURES: ADVANCES IN PHYSICS AND CHEMISTRY, Springer Verlag, London, 2011, pp. 445, Book ISBN: 978-94-007-1732-9; Carte inclusă în SERIA „Carbon Materials: Chemistry and Physics”, Series ISSN: 1875-0745; DOI: 10.1007/978-94-007-1733-6; URL: http://www.springer.com/chemistry/physical+chemistry/book/978-94-007-1732-9, URL: http://www.springerlink.com/content/978-94-007-1732-9/contents/ |
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Putz M.V. (Editor) |
ADVANCES IN CHEMICAL MODELING, NOVA Science Publishers, Inc., New York, USA, 2011, pag. 467; ISBN: 978-1-61209-028-3; URL: https://www.novapublishers.com/catalog/product_info.php?products_id=20389 |
V. International Conferences:
| Mihai V. PUTZ (MVP) participated to the MATH/CHEM/COMP, The Dubrovnik International Course on the Interfaces among Mathematics, Chemistry and Computer Sciences, Inter-University Centre, Dubrovnik, Croatia, XXVI th Edition (June 12-18 2011), http://mcc.irb.hr, as a co-director (and also member of the organizing committee), chairman of the symposium “Graphs and Applications”, and lecturer of the lecture “Electronegativity and chemical hardness: reliable quantum tools for chemical structure and reactivity”. Moreover, MVP met the Prof. Ante Graovac (director of MCC2011, University of Split, Croatia) occasion with which the article started with the Dr. Otto Otorino at Parma was completed in terms of topology and chemical graphs, especially related to the calculation of the topologic index Wiener. Also, MVP had a fruitful meeting with the Prof. Jeryz Cioslowski of the University of Szczecin (Poland) with who summarized the completion of a mutual article during that summer, related to the aromaticity of some nano-compounds of spherical type, as with the prof. Damir Vukicevic of University of (Croatia) as well, with who was prospected further collaborations for QSAR studies. |
| Mihai V. PUTZ (MVP), Marius LAZEA (ML) and Corina DUDA-SEIMAN (CDS) take part to CC-2011, Conferentia Chemometrica 2011, Sumeg, Hungary, (September 18-21, 2011), http://www.cc2011.mke.org.hu/home.html, organized under the auspices of the International Year of Chemistry 2011, by the Hungarian Society of Chemistry (Chemometrics Section) and the Hungarian Academy of Science. The participation was thanks to the invitation of the organizers, by the convention to expose during the Oral Section the original paper Catastrophe-QSAR. Application on HIV inhibitors by Mihai V. PUTZ, coauthor of collaboration ML & CDS and by Ana-Maria PUTZ, whose abstract was included in Book of Abstracts, L19, ISBN: 978-963-9970-15-1, and the version of the article was published in Int. J. Mol. Sci. Volume 12, Iss. 12 (December 2011), pp. 9533-9569. Besides the valued scientific presence, the conference occasioned the meeting with researchers in statistics chemistry and chemometrics of first international ranking, as the consolidation with the prof. Ivan Gutman (Editor-in-Chief of MATCH – Communications in Mathematical and Computer Chemistry), with who was prospected further collaborations. |
| Mihai V. PUTZ (MVP) performed, next to Ana-Maria PUTZ (AMP), during 30.09.2011-09.10.2011 the conference travel at International Conference of Computational Methods in Science and Engineering (ICCMSE) 2011, Halkidiki, Greece (http://www.iccmse.org/index.htm). The MVP participation was on two scientifically levels: as an organizer of the Chemical Modelling Symposium (http://www.iccmse.org/Sessions_Minisymposia.htm), within which was exposed exceptional papers of the professors Jan C.A. Boeyens (University of Pretoria, South Africa): Chemical Modeling by Number Theory, Paul Mezey (University of Newfoundland, Canada): Modeling Molecular Property Variations in Conformational Ranges, Maria Belen Ruiz (University of Erlangen, Germany): Atomic Excitations During Nuclear Β‐Decay Processes In Light Atoms, with the contribution of MVP as a contributor presenting the paper On The Orthogonal Space of Chemical Reactivity. AMP (Chemical Institut of Timisoara of Romanian Academy) presented the poster-paper Modelling Mesoporous Silica Materials Properties Applied As Drug Carriers (coauthor with CS I Dr. Cecilia Savii). As a result of these presentations, the version of the Abstract-article of the paper of MVP will be included in the prestigious series of Proceedings of the American Institute of Physics (http://proceedings.aip.org/), with George Maroulis & Theodore E. Simos - Editors, and the paper of AMP will be perfected and published in an ISI Journal in the forthcoming. Moreover, MVP and AMP was achieved a particularly active exchange ideas in terms of chemical modeling of the structure and reactivity with the newest conceptual methods and tendencies in quantum chemistry; thus, a particularly valuable collaboration with the prof. Boeyens was initiated regarding the formulation of the chemical hardness as a quantum potential in the Bohmian theory of the non-relativistic wavefunction; the results are envisaged for the publication in an international magazine with ISI impact factor. |
VI. International Cooperation:
| In Cosenza (01-06 June 2011), Mihai V. PUTZ (MVP) performed the scientific meeting with the Prof. Lionello Pogliani, of the University of Calabria, after which the undersigned obtained the final form of the chapter that prof. Pogliani has in the Edited Book by Mihai V. PUTZ "CARBON BONDING AND STRUCTURES: ADVANCES IN PHYSICS AND CHEMISTRY", Springer Verlag, London, 2011, pp. 445, ISBN: 978-94-007-1732-9; Book included in the SERIES „CARBON MATERIALS: CHEMISTRY AND PHYSICS” (Series Editors: Franco Cataldo, Paolo Milani), Series ISSN: 1875-0745 http://www.springer.com/chemistry/physical+chemistry/book/978-94-007-1732-9; in Rome (06-08 June 2011), was the meeting between MVP and the Prof. Franco Cataldo, of University of Tor Vergata of Rome, and director of the Actinium Research Institute, which besides the concluding of his chapter in the book above, was established a scientific cooperation, both on theoretical, in terms of “coloring” with electronic properties of structure of the topological indices with applications at the toxicity of polyaromatic hydrocarbons (PAH), and also on experimental line, in terms of pharmaceutical testing of some nano-compounds of the solvated fullerenes with vegetable oils, for which is searching the optimization of the cosmetic effects of facial cleansing; in Parma (08-11 June 2011), was held the meeting of Mihai V. Putz with Dr. Otto Ottorino, scientific contributor of University of Milano, at present director of the branch Actinium Research Parma, with which effective advanced in writing the common article related to the parabolic effect of electronegativity and chemical hardness concerning the topological modeling of toxicity of PAH; the article most probably will be submitted for publication to an international journal of ISI impact factor in Milan (09 June 2011), Mihai V. Putz visited and concluded the first contacts with the University of Milan-Bicocca, submitting the seminar “Nanoroots of Quantum Chemistry: Electronegativity and Chemical Hardness” at the Faculty of Mathematical, Physics and Natural Sciences, Department of Materials Science, after which was established the contact of scientific collaboration with the Prof. Giorgio Benedek, both regarding the mutual research and publication of the results of theoretical investigation of modeling with intrinsic electronegativity under the form of Fourier development in lattice, toward the properties of conductibility of nanostructures, especially for those of grapheme (for which was awarded the Nobel Prize in 2010), but also for the study for the method “symmetry breaking” of the structural defects and of their propagation in infinite lattice (nanotubes). |
| Mihai V. PUTZ (MVP) performed during 01.07.2011-30.08.2011 a scientific research stage in Germany, at the Free University of Berlin, Theoretical Physics Institute, Research Center of Einstein Physics, where Ana-Maria PUTZ (AMP) had joined for the period 30.07.2011-07.08.2011. Had been made fundamental researches related to the formulation of an unified theory of fermions and bosons, by the advancement of Density Functional Theory for the Bose-Einstein Condensation (DFT-BEC) at finite temperatures by considering the function of the order parameter and of the density of the superfluid as functional variables in Kohn-Sham (KS) equations thus adapted, based on the conceptual identity between BEC and the system of interaction (inter-particle) KS; in addition to the documentation and the elaborated stage of research, MVP and AMP had achieved the meeting with the Prof. Dr. Hagen Kleinert, the director of the Scientific Research Center of the Einstein Physics, Doctor Honoris Causa of the West University of Timisoara, thus discussing regarding the optimization and the integration of Romanian research in the Western vanguardist area; the multiannual collaboration of MVP with Dr. Habil Axel Pelster in DFT-BEC field, consolidated and further projected in order to elaborate common studies, MVP achieved a very fruitful change with his office colleague, Assoc. Prof. Aranya Bhattacherjee of ARSD College, University of Delhi, India, with who continued to collaborate for the implementation to a nano-technological level the computational results BEC; at the end of the Berliner stage, MVP received the visit of Dr. Ottorino Ori with who finalized the first common paper on the Stone-Wales wave and their anisotropic propagation in grapheme, also published at Int. J. Mol. Sci. 12(11) (2011) 7934-7949. |
| In the period 21-25 November 2011, the research group TE-16/CNCS, leaded by Mihai V. PUTZ was visited by the Italian delegation of Dr. Ottorino Ori (Actinium Research, Rome) and the international Master student Marzio de Corato (Department of Science of Materials, Univesrity of Milan-Bicocca). The discussions was extremely fruitful, performing an original continuation of the common paper of the present grant (Ori-Cataldo-Putz, Int. J. Mol. Sci., 12(11) (2011) 7934-7949, http://www.mdpi.com/1422-0067/12/11/7934/) for the treatment of the phases transitions in the systems extended by the graphenes with the aid of the bosonic/bondonic concept (Int. J. Mol. Sci. 2010, 11(11), 4227-4256; doi:10.3390/ijms11114227) implemented in the semiclassical development of the quantum spreader expressed in the path integral (Int. J. Mol. Sci. 2009, 10(11), 4816-4940; doi:10.3390/ijms10114816) with typological potentials. Had been also worked in the completion of the project of the parabolic energy with the aid of the indices of reactivity of the electronegativity and chemical hardness Carbon Bonding and Structures, Carbon Materials: Chemistry and Physics, 2011, Volume 5, 1-32, DOI: 10.1007/978-94-007-1733-6_1) for molecular structures PAH with role in toxicology and carcinogenesis. Marzio de Corato presented the seminar Topological versus Physical and Chemical Properties of Negatively-Curved Carbon Surfaces, during the master courses of Chemistry Department (http://www.chimie.uvt.ro/uploads/files/UVT-CBG-de-CORATO-Seminar-Nov-24-2011.pdf), occasion with which new contacts, exchange ideas and common projects advanced and envisaged. The visit had concluded with the projection of the common research plane for 2012, which includes the international working meeting in Italy (University of Milan-Bicocca), Croatia (Dubrovnik MATH/CHEM/COMP 2012), Germany (Free University Berlin) and Romania (University of Babes-Bolyai, Cluj). |
VII. Synthesis Paper: