MV Putz

Putz M.V.

Density Functional Theory of Bose-Einstein Condensation: Road to Chemical Bonding Quantum Condensate,

Structure and Bonding 149 (2013) 1-48

(ISI Impact Factor ~ 3.6);

DOI: 10.1007/978-3-642-32753-7_1;

URL: http://www.springer.com/chemistry/inorganic+chemistry/book/978-3-642-32752-0

Putz M.V.,

Putz A.M.

DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs,

Structure and Bonding 150 (2013) 181-232

(ISI Impact Factor ~ 3.6);

DOI: 10.1007/978-3-642-32750-6_6;

URL: http://www.springer.com/chemistry/inorganic+chemistry/book/978-3-642-32749-0

Putz M.V.,

Ori O.

Bondonic Characterization of Extended Nanosystems: Application to Graphene's Nanoribbons,

Chemical Physics Letters 548 (1 October 2012) 95-100

(ISI Impact Factor ~ 2.33);

DOI: 10.1016/j.cplett.2012.08.019;

URL: http://www.sciencedirect.com/science/article/pii/S0009261412009359?v=s5

Putz M.V.

Valence Atom with Bohmian Quantum Potential: The Golden Ratio Approach

Chemistry Central Journal  6 (2012) 135 (16 pages);

(ISI Impact Factor ~3.3) 

DOI: 10.1186/1752-153X-6-135; 

URL: http://journal.chemistrycentral.com/content/6/1/135/abstract

Putz M.V.,

Ori O.,

Cataldo F.,

Putz A.M.

Parabolic reactivity “coloring” molecular topology. Application on carcinogenic PAHs

Current Organic Chemistry (2013) accepted 

Hot Topic Special Issue Ref: HT-SBJ-COC-0050,  Topic: Polycyclic Aromatic Hydrocarbons: From Structure to Chemical Reactivity to Biological Activity, Guest Editors: Mihai V. Putz, Publication Date: July 2013

(ISI Impact Factor ~3.);

URL: http://www.benthamscience.com/coc/HT/Mihai_V._Putz.pdf

Putz A.M.,

Putz M.V.

Spectral Inverse Quantum (Spectral-IQ) Method for Modeling Mesoporous Systems. Application on Silica Films by FTIR

International Journal of Mololecular Sciences, 13(12) (2012) 15925-15941;

(ISI Impact Factor ~2.6)

DOI:10.3390/ijms131215925;

URL: http://www.mdpi.com/1422-0067/13/12/15925

Ori O.,

Putz M.V. 

Isomeric Formation of 5/8/5 Defects in Graphenic Systems

Fullerenes, Nanotubes and Carbon Nanostructures, MS ID FNCN12101.R1/06.11.2012, in press.

(ISI Impact Factor ~0.8) 

de Corato M.,

Bernasconi M.,

d’Alessio L.,

Ori O.,

Putz M.V.,

Benedek G.

Topological versus Physical and Chemical Properties of Negatively Curved Carbon Surfaces,

in TOPOLOGICAL MODELING OF NANOSTRUCTURES AND EXTENDED SYSTEMS,

Ali Reza Ashrafi, Franco Cataldo, Ali Iranmanesh, Ottorino Ori (Eds.),

Springer Verlag, London, 2013, Chapter 4, pp. 105-136;

DOI: 10.1007/978-94-007-6413-2_4;

URL: http://link.springer.com/chapter/10.1007/978-94-007-6413-2_7

Putz M.V.,

de Corato M.,

Benedek G.,

Sedlar J.,

Graovac A.,

Ori O.

Topological Invariants of Moebius-Like Graphenic Nanostructures,

in TOPOLOGICAL MODELING OF NANOSTRUCTURES AND EXTENDED SYSTEMS,

Ali Reza Ashrafi, Franco Cataldo, Ali Iranmanesh, Ottorino Ori (Eds.),

Springer Verlag, London, 2013, Chapter 7, pp. 229-244;

DOI: 10.1007/978-94-007-6413-2_7;

URL: http://link.springer.com/chapter/10.1007/978-94-007-6413-2_7

Putz M.V.,

Ori O.,

De Corato M.,  

Putz A.M.,

Benedek G.,

Cataldo F., 

Graovac A.

Introducing „Colored“ Molecular Topology by Reactivity Indices of Electronegativity and Chemical Hardness,

in TOPOLOGICAL MODELING OF NANOSTRUCTURES AND EXTENDED SYSTEMS,

Ali Reza Ashrafi, Franco Cataldo, Ali Iranmanesh, Ottorino Ori (Eds.),

Springer Verlag, London, 2013, Chapter 9, pp. 265-286;

DOI: 10.1007/978-94-007-6413-2_9;

URL: http://link.springer.com/chapter/10.1007/978-94-007-6413-2_9

De Corato M.,

Benedek G., 

Ori O., 

Putz M.V.

Topological Study of Schwarzitic Junctions in 1D Lattices,

International Journal of Chemical Modeling 4(2/3) (2012) 105-113;

URL: https://www.novapublishers.com/catalog/product_info.php?products_id=33851

Putz M.V.,

Tudoran M.A.,

Putz A.M.

Modeling Chlorinated Polycyclic Aromatic Hydrocarbons (Cl-PAH) Eco- and Toxico-logy by QSAR-OECD ToolBox Facility,

International Journal of Chemical Modeling, 4(4) (2012) 533-543;

URL:

Tudoran M.A.,

Putz M.V.

Polycyclic Aromatic Hydrocarbons: from in cerebro to in silico Eco-Toxicity Fate.

Chem Bull of “Politehnica” University of Timișoara, Series of Chem. and Environ. Eng. Tom 57 (71), Fascicula 1 (2012) 50-53;

URL: http://www.chemicalbulletin.ro/Chemical-Bulletin-Issue_aD8.html  

Putz A.M.,

Putz M.V.

Spectral-Structure Activity Relationship (Spectral-SAR) Assessment of Ionic Liquids’ in silico Ecotoxicity,

In: IONIC LIQUIDS - NEW ASPECTS FOR THE FUTURE,

Jun-ichi Kadokawa (Ed.),

INTECH Open Access Company, Rijeka, Croatia (2013), pp. 85-125 

DOI: 10.5772/51657;

ISBN: 978-953-51-0937-2;

URL:http://www.intechopen.com/books/ionic-liquids-new-aspects-for-the-future/spectral-structure-activity-relationship-spectral-sar-assessment-of-ionic-liquids-in-silico-ecotoxic

Putz M.V.

CHEMICAL ORTHOGONAL SPACES,

Mathematical Chemistry Monographs, Vol. 14, Kragujevac, Serbia (2012)

X + 240 pp. Hardcover, 12 color illus.

ISBN:  978-86-6009-019-7; 

URL: http://www.pmf.kg.ac.rs/match/mcm14.html

 Putz M.V. (Editor)

ADVANCES IN CHEMICAL MODELING – VOL. III,

NOVA Science Publishers Inc., New York, 2012, pp. 484,

ISBN:  978-1-62257-110-9;

URL: https://www.novapublishers.com/catalog/product_info.php?products_id=34573

Putz M.V.,

Mingos D.M.P.

(Editors)

APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO CHEMICAL REACTIVITY

Springer Structure and Bonding, Vol. 149

VIII + 224 p., 77 illus., 32 in color (2013)

ISBN (Hardcover): 978-3-642-32752-0

URL:http://www.springer.com/chemistry/inorganic+chemistry/book/978-3-642-32752-0

Putz M.V.,

Mingos D.M.P.

(Editors)

APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO BIOLOGICAL AND BIOINORGANIC CHEMISTRY

Springer Structure and Bonding, Vol. 150

VIII + 288 p., 69 illus., 47 in color (2013)

ISBN (Hardcover): 978-3-642-32749-0

URL:http://www.springer.com/chemistry/inorganic+chemistry/book/978-3-642-32749-0

In the period 26-31 August 2012 Mihai V. PUTZ (MVP) participated to the “31^st EUROPEAN CONGRESS ON MOLECULAR SPECTROSCOPY (EUCMOS)” in Cluj-Napoca, Romania, where orally presented the paper  “Assessment of Drug Carriers’ Potential for Ionic Liquids based Mesoporous Materials through Observed Spectroscopic Quantum Fluctuation”, co-authored by Ana-Maria PUTZ, during the section “Computational Methods for Spectroscopy”, exposing an original method through which is used the quantum information from the relation Heisenberg extended by MVP, in 2010, during the present grant, related to the complementary particle-wave character for a system (here a silica gel formed by co-surfactants of liquid ionic type) spectroscopic observable (here by the method FTIR) in order to establish the effectiveness of its porosity evincing the capture of the pollutants of the environment or the ligands lead with bio-pharmaceutical role in organisms. The idea and the results have attracted the interest of the participants and, through constructive discussions with the professor Dwayne Miller (University of Toronto, Canada & University of Hamburg, Germany), prof. Mircea Diudea (Chimie/UBB Cluj), conf. Jantschi Lorentz (chemistry, mathematics, computer science/UPT Cluj), as also of the professors Onuc Cozar and Vasile Chis (physics/UBB Cluj), have received a substantial impetus for their development in an article of international resonance.

In the period of 19-22 September 2012 Mihai V. PUTZ (MVP) participated the international workshop “Advances in Structure-Property Correlation, the Gate for Special Properties at Molecular and Nano Level”, organized by the Faculty of Chemistry of Bucharest, where had both the role of  Chairman (Session 6/21 September), and also of contributor with the paper “Chemical Reactivity Driven by Biological Activity”, as a first public presentation of the results recently published (Mihai V. Putz and Ana-Maria Putz: DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs. In: APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO BIOLOGICAL AND BIOINORGANIC CHEMISTRY, Putz M.V., Mingos D.M.P., Eds., Springer Structure and Bonding, Vol. 150, Chapter 6). The paper explains the possibility to rank the principles of chemical reactivity and electronegativity EL, the chemical hardness HD, completed with the so-called chemical hardness EL/(2HD) and of the electrophilicity (EL^2/(2HD), and thus with the possibility to elucidate the mechanism of action at molecular-chemical level for the chemical-biological interaction of ligand-receptor type, by generalizing in term of logistics of the kinetics of enzyme-substrate of type Michaelis-Menten, here applied to various bio- and eco- logical actions of the chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs). Thus, is performed also a generalization of the model QSAR/Hansch, passing to the modeling of the chemical-biological interaction on hydrophobic+electronic+steric bases to those involving only the border interaction (HOMO, LUMO) contained in the information carried by the indices of reactivity above. Moreover, was also strengthened and established new personal-professional contacts, national and international, based on which new scientifically and editorial projects for range international publications are evinced , especially for the nano-structures area and nano-interactions.

At University of Girona (Catalonia, Spain), in the period 19-24 March 2012 Mihai V. PUTZ (MVP) performed the scientific meeting with Dr. Eduard Matito and Prof. Miquel Sola, resulted with the bases of the continuation of the original article (Matito & Putz, J. Phys. Chem. A, 2011, 115 (45), pp 12459–12462) by the implementation at molecular level of the orginal formula of kernel softness defined by the matrix of the electronic density, during the Conceptual Density Functional Theory. The article is in working and will be finalized for summer of 2012, and will be presented to the magazine of international impact in the autumn of the year 2012. Moreover, with this occasion MVP presented the seminar entitled Reactivity Indices in Density Functional Softness Theory at the Institute of Computational Chemistry of the Faculty of Sciences, with the students participation, researchers and teachers available, being achieved fertile exchanges of ideas of inter-university and intra-community collaboration.

During the period 16-21 April 2012 Mihai V. Putz (MVP)  made the scientific journey at the Institute of Chemical Theory of the University of Stuttgart, Germany, with the purpose to met and consult with the Prof. Laszlo von Szentpaly (LvS), one of the authors if the electrophilicity as index of reactivity, J. Am. Chem. Soc. 1999, 121, 1922-1924. In this context has been discussed and debated with LvS  the “ardent” matter of the electrophilicity equalizing, in relation with the equalization of the electronegativity and the chemical hardness, rejected ab initio by  LvS, J. Phys. Chem. A 2011, 115, 8528–8531, but receiving a comment from the no less important Prof. P.K. Chattaraj, J. Phys. Chem. A 2012, 116, 790-791, the main author of article of international review of the index of electrophilicity , Chem. Rev. 2011, 111, PR43-PR75, also response through a parallel communication of LvS, J. Phys. Chem. A, 2012 116, 792-795; moreover, as long as an international editor of the especial number “Atoms in Molecules and in Nanostructures” at Int. J. Mol. Sci. MVP admitted the continuation of this controversy by the acceptance of the article of  Islam and Ghosh, Int. J. Mol. Sci. 2012, 13, 2160-2175,  the scientific target of this visit was concentrated to the establishment of the limits and conditions where the principle becomes a rule and with the relative physical-chemical significances. Thus, was started a common scientific article, which conceptually and illustrative systematizes how vary the principles of the chemical reactivity (and therefore of the equalization of the electrophilicity, is necessary) for the various energetic waves associated to the reactivity of a chemical system (atom, molecule, cluster, fullerene); The paper evinces the classification of the concepts related to the definition and the application of the indices of reactivity on the specific energetic waves DFT (density functional theory), to the fundamental state and of valence for the considered chemical systems; the article in progress, and will be finalized at the end of the summer of 2012 and then send to a magazine with international impact.

During the period 11.06.2012-16.06.2012 Mihai V. Putz (MVP) made the scientific journey to Bonassola (Italy) in order to meet the representative Actinium Research Roma branch Parma. There, there has been elaborated with Dott. Ottorino Ori (OO) the basic algorithm for the bosonic-bondonic description (with influences in Bohmian quantum mechanics) of the periodic super-cells of graphene in the critical regime of the coexistence of the ideal structure with the one with defects of Stone-Wales type, based on the quantum-statistic propagator in second order, in terms of critical temperature, the distance of bondonic action, the energy associated in the large-canonical ensemble and heat capacity, with the identification of the properties specific to the phase transitions; the next stage is evinced also at the topologic-nano level, i.e. by the extension of the present formalism in the 4^th order of the bondonic propagator, but also for the exploration of new applications at the fullerenes level, C₅₀ and C₅₂ for the beginning, project to which had joined also the prof. dr. Mauro Causa of University  Federico II from Naples. MVP agreed together with OO the so-called “Pact from Bonassola/Patto di Bonassola” to which they continue to engage in the Italian-Romanian project of nano-bondonic research of the extended systems, with completion at each 2 months, starting by June 2012, of a research report in order to be published in a magazine with international impact.

During the period 16.07.2012-15.08.2012 Mihai V. Putz (MVP) made the scientific journey in Berlin (Germany) in order to meet and consult the Prof. Dr. Hagen Kleinert, the director og the Center of Scientific Research for the Einstein Physics of the Free University Berlin, Doctor Honoris Causa of the West University of Timisoara, and with Dott. Ottorino Ori (OO) from Actinium Research (Rome & Parma) about the possibility of the formulation of a consistent theory of the carbonic matter based on the fractal wave functions; with Dott. Ori agreed a new publication project in Springer, the proposal in autumn 2012 with completion in  2013, to which prof. Kleinert will be the honor guest for a contribution in the area of the exotic properties of the  Gaussian fractal wave function in the description of the material universe (carbonic); moreover, with had been prospected also the possibility to formulate a quantum mechanism experimental, in order to detect, based on the experiment of Compton type, the quasi-particles bonsonic of the chemical bonds, the so-called BONDONE, see above the accepted article at Chem Phys Lett., following the original article of MVP published 2010 at Int J Mol Sci also elaborated in the present grant; the mechanism will be published with a special chapter in the Springer volume envisaged to be edited by Putz & Ori, following that a practical experimental realization to be made in the Actinium Laboratory in Rome, due to the collaboration with the  Prof. Fraco Cataldo – its director, with who was obtained a colid collaboration through the article “reactivity coloring topology” above, which will be published in other Springer volume; on this line, have been prospected new directions of research and extension of the Bondon concept, by the evincing of some common Romanian-Italian-German researches to explore the so-called frustrated nanosystems, with defects in the internal propagation, of  Stone-Wales type, and which by annihilation to produce observable phase transitions, in relation to the number of defects generated, with the length of the nanosystems (tubes of graphenes), at a given temperature; a first application, at phenomenological level consists in preparation (OO & MVP) for the special number dedicated to the “hot” materials of Graphenes type, at the international journal published by the platform open access MDPI-Multidisciplinary Digital Publishing Institute in Basel (Switzerland), in 2012 (see above). Finally, MVP elaborated and concluded the article together with the worldwide leader in the concept of the development of bilocal electrophilicity, Prof. Dr. Pratim K. Chattaraj, article where is originally exposed a method to express the bilocal electrophilicity (kernel electrophilicity) in terms of local functions (electronic density and the external potential applied, or in terms of local chemical hardness and Fukui function), in agreement with the bilocal-local-overall hierarchy established by the conceptual density functional theory (in the version of the chemical softness), with the fundamental application to the periodical system (the first 5 periods); the article will be published in an international journey of high impact (see above).

During the period 03.12.2012-08.12.2012 Mihai V. Putz (MVP) made the scientific journey in Parma (Italy). The stay was very fruitful, being achieved, essential, the following: the meeting and the fruitful exchanges with Dott. Otorino Ori, with which was completed the projected considered in 2012 and other new one was opened to research, for the 2013 year and beyond; for the 2012 year was completed the revised version of the paper recommended to be accepted at Curr Org Chem (ISI IF ~ 3) with small modifications, thus perfected in direct partnership; for the year 2013 was prospected the papers type Letters, i.e. both exposing mechanisms of generation of the quasi-particle of bondonic type through the Goldstone  potential anharmonic parametrically controlled by the electronegativity and chemical hardness, with applications to fullerenes and graphenes; was progressed in the project Exotic Properties of Carbon Nanomatter: Advances in Physics and Chemistry/Volume Editors: Mihai V. PUTZ, Ottorino ORI, by the recording of new contributors and by the discussion of the mutual contribution related to the highlighting on the bondons in the vibration spectra IR of the molecules and nanosystems; was accomplished a first informal meeting with the colleagues and the leadership of the Department of Physics of the University of Parma which was agreed the concluding of an arrangement type “Erasmus”, by the meetings with the Prof. Dr. Giuseppe Ammoretti and the Director of the Department of Physics Prof. Dr. Roberto De Renzi. These collaborations will continue through the project implemented on short and medium-long term during the present grant, of the national projects, bilateral and of the European Union, during sabbatical 2013-2020.