Special Issue "Atoms in Molecules and in Nanostructures"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (31 October 2012)
Dr. Dr.-Habil. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Biology-Chemistry Department & PhD School of Chemistry - West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania & Principal Investigator of Nanochemistry, Laboratory of Renewable Energy – Photovoltaics, National Institute of Research and Development in Electrochemistry and Condensed Matter Timișoara (INCEMC), Romania; Str. Dr. A. Păunescu Podeanu, no.144, Timişoara RO-300569, Romania
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Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Due to the ever increasing focus on modeling the chemical structures based on electrons-in-atoms quantum character, the recent achievements give credit to the necessity of generalization of the fashioned valence paradigm of the chemical bond at various many-electronic manifestations of matter, from atoms, to molecules, to nanostructures.
Reviewing only some of the pre-eminent examples worth noting the sigmatropic shiftamers (a kind of polymers in which the σ and π bonds are migrating back and forth along the hydrocarbon framework); the charge-shift bonding concept – a new binding class between the electronic pairs somehow different from the ionic and covalent traditional ones in the sense that it is seen as a kind of their resonance as it appears in the molecular systems like F2, O2, N2 (with impact in the environmental chemistry) or in polar compounds like C-F (specific to ecotoxicology) or in the reactions that imply a competition between the exchange in the hydrogen or halogen (e.g. HF); the typical quantum results that have been recorded in the biosynthesis of antibiotics; the aromaticity feature of molecules and macro-molecules, now extended to the nanostructures. All these cutting-edge cases of molecular sciences, along many others relating the chemical structure and reactivity have to find their proper atomic based quantum pattern for being controlled and designed as the society demanding bio-, eco- or pharmaco- logical actions.
This is why the present IJMS special issue dedicated on how “atoms in molecules and atoms in nanostructures” synergistically behave toward chemical reactivity and biological activity is equally envisaged for presenting the most advanced computational and/or experimental works reporting and/or modeling new or fundamental/paradigmatic molecules and nanostructures. It aims to steep across Mathematical, Physical and Quantum Chemistry tools for providing a unified view of the atomic manifestation in molecule and nanostructure realms.
Dr. Mihai V. Putz
- chemical bonding
- reactivity indices
- topological indices
- computational chemistry
- molecular and nanostructure design
- nanostructure synthesis