Special Issue "Atoms in Molecules and in Nanostructures"

Guest Editor
Dr. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Chemistry Department-West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania
Website: http://www.mvputz.iqstorm.ro/
E-Mail:
Interests: quantum physical chemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science

Dear Colleagues,

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
Guest Editor

Submission

All manuscripts should be submitted to ijms@mdpi.org with a copy to the Guest Editor. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. The International Journal of Molecular Sciences is an international peer-reviewed Open Access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this Open Access journal is 1000 CHF per accepted paper.

• atoms-in-molecules
• chemical bonding
• nanostructures
• reactivity indices
• topological indices
• crystallography
• computational chemistry
• molecular and nanostructure design
• nanostructure synthesis
• aromaticity