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. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Chemistry Department-West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania
Phone: +40 256 592633
Fax: +40 256 592620
Interests: quantum physical chemistry; 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
Article: Spectral Inverse Quantum (Spectral-IQ) Method for Modeling Mesoporous Systems: Application on Silica Films by FTIR
Int. J. Mol. Sci. 2012, 13(12), 15925-15941; doi:10.3390/ijms131215925
Received: 26 September 2012; in revised form: 19 November 2012 / Accepted: 22 November 2012 / Published: 28 November 2012| Cited by 1 | PDF Full-text (560 KB) | HTML Full-text | XML Full-text
Int. J. Mol. Sci. 2012, 13(11), 15420-15446; doi:10.3390/ijms131115420
Received: 10 October 2012; in revised form: 2 November 2012 / Accepted: 6 November 2012 / Published: 21 November 2012| Cited by 1 | PDF Full-text (2386 KB) | HTML Full-text | XML Full-text
Article: On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness
Int. J. Mol. Sci. 2012, 13(2), 2160-2175; doi:10.3390/ijms13022160
Received: 31 December 2011; in revised form: 6 February 2012 / Accepted: 7 February 2012 / Published: 17 February 2012| Cited by 3 | PDF Full-text (245 KB) | HTML Full-text | XML Full-text
Int. J. Mol. Sci. 2012, 13(1), 1066-1094; doi:10.3390/ijms13011066
Received: 30 September 2011; in revised form: 4 January 2012 / Accepted: 5 January 2012 / Published: 19 January 2012| PDF Full-text (353 KB) | HTML Full-text | XML Full-text
Int. J. Mol. Sci. 2011, 12(12), 9354-9368; doi:10.3390/ijms12129354
Received: 15 September 2011; in revised form: 7 November 2011 / Accepted: 24 November 2011 / Published: 14 December 2011| Cited by 19 | PDF Full-text (262 KB) | HTML Full-text | XML Full-text | Supplementary Files
Int. J. Mol. Sci. 2011, 12(11), 7934-7949; doi:10.3390/ijms12117934
Received: 31 August 2011; in revised form: 24 October 2011 / Accepted: 7 November 2011 / Published: 15 November 2011| Cited by 6 | PDF Full-text (462 KB) | HTML Full-text | XML Full-text
Article: First Principles Study on the Electronic Properties of Zn64Sb64−xTex Solid Solution (x = 0, 2, 3, 4)
Int. J. Mol. Sci. 2011, 12(5), 3162-3169; doi:10.3390/ijms12053162
Received: 29 March 2011; in revised form: 25 April 2011 / Accepted: 4 May 2011 / Published: 13 May 2011| Cited by 2 | PDF Full-text (396 KB) | HTML Full-text | XML Full-text
Int. J. Mol. Sci. 2010, 11(11), 4227-4256; doi:10.3390/ijms11114227
Received: 23 August 2010; in revised form: 11 October 2010 / Accepted: 21 October 2010 / Published: 28 October 2010| Cited by 8 | PDF Full-text (509 KB) | HTML Full-text | XML Full-text
Int. J. Mol. Sci. 2010, 11(4), 1269-1310; doi:10.3390/ijms11041269
Received: 26 January 2010; in revised form: 8 March 2010 / Accepted: 8 March 2010 / Published: 26 March 2010| Cited by 2 | PDF Full-text (567 KB) | HTML Full-text | XML Full-text
Last update: 26 February 2014