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Special Issue "Quantum Information in Molecular Structures and Nanosystems"

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Theoretical Chemistry".

Deadline for manuscript submissions: closed (15 June 2014)

Special Issue Editor

Guest Editor
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
Website | E-Mail
Fax: +40 256 592620
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science

Special Issue Information

Dear Colleagues,

Due to the current tremendous demand for new functional and non-toxic chemical compounds and materials for everyday life and technology, pharmacy and environmental prevention, energy harvesting, etc., the cross-fertilization of natural disciplines such as mathematics, physics, chemistry, and biology should be applied using inter- and trans-disciplinary approaches with an aim of optimizing the design–synthesis–application process : From polycyclic aromatic hydrocarbons to fullerenes, from sol-gel techniques to graphenic sheets, from topological defects to phase transitions, from chemical reactivity to biological activity and to eco-toxicity of a given target molecule or of a class of similar compounds. Manifested properties of concerned molecules and nanostructures are basically controlled, predicted and functionalized by employing the basic quantum structure principles and of allied properties regarding evolution, transfer and interaction of electrons and atoms in molecules, biomolecules, and of their nano-aggregates. Quantum-nano-information becomes therefore the true playground by which the qualitative-quantitative conceptual-functional “jump” rather than “just progress” may be achieved aiming for the betterment of life in the long run, and, in the interim, analyzing functional molecular integrated-systems for special applications (e.g. deposition, transferring, amplifying, converting and controlling the macro-material information through their nano-molecular structural properties). The objective of this Special Issue is in gathering the basic, as well as frontier approaches, of quantum information and molecular topology for single, ribbon and extended nano-molecular systems, in reciprocal equilibrium and dynamics, already synthesized or virtually designed.

Dr. Dr. Habil. Mihai V. Putz
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. 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. Molecules 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 1800 CHF (Swiss Francs).


Keywords

  • quantum information theory, shapes of atoms-in-molecules
  • new chemical bonding paradigms
  • nanostructures and topological defects
  • reactivity and topological indices
  • crystallography; computational chemistry
  • molecular and nanostructure design
  • nanostructure synthesis and quantum characterization
  • aromaticity

Published Papers (3 papers)

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Research

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Open AccessArticle Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis
Molecules 2014, 19(9), 13358-13373; doi:10.3390/molecules190913358
Received: 16 June 2014 / Revised: 31 July 2014 / Accepted: 14 August 2014 / Published: 29 August 2014
Cited by 3 | PDF Full-text (3807 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF,
[...] Read more.
We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, δρ(r)/δv(r′), decays rapidly for the distance, |r−r′|. This exemplifies that the principle suggested by Kohn and Prodan holds even for finite systems: the cause of NEM is destructive interference among electron density amplitudes. In addition, we examined double-well model systems, which have low-lying degenerate levels. In this case, there are two types of LRF: the cases of the half-filled and of full-filled in low-lying degenerate levels. The response for the former is delocalized, while that of the later is localized. These behaviors of model systems are discussed in relation to the molecular systems’ counterparts, H2, He22+, and He2 systems. We also see that NEM holds for the dissociated limit of H2, of which the mechanism is similar to that of the insulating state of solids as suggested by Kohn. We also examined LRF of alanine tripeptide system as well as butane and butadiene molecules, showing that NEM of the polypeptide system is caused by sp3 junctions at Cα atoms that prevent propagation of amplitudes of LRF, which is critically different from that of NEM for finite and infinite homogeneous systems. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
Open AccessArticle Bondonic Effects in Group-IV Honeycomb Nanoribbons with Stone-Wales Topological Defects
Molecules 2014, 19(4), 4157-4188; doi:10.3390/molecules19044157
Received: 23 February 2014 / Revised: 26 March 2014 / Accepted: 27 March 2014 / Published: 3 April 2014
Cited by 8 | PDF Full-text (1023 KB) | HTML Full-text | XML Full-text
Abstract
This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems;
[...] Read more.
This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems; and (ii) by modeling a class of honeycomb defective structures starting from graphene, the carbon-based reference case, and then generalizing the treatment to Si (silicene), Ge (germanene), Sn (stannene) by using the fermionic two-degenerate statistical states function in terms of electronegativity. The honeycomb nanostructures present η-sized Stone-Wales topological defects, the isomeric dislocation dipoles originally called by authors Stone-Wales wave or SWw. For these defective nanoribbons the bondonic formalism foresees a specific phase-transition whose critical behavior shows typical bondonic fast critical time and bonding energies. The quantum transition of the ideal-to-defect structural transformations is fully described by computing the caloric capacities for nanostructures triggered by η-sized topological isomerisations. Present model may be easily applied to hetero-combinations of Group-IV elements like C-Si, C-Ge, C-Sn, Si-Ge, Si-Sn, Ge-Sn. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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Review

Jump to: Research

Open AccessReview Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems
Molecules 2014, 19(10), 15468-15506; doi:10.3390/molecules191015468
Received: 2 July 2014 / Revised: 21 August 2014 / Accepted: 10 September 2014 / Published: 26 September 2014
Cited by 4 | PDF Full-text (5339 KB) | HTML Full-text | XML Full-text
Abstract
In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and
[...] Read more.
In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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