Special Issue "Quantum Information in Molecular Structures and Nanosystems"


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: http://www.mvputz.iqstorm.ro/
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


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).


  • 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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Displaying article 1-3
p. 15468-15506
by  and
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
Show/Hide Abstract | Cited by 4 | PDF Full-text (5339 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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p. 13358-13373
by , , ,  and
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
Show/Hide Abstract | Cited by 2 | PDF Full-text (3807 KB) | HTML Full-text | XML Full-text | Supplementary Files
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
p. 4157-4188
by  and
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
Show/Hide Abstract | Cited by 7 | PDF Full-text (1023 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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Last update: 28 July 2014

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