Symmetries in Quantum Nano-Chemistry (from Structure to Properties, Observability and Functions)

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (16 February 2022) | Viewed by 3397

Special Issue Editor


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Guest Editor
1. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timisoara, Str. Pestalozzi 16, 300115 Timisoara, Romania
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
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Special Issue Information

Dear Colleagues,

Symmetry is a driving force of Nature. It means equilibrium and tension. It features space-time curvatures, quantum information, states algebra, and the structure and properties of matter in isolated and open systems. Symmetry is formalized in mathematical groups, functions, orbitals, types of interactions, the properties of molecules, degrees of freedom, and in entropy–negentropy transformations; it characterizes order, chaos, fractalizations of structures, networks, and their patterned graphs. At present there is increasing clearness that symmetry, perhaps along with statistics, acts as a silent potential of matter, quanta, and energies. Its insights have always offered the way to make leaps in science and technology, while merging with the quantum information at the level of atoms, molecules, solid states, and nanomaterials at large, and may be the key to a unified understanding of the next level of quantum theory in general and of quantum nanochemistry in particular. The present Special Issue therefore aims to gather some of the current challenging research explorations in turning the scholastic quantum chemistry “to the earth”, however by further inherent complexification through its nano-design, properties, observation, and functionalization of certain symmetries/breaking symmetries into the intelligent nano-chemistry readiness level. The topics of interest include but are not limited to:

  • Many-body structure of atoms, molecules, and solid states;
  • Quanta, quantization, and low-dimensional systems;
  • Opto-quantum interaction, dynamics, and correlations;
  • Molecular symmetry, chemical graph theory, and nano-design;
  • Functional nano-materials and spectroscopy;
  • Symmetry-breaking and quasi-particles;
  • Quantum linear algebra, operators, and chemical bonding entanglement;
  • Quantum logics and molecular computation;
  • Quantum information and artificial intelligence;
  • Chemical spin-reactivity, approximation methods, and observability.

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

Published Papers (1 paper)

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Review

39 pages, 6816 KiB  
Review
Symmetry and Combinatorial Concepts for Cyclopolyarenes, Nanotubes and 2D-Sheets: Enumerations, Isomers, Structures Spectra & Properties
by Krishnan Balasubramanian
Symmetry 2022, 14(1), 34; https://0-doi-org.brum.beds.ac.uk/10.3390/sym14010034 - 28 Dec 2021
Cited by 4 | Viewed by 2497
Abstract
This review article highlights recent developments in symmetry, combinatorics, topology, entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials such as circumscribed-cyclopolyarenes and their heterocyclic analogs, carbon and heteronanotubes and heteronano wires, as well as tessellations of cyclopolyarenes, for example, kekulenes, [...] Read more.
This review article highlights recent developments in symmetry, combinatorics, topology, entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials such as circumscribed-cyclopolyarenes and their heterocyclic analogs, carbon and heteronanotubes and heteronano wires, as well as tessellations of cyclopolyarenes, for example, kekulenes, septulenes and octulenes. We establish that the generalization of Sheehan’s modification of Pólya’s theorem to all irreducible representations of point groups yields robust generating functions for the enumeration of chiral, achiral, position isomers, NMR, multiple quantum NMR and ESR hyperfine patterns. We also show distance, degree and graph entropy based topological measures combined with techniques for distance degree vector sequences, edge and vertex partitions of nanomaterials yield robust and powerful techniques for thermochemistry, bond energies and spectroscopic computations of these species. We have demonstrated the existence of isentropic tessellations of kekulenes which were further studied using combinatorial, topological and spectral techniques. The combinatorial generating functions obtained not only enumerate the chiral and achiral isomers but also aid in the machine construction of various spectroscopic and ESR hyperfine patterns of the nanomaterials that were considered in this review. Combinatorial and topological tools can become an integral part of robust machine learning techniques for rapid computation of the combinatorial library of isomers and their properties of nanomaterials. Future applications to metal organic frameworks and fullerene polymers are pointed out. Full article
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