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Quantum Reports
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Selected Papers from the 17th V.A. Fock Meeting on Theoretical,...
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Selected Papers from the 17th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry

A special issue of Quantum Reports (ISSN 2624-960X).

Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 10022

Special Issue Editors

Prof. Dr. Richard Dronskowski

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Guest Editor
Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, D-52056 Aachen, Germany
Interests: quantum chemistry; solid-state chemistry; solid-state physics; crystallography
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Elena Besley

E-Mail Website
Guest Editor
School of Chemistry, The University of Nottingham, University Park, Nottingham NG7 2RD, UK
Interests: development of theoretical and computational methods to prediction of materials properties; computational modelling of the behaviour, properties and manipulation of nanomaterials; electrostatic interactions and self-assembly; gas storage and interactions in porous solids
Dr. Andrei L. Tchougréeff

E-Mail Website
Guest Editor
1. Institute of Inorganic Chemistry, RWTH Aachen, D-52056 Aachen, Germany
2. A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of Russian Academy of Science, 119071 Moscow, Russia
Interests: quantum chemistry; quantum theory of molecules and solids; catalysis; chemical bonding; analytical theory
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear colleagues,

This Special Issue will publish selected papers from the 17 th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry (http://www.qcc.ru/fock/htdocs//meeting.en.php), which will be held on 23-27 August 2021 in the Yaroslav-the-Wise Novgorod State University, Novgorod The Great, Northwestern Federal District, Russia.

Fock Meetings on Theoretical, Quantum and Computational chemistry is a series of events launched in the year 1998 to celebrate the 100th anniversary of Prof. Vladimir A. Fock of St. Petersburg (Leningrad) State University - the creator of the Hartree-Fock approximation for many-fermion wave functions underlying entire areas of molecular and solid state quantum chemistry, materials science and nuclear physics. Since then, these meetings have been held on an either annual or biannual basis in different Russian cities and have been gathering largely theoretical chemists, but also theoretically thinking experimentalists from Russia, other states of the former Soviet Union and other countries.

The scope of the meetings includes all aspects of theoretical, quantum and computational chemistry either fundamental or applied to specific problems of materials science, drug design, chemical technology etc.

Prof. Dr. Richard Dronskowski
Prof. Dr. Elena Besley
Dr. Andrei L. Tchougréeff
Guest Editors

Manuscript Submission Information

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. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short 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 thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Quantum Reports is an international peer-reviewed open access quarterly 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 1400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

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Published Papers (3 papers)

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Research

15 pages, 3058 KiB  
Article
Polarization in Quasirelativistic Graphene Model with Topologically Non-Trivial Charge Carriers
by Halina Grushevskaya and George Krylov
Quantum Rep. 2022, 4(1), 1-15; https://doi.org/10.3390/quantum4010001 - 27 Dec 2021
Cited by 3 | Viewed by 2596
Abstract
Within the earlier developed high-energy-k→·p→-Hamiltonian approach to describe graphene-like materials, the simulations of band structure, non-Abelian Zak phases and the complex conductivity of graphene have been performed. The quasi-relativistic graphene model with a number of flavors (gauge [...] Read more.
Within the earlier developed high-energy-k→·p→-Hamiltonian approach to describe graphene-like materials, the simulations of band structure, non-Abelian Zak phases and the complex conductivity of graphene have been performed. The quasi-relativistic graphene model with a number of flavors (gauge fields) NF=3 in two approximations (with and without a pseudo-Majorana mass term) has been utilized as a ground for the simulations. It has been shown that Zak-phases set for the non-Abelian Majorana-like excitations (modes) in graphene represent the cyclic Z12 and this group is deformed into a smaller one Z8 at sufficiently high momenta due to a deconfinement of the modes. Simulations of complex longitudinal low-frequency conductivity have been performed with a focus on effects of spatial dispersion. A spatial periodic polarization in the graphene models with the pseudo Majorana charge carriers is offered. Full article
(This article belongs to the Special Issue Selected Papers from the 17th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry)
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67 pages, 2116 KiB  
Article
Structure of the Active Nanocomplex of Antiviral and Anti-Infectious Iodine-Containing Drug FS-1
by Gulnara Abd-Rashidovna Yuldasheva, Assel Kurmanaliyeva and Aleksandr Ilin
Quantum Rep. 2021, 3(4), 746-812; https://doi.org/10.3390/quantum3040047 - 13 Dec 2021
Cited by 2 | Viewed by 2757
Abstract
Chromatographic analysis shows that the ionic nanostructured complex of the FS-1 drug contains nanocomplexes of α-dextrin with a size of ~40–48 Å. Based on good agreement between the UV spectra of the model structures and the experimental spectrum of the FS-1 drug, the [...] Read more.
Chromatographic analysis shows that the ionic nanostructured complex of the FS-1 drug contains nanocomplexes of α-dextrin with a size of ~40–48 Å. Based on good agreement between the UV spectra of the model structures and the experimental spectrum of the FS-1 drug, the structure of the active FS-1 nanocomplex is proposed. The structure of the active centers of the drug in the dextrin ring was calculated using the quantum-chemical approach DFT/B3PW91. The active centers, i.e., a complex of molecular iodine with lithium halide (I), a binuclear complex of magnesium and lithium containing molecular iodine, triiodide (II), and triiodide (III), are located inside the dextrin helix. The polypeptide outside the dextrin helix forms a hydrogen bond with dextrin in Complex I and coordinates the molecular iodine in Complex II. It is revealed that the active centers of the FS-1drug can be segregated from the dextrin helix and form complexes with DNA nucleotide triplets. The active centers of the FS-1 drug are only segregated on specific sections of DNA. The formation of a complex between the DNA nucleotide and the active center of FS-1 is a key stage in the mechanisms of anti-HIV, anti-coronavirus (Complex I) and antibacterial action (Complex II). Full article
(This article belongs to the Special Issue Selected Papers from the 17th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry)
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7 pages, 272 KiB  
Article
Microscopic Dynamic Mechanism of Irreversible Thermodynamic Equilibration of Crystals
by Anatoly Yu. Zakharov and Maxim A. Zakharov
Quantum Rep. 2021, 3(4), 724-730; https://doi.org/10.3390/quantum3040045 - 1 Nov 2021
Cited by 3 | Viewed by 3415
Abstract
The dynamics of free and forced vibrations of a chain of particles are investigated in a harmonic model taking into account the retardation of interactions between atoms. It is found that the retardation of interactions between particles leads to the non-existence of stationary [...] Read more.
The dynamics of free and forced vibrations of a chain of particles are investigated in a harmonic model taking into account the retardation of interactions between atoms. It is found that the retardation of interactions between particles leads to the non-existence of stationary free vibrations of the crystal lattice. It is shown that in the case of a stable lattice, forced vibrations, regardless of the initial conditions, pass into a stationary regime. A non-statistical dynamic mechanism of the irreversible thermodynamic equilibration is proposed. Full article
(This article belongs to the Special Issue Selected Papers from the 17th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry)
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