Special Issue "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 (30 September 2021).

Special Issue Editors

Prof. Dr. Richard Dronskowski
E-Mail Website
Guest Editor
1. Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, D-52056 Aachen, Germany
2. Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic, Liuxian Blvd 7098, Shenzhen 518055, China
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 papers will be 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 1200 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.

Published Papers (1 paper)

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Research

Article
Microscopic Dynamic Mechanism of Irreversible Thermodynamic Equilibration of Crystals
Quantum Rep. 2021, 3(4), 724-730; https://doi.org/10.3390/quantum3040045 - 01 Nov 2021
Viewed by 357
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
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