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Information-Theoretic Approaches to Atoms-in-Molecules

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Information Theory, Probability and Statistics".

Deadline for manuscript submissions: closed (31 July 2020) | Viewed by 2157

Special Issue Editor


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Guest Editor
Department of Chemistry & Physics, Mount Saint Vincent University, 166 Bedford Hwy, Halifax, NS B3M 2J6, Canada
Interests: theoretical chemistry and biochemistry; electronic structure; mitochondrial biophysics; theoretical biophysics

Special Issue Information

Dear Colleagues,

This Issue will focus on methods that employ information theory in the largest sense in the context of atomic and molecular science. All classical and quantum information theoretic aspects are welcome. Examples of areas that will be included in this Special Issue will include but will not be limited to the use of Shannon’s information theoretic techniques in quantum chemistry; in crystallography; and in the informational treatment of nucleic acids sequences and amino acids sequences in proteins and in mathematical chemistry, in addition to quantum information and quantum computing.

Prof. Dr. Chérif F. Matta
Guest Editor

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. Entropy 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 2600 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.

Keywords

  • Maxwell demon
  • Shannon information theory
  • Quantum information
  • Cubits
  • Information content of chemical graphs
  • Information content of biomacromolecules
  • Information physics
  • Quantum thermodynamics
  • Microscopic reversibility
  • Time arrow
  • Electron density distributions

Published Papers (1 paper)

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Research

20 pages, 338 KiB  
Article
Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants
by Roman F. Nalewajski
Entropy 2020, 22(7), 749; https://doi.org/10.3390/e22070749 - 07 Jul 2020
Cited by 6 | Viewed by 1846
Abstract
The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and [...] Read more.
The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and interacting subsystems in the model donor-acceptor reactive system are compared and configurations of the mutually-closed and -open equidensity orbitals are tackled. The density matrices for subsystems in reactive complexes are used to describe the entangled molecular fragments and electron communications in donor-acceptor systems which determine the entropic multiplicity and composition of chemical bonds between reactants. Full article
(This article belongs to the Special Issue Information-Theoretic Approaches to Atoms-in-Molecules)
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