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Symmetry
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Advances in Computational Chemistry on Symmetry/Asymmetry Biological Active Organic/Inorganic Molecules
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Advances in Computational Chemistry on Symmetry/Asymmetry Biological Active Organic/Inorganic Molecules

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

Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 5244

Special Issue Editors

Prof. Dr. Anastasios Keramidas

E-Mail Website
Guest Editor
Department of Chemistry, University of Cyprus, Nicosia 1678, Cyprus
Interests: interaction of metal ions with para-quinones/semiquinones/hydroquinones; focusing on metal-ligand pH, temperature and/or photoinduced electron transfer, the selective chemical or photochemical wate
Dr. Manos Vlasiou

E-Mail Website
Guest Editor
Department of Life and Health Sciences, University of Nicosia, Nicosia 2417, Cyprus
Interests: CADD; medicinal inorganic chemistry; structural dynamics; density functional theory; molecular dynamics simulations
Dr. Kyriaki S. Pafiti

E-Mail Website
Guest Editor
Department of Life and Health Sciences, University of Nicosia, Nicosia 2417, Cyprus
Interests: biopolymers; materials; CADD; DFT
Special Issues, Collections and Topics in MDPI journals
Dr. Charis Kalyvas

E-Mail Website
Guest Editor
Department of Life and Health Sciences, University of Nicosia, Nicosia 2417, Cyprus
Interests: GC-MSMS; spectroscopy; inorganic chemistry

Special Issue Information

Dear Colleagues,

I am pleased to inform you about a new Special Issue in Symmetry. The area of interest of this Special Issue covers the broad and multidisciplinary subject of computational chemistry. Special interest will be given to the advances in this scientific field, covering DTF and MO studies on biologically active molecules. More specifically, we will target advances, research studies, mini-reviews, reviews, and letters on symmetrical and asymmetrical organic or mixed organic-inorganic molecules. I hope that you will find the area of the Special Issue interesting and suitable for publication.

Prof. Dr. Anastasios Keramidas
Dr. Manos Vlasiou
Dr. Kyriaki S. Pafiti
Dr. Charis Kalyvas
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. Symmetry 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 2400 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

  • symmetry
  • asymmetry
  • density functional theory
  • molecular orbital analysis

Published Papers (2 papers)

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Research

16 pages, 7027 KiB  
Article
Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective
by Dolores García-Toral, Raúl Mendoza-Báez, Ernesto Chigo-Anota, Antonio Flores-Riveros, Víctor M. Vázquez-Báez, Gregorio Hernández Cocoletzi and Juan Francisco Rivas-Silva
Symmetry 2022, 14(5), 964; https://doi.org/10.3390/sym14050964 - 09 May 2022
Cited by 4 | Viewed by 1824
Abstract
Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All [...] Read more.
Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All nanostructures, (n,0) BPNT (n = 5–8, 10, 12, 14) and (n,n) BPNT (n = 3–11), were optimized minimizing the total energy, assuming a non-magnetic nature and a total charge neutrality. Results show that the BPNT diameter size increases linearly with the chiral index “n” for both chiralities. According to the global molecular descriptors, the (3,3) BPNT is the most stable structure provided that it shows the largest global hardness value. The low chirality (5,0) BPNT has a strong electrophilic character, and it is the most conductive system due to the small |HOMO-LUMO| energy gap. The chemical potential and electrophilicity index in the zigzag-type BPNTs show remarkable chirality-dependent behavior. The increase in diameter/chirality causes a gradual decrease in the |HOMO-LUMO| energy gap for the zigzag BPNTs; however, in the armchair-type BPNTs, a phase transition is generated from a semiconductor to a conductor system. Therefore, the nanostructures investigated in this work may be suggested for both electrical and biophysical applications. Full article
(This article belongs to the Special Issue Advances in Computational Chemistry on Symmetry/Asymmetry Biological Active Organic/Inorganic Molecules)
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13 pages, 1089 KiB  
Article
QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index
by Zoiţa Mărioara Berinde
Symmetry 2021, 13(12), 2359; https://doi.org/10.3390/sym13122359 - 08 Dec 2021
Cited by 7 | Viewed by 2764
Abstract
The molar refraction, polarizability, and refractive index for a series of monocarboxylic, dicarboxylic, and unsaturated monocarboxylic acids, having a symmetric or asymmetric structure, were investigated by the application of quantitative structure property relationship (QSPR) technique. We used a linear regression method and a [...] Read more.
The molar refraction, polarizability, and refractive index for a series of monocarboxylic, dicarboxylic, and unsaturated monocarboxylic acids, having a symmetric or asymmetric structure, were investigated by the application of quantitative structure property relationship (QSPR) technique. We used a linear regression method and a single molecular descriptor, the ZEP topological index, calculated in a simple manner, with the help of weighted electronic distances, and also calculated on the basis of the chemical structure of the molecules. The high-quality performance and predictive ability of the QSPR models obtained were validated by means of specific validation techniques: y-randomization test, the leave-one-out cross validation procedure, and external validation. The investigated properties are well modeled (with r2 > 0.99) by the ZEP index, using the regression analysis as a statistical tool for developing reliable QSPR models. Our approach provides an alternative technique to the existing additive methods for predicting the molar refraction and polarizability of carboxylic acids, which is essentially based on the summation of atom and/or functional group contributions or bond contributions, and of some correction increments. Full article
(This article belongs to the Special Issue Advances in Computational Chemistry on Symmetry/Asymmetry Biological Active Organic/Inorganic Molecules)
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