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Recent Advances in Density Functional Theory (DFT): Theory, Simulations and...
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Recent Advances in Density Functional Theory (DFT): Theory, Simulations and Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 2407

Special Issue Editor

Prof. Dr. Ali H. Reshak

E-Mail Website
Guest Editor
Physics Department, College of Science, University of Basrah, Basrah 61004, Iraq
Interests: DFT; structure; optical properties; transport properties; thermoelectric properties; catalysts properties

Special Issue Information

Dear Colleagues,

Density functional theory (DFT) is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. This is due to the pragmatic observation that it is less computationally intensive than other methods with similar accuracy. Over the past decade, developments of computational technology around density functional theory (DFT) calculations have considerably increased the system sizes which can be practically simulated. DFT has been widely used in condensed matter physics, chemistry, material science and biology to predict and interpret the behaviour of complex systems at the atomic scale.

We welcome all reviews and research articles concerning density functional theory. This Special Issue mainly focuses on, but is not limited to: density functional theory (DFT) calculations; advances in theoretical methods; chemical applications; calculations on new substances.

Prof. Dr. Ali H. Reshak
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • DFT
  • structure
  • optical properties
  • thermoelectric properties
  • transport properties
  • catalysts properties

Published Papers (2 papers)

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Research

38 pages, 17640 KiB  
Article
Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights
by Ahmed H. Bakheit and Hamad M. Alkahtani
Molecules 2023, 28(19), 6859; https://doi.org/10.3390/molecules28196859 - 28 Sep 2023
Cited by 1 | Viewed by 1186
Abstract
This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound’s orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing [...] Read more.
This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound’s orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule’s spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal’s inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound’s structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein’s active site. Molecular dynamics simulations reveal the compound’s influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins. Full article
(This article belongs to the Special Issue Recent Advances in Density Functional Theory (DFT): Theory, Simulations and Applications)
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13 pages, 2540 KiB  
Article
Evolutionary Algorithm-Based Crystal Structure Prediction of CuxZnyOz Ternary Oxides
by Mikhail S. Kuklin and Antti J. Karttunen
Molecules 2023, 28(16), 5986; https://doi.org/10.3390/molecules28165986 - 10 Aug 2023
Viewed by 835
Abstract
Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides. In that context, we investigated the structural characteristics and thermodynamics of Cu [...] Read more.
Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides. In that context, we investigated the structural characteristics and thermodynamics of CuxZnyOz ternary oxides to map their experimental feasibility. We combined evolutionary crystal structure prediction and quantum chemical methods to investigate potential CuxZnyOz ternary oxides. The USPEX algorithm and density functional theory were used to screen over 4000 crystal structures with different stoichiometries. When comparing compositions with non-magnetic CuI ions, magnetic CuII ions, and mixed CuI-CuII compositions, the magnetic Cu2Zn2O4 system is thermodynamically the most favorable. At ambient pressures, the thermodynamically most favorable ternary crystal structure is still 2.8 kJ/mol per atom higher in Gibbs free energy compared to experimentally known binary phases. The results suggest that thermodynamics of the hypothetical CuxZnyOz ternary oxides should also be evaluated at high pressures. The predicted ternary materials are indirect band gap semiconductors. Full article
(This article belongs to the Special Issue Recent Advances in Density Functional Theory (DFT): Theory, Simulations and Applications)
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