Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
6.4
3.2
Journals
Materials
Special Issues
Materials Science Advancements Through Density Functional Theory
materials-logo
Submit to Special Issue Submit Abstract to Special Issue Review for Materials Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Materials Science Advancements Through Density Functional Theory

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: 20 June 2026 | Viewed by 1111

Special Issue Editors

Dr. Agnieszka Kącka-Zych

E-Mail Website1 Website2
Guest Editor
Department of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland
Interests: cycloaddition reaction; density functional theory; molecular electron density theory; reaction mechanism; organic synthesis; bioactive compounds
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Luis R. Domingo

E-Mail Website
Guest Editor
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, 46100 Valencia, Spain
Interests: cycloaddition reaction; density functional theory; molecular electron density theory; reaction mechanism
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Quantum chemical calculations have become a very useful tool in modern chemistry, and they are currently used by researchers in various fields. A great advantage of using computational quantum chemistry is the possibility of describing reaction mechanisms that are not experimentally feasible to perform, but the data provided guarantees the great reliability of the presented data. Moreover, they are the only source of information about the structure and energy of transition states. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace their use in predicting unknown reactions. Nowadays, calculations develop the unknown reactions, catalyst design, and the exploration of synthetic routes to complex molecules before often laborious, costly, and time-consuming experimental investigations.

This Special Issue on “Materials Science Advancements Through Density Functional Theory” covers the quantum chemical calculations in different fields. In particular, we invite researchers to publish their theoretical research and combine theoretical and experimental articles as well as properties, biological activities, and molecular docking. The submissions of review articles written by experts in this field will also be appreciated.

Dr. Agnieszka Kącka-Zych
Prof. Dr. Luis R. Domingo
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 250 words) can be sent to the Editorial Office for assessment.

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. Materials 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 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

  • density functional theory
  • molecular electron density theory
  • organic synthesis
  • bioactive compounds
  • electronic structure
  • docking survey
  • reaction mechanism

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

22 pages, 4733 KB  
Article
Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective
by Agnieszka Kącka-Zych and Luis R. Domingo
Materials 2025, 18(24), 5675; https://doi.org/10.3390/ma18245675 (registering DOI) - 17 Dec 2025
Abstract
Thermal [2+2] cycloaddition (22CA) reactions of perfluorobicyclo[2.2.0]hex-1(4)-ene (PFBHE) and bicyclo[2.2.0]hex-1(4)-ene (BHE) with ethylene, benzene and styrene were investigated through the Molecular Electron Density Theory (MEDT) at the UM06-2X/6-311G(d,p) level in benzene. Scrutiny of the DFT-based reactivity indices indicates that the presence of the [...] Read more.
Thermal [2+2] cycloaddition (22CA) reactions of perfluorobicyclo[2.2.0]hex-1(4)-ene (PFBHE) and bicyclo[2.2.0]hex-1(4)-ene (BHE) with ethylene, benzene and styrene were investigated through the Molecular Electron Density Theory (MEDT) at the UM06-2X/6-311G(d,p) level in benzene. Scrutiny of the DFT-based reactivity indices indicates that the presence of the eight fluorines in PFBHE notably expands the electrophilic nature of this species, participating in polar reactions. These 22CAs proceed through a stepwise mechanism, while the non-polar 22CA reaction of BHE with ethylene requires high energy around 26.6 kcal·mol−1, the polar 22CA reaction of PFBHE with styrene requires a low activation energy of 13.2 kcal·mol−1. The polar 22CA reaction of PFBHE with benzene presents the highest activation energy, 28.3 kcal·mol−1, because of the loss of its aromatic character. Scrutiny of the electron localization function (ELF) at the TSs associated with the first step points that the creation of the C1–C3 bond set about, while that at the TSs associated with the ring-closure means that the creation of the C2–C4 bond has not started yet. At the end, a Relative Interacting Atomic Energy (RIAE) study of these thermal 22CA processes shows that while at the non-polar TS1a-I both interacting frameworks are electronically destabilized, at the polar TS1a-IV, the hefty global electron density transfer (GEDT) goes ahead towards PFBHE, causing a strong electronic stabilization of this framework, markedly reducing the RIAE activation energy. Full article
(This article belongs to the Special Issue Materials Science Advancements Through Density Functional Theory)
►▼ Show Figures

Graphical abstract

15 pages, 2834 KB  
Article
A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study
by Przemysław Woliński, Ewa Dresler and Radomir Jasiński
Materials 2025, 18(23), 5312; https://doi.org/10.3390/ma18235312 - 25 Nov 2025
Viewed by 300
Abstract
The kinetic aspects and molecular mechanism of the thermal decomposition of nitroalkyl phosphates were evaluated on the basis of DFT quantum-chemical calculations at the ωb97xd/6-311G(d,p) (PCM) level of theory. These reactions were found to proceed via a single-step mechanism with a six-membered transition [...] Read more.
The kinetic aspects and molecular mechanism of the thermal decomposition of nitroalkyl phosphates were evaluated on the basis of DFT quantum-chemical calculations at the ωb97xd/6-311G(d,p) (PCM) level of theory. These reactions were found to proceed via a single-step mechanism with a six-membered transition state. This mechanism is similar to the mechanism of the elimination reaction of carboxylic acids from their esters. However, this is not a pericyclic mechanism. BET studies have shown that migration of hydrogen takes place before the breaking of the C-O bond. The effect of substituents on the nitroalkyl moiety of the ester on the reaction kinetics was also explored. Based on the obtained results, this mechanism can be proposed as general for a wider group of compounds. Full article
(This article belongs to the Special Issue Materials Science Advancements Through Density Functional Theory)
►▼ Show Figures

Figure 1

16 pages, 9679 KB  
Article
Effects of Surface Rearrangement on H and O Adsorption on Cu and Pd Nanoparticles
by Nadezhda Vladimirovna Dokhlikova, Andrey Konstantinovich Gatin, Sergey Yurievich Sarvadiy, Ekaterina Igorevna Rudenko, Dinara Tastaibek, Polina Konstantinovna Ignat’eva and Maxim Vyacheslavovich Grishin
Materials 2025, 18(21), 5047; https://doi.org/10.3390/ma18215047 - 5 Nov 2025
Viewed by 399
Abstract
Atomic effects determining the adsorption of hydrogen and oxygen atoms on (111), (100), (110), and (211) surfaces of Cu and Pd have been studied using quantum chemical simulations. The deformation of the (111) and (100) surfaces during adatom bonding enhances the bond strength [...] Read more.
Atomic effects determining the adsorption of hydrogen and oxygen atoms on (111), (100), (110), and (211) surfaces of Cu and Pd have been studied using quantum chemical simulations. The deformation of the (111) and (100) surfaces during adatom bonding enhances the bond strength at active sites with high coordination numbers. In contrast, the deformation of the (110) and (211) surfaces does not exhibit a strong tendency. The atomic contribution of the nearest-neighbor environment depends on the square magnitude of the interaction matrix element, Vad2. A high Vad2 value increases the proportion of repulsive interactions within the metal adsorption complexes, leading to a decrease in the coordination number of the most stable adsorption site. Full article
(This article belongs to the Special Issue Materials Science Advancements Through Density Functional Theory)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-3
Back to TopTop