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Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2025

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 1716

Special Issue Editor

Prof. Dr. Athanassios C. Tsipis

E-Mail Website
Guest Editor
Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 45110 Ioannina, Greece
Interests: DFT; catalysis; anticancer drugs; photodynamic therapy; photophysical properties; intermolecular interactions; metallaromaticity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue of Molecules is dedicated to recent advances in inorganic chemistry, and comprises a selection of papers by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section. While contributions from other authors will also be considered, this Special Issue focuses primarily on highlighting recent investigations conducted in the laboratories of our Section’s EBMs, providing an attractive open access platform for the publication of research data pertaining to inorganic chemistry.

Prof. Dr. Athanassios C. Tsipis
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

  • inorganic chemistry
  • coordination chemistry
  • main-group chemistry
  • bioinorganic chemistry
  • solid-state chemistry
  • organometallic compounds
  • inorganic cluster chemistry
  • metal-based assemblies
  • inorganic anions
  • inorganic materials
  • theoretical inorganic chemistry

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Published Papers (3 papers)

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Research

16 pages, 5651 KiB  
Article
Surface-Dependent Isotopic Adsorption of CO on α-Al2O3: Role of Weak Interactions and Zero-Point Energy
by Qun Yang, Xiyue Cheng, Qian Xu and Shuiquan Deng
Molecules 2025, 30(9), 2067; https://doi.org/10.3390/molecules30092067 - 6 May 2025
Viewed by 367
Abstract
Carbon isotopes, particularly 13C, are critical for applications in food authentication, biomedical diagnostics, and metabolic research; however, their efficient separation remains challenging due to their low natural abundance. This study investigates the adsorption behavior of 12CO and 13CO on various [...] Read more.
Carbon isotopes, particularly 13C, are critical for applications in food authentication, biomedical diagnostics, and metabolic research; however, their efficient separation remains challenging due to their low natural abundance. This study investigates the adsorption behavior of 12CO and 13CO on various low-index α-Al2O3 surfaces as a strategy for isotope separation. Density functional theory (DFT) calculations with D3 (BJ) dispersion corrections were employed to optimize surface models for five representative α-Al2O3 facets. Nine adsorption configurations were systematically evaluated by optimizing geometric structures, computing adsorption enthalpies with zero-point energy corrections, and performing Bader charge and charge density difference analyses to elucidate interfacial interactions. The results reveal that CO preferentially adsorbs in a vertical configuration via its carbon end at Al sites, with the (0001) surface exhibiting the lowest surface energy and most favorable adsorption characteristics. Furthermore, we found that facets with lower surface energy not only facilitate stronger CO adsorption but also demonstrate pronounced adsorption enthalpy differences between 12CO and 13CO, driven by vibrational zero-point energy disparities. These findings highlight the potential of low adsorption enthalpy surfaces, particularly (0001), (011¯2), and (112¯0), for enhancing isotope separation efficiency, providing valuable insights for the design of advanced separation materials. Full article
(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2025)
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14 pages, 3439 KiB  
Article
Synthesis and Characterisation of Multivariate Metal–Organic Frameworks for Controlled Doxorubicin Absorption and Release
by Ahmed Ahmed, Andrey Bezrukov, Debobroto Sensharma, Ciaran O’Malley, Michael J. Zaworotko, Davide Tiana and Constantina Papatriantafyllopoulou
Molecules 2025, 30(9), 1968; https://doi.org/10.3390/molecules30091968 - 29 Apr 2025
Viewed by 530
Abstract
The development of drug carriers with efficient absorption and controlled delivery properties is crucial for advancing medical treatments. Metal–organic frameworks (MOFs) with tunable porosity and a large surface area represent a promising class of materials for this application. Among them, NUIG4 stands out [...] Read more.
The development of drug carriers with efficient absorption and controlled delivery properties is crucial for advancing medical treatments. Metal–organic frameworks (MOFs) with tunable porosity and a large surface area represent a promising class of materials for this application. Among them, NUIG4 stands out as a biocompatible MOF that exhibits exceptionally high doxorubicin (Dox) absorption (1995 mg dox/g NUIG4) and pH-controlled release properties. In this study, we report the synthesis and characterisation of multivariate MOFs (MV-NUIG4), which are analogues of NUIG4 that maintain the same topology while incorporating different functional groups within their framework. Eight new MV-NUIG4 MOFs have been synthesised through in situ reactions of the corresponding 4-aminobenzoic acid derivative with 4-formylbenzoic acid. The compounds were thoroughly characterised using a range of techniques, including powder X-ray diffraction, infrared spectroscopy, 1H-NMR, and single-crystal X-ray crystallography. The experimental ratio of the reagents and ligand precursors for the synthesis of MV-NUIG4 MOFs matched the ratio of the linkers in the final products. These structures incorporate additional functional groups, such as methyl and hydroxyl, in varying ratios. Computational modelling was used to provide further insight into the crystal structure of the MOFs, revealing a random distribution of the functional groups in the framework. The Dox absorption and release capacity of all analogues were studied, and the results revealed that all analogues displayed high drug absorption in the range of 1234–1995 mg Dox/g MOF. Furthermore, the absorption and release rates of the drug are modulated by the ratio of functional groups, providing a promising approach for controlling drug delivery properties in MOFs. Full article
(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2025)
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18 pages, 4071 KiB  
Article
Can We Unambiguously Define the Dipole Moment of Molecules in the Condensed Phase?
by Imre Bakó and Szilvia Pothoczki
Molecules 2025, 30(7), 1539; https://doi.org/10.3390/molecules30071539 - 30 Mar 2025
Viewed by 680
Abstract
Various theoretical methods were applied and evaluated to determine the dipole moment of polar protic (methanol, ethanol) and aprotic (acetonitrile, pyridine, acetone) dipoles in the crystal phase. In mono-alcohols, the dipole moment is influenced by the hydrogen bonding (H-bonding) environment, similarly to earlier [...] Read more.
Various theoretical methods were applied and evaluated to determine the dipole moment of polar protic (methanol, ethanol) and aprotic (acetonitrile, pyridine, acetone) dipoles in the crystal phase. In mono-alcohols, the dipole moment is influenced by the hydrogen bonding (H-bonding) environment, similarly to earlier findings with liquid water. Using localization techniques without considering the effect of neighboring molecules gives similar results for the dipole moment of mono-alcohols than those obtained from the polarized continuum model (PCM). However, the PCM for polar aprotic molecules provides significantly different dipole moment values compared to localization methods. Our results clearly show that the magnitude of the dipole moment in the condensed phase cannot be unambiguously determined. Full article
(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2025)
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