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Theoretical and Computational Methods in Transition Metal Compounds for Technological, Biological/Biomedical and Catalytic Applications

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

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 395

Special Issue Editors

Department of Chemical Sciences (DiSC), University of Padova, Via F. Marzolo 1, 35131 Padova, Italy
Interests: chemical modelling
Special Issues, Collections and Topics in MDPI journals
Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università degli Studi di Palermo, Palermo, Italy
Interests: DFT computational methods; spectroscopy; bond analysis; chemical kinetics; inorganic complexes
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Transition metal compounds are essential parts of several technological applications, in the form of optical display and sensors, energy conversion devices, batteries and storage devices. As catalysts, they are widely used in different industries—for example, in emissions control devices in automobiles. Moreover, several proteins and enzymes contain transition metals and play important roles in biological systems. Finally, in recent years, these compounds have found their position in different biomedical applications as diagnostic and radiopharmaceutical agents and modern therapeutics.

The presence of transition metal ions provides unique properties to these compounds, such as a versatile coordination geometry due to the different oxidation states or redox transfer/electron shuttling. Moreover, the optical, magnetic and electronic properties of these molecular systems can be fine-tuned using metals. Thus, an accurate ab initio description of transition metal compounds can prove to be extremely challenging using theoretical methods. Despite this, robust and predictive theoretical approaches are necessary, on the one hand, to understand and rationalize different trends and behaviors, while, on the other hand, computational results will provide essential information to experimentalists in order to design and then drive synthetic efforts towards systems with well-tailored and tunable properties.

This Special Issue aims to cluster the theoretical and computational research in the field of ab initio modeling of transition metal compounds. The main goals are to illustrate and discuss the recent theoretical/computational approaches in order to investigate the distinctive properties of these systems. Particular attention will be focused on theoretical approaches devoted to these areas:

1) Technological applications (optical, storage, energy conversion);
2) Industrial/catalytic applications;
3) Biological and biomedical applications.

Dr. Silvia Carlotto
Dr. Girolamo Casella
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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.


  • theoretical and computational methods
  • DFT and beyond DFT methods
  • ab initio calculations
  • transition metal complexes
  • catalysis
  • biological environmental
  • biomedical agents
  • technological applications

Published Papers

There is no accepted submissions to this special issue at this moment.
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