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

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

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