Open-Shell Systems for Functional Materials

Dear Colleagues,

For a past few decades, many reports about open-shell systems, such as polynuclear metal complexes and anti-aromatic systems, have been actively investigated in the field of chemistry. Those systems usually involve complicated electronic structures that are constructed by metal–metal (d-d), metal–ligands (d-p), p-p interactions, and so on. However, they often bring many interesting and noble physical functionalities, such as magnetism, non-linear optics, electron conductivity, as well as chemical functionalities, such as catalytic and redox properties. In addition, it has been revealed that biological systems utilize open-shell systems, such as the Mn cluster in photosystem II and the 4Fe-4S cluster in electron transfer proteins, by controlling their electronic structures well. In this way, open-shell systems are widely noticed from the viewpoint of fundamental studies on their peculiar characteristics, applications to materials, as well as an understanding of the biological functions. From these reasons, an elucidation of the relationships among electronic structures, molecular structures, and physical properties is currently a quite important subject.

In recent years, on the other hand, direct predictions of such electronic structures, molecular structures, and physical properties of those open-shell systems are fairly realized by progress in computers and computational methods. In this sense, theoretical calculations are now one of the powerful tools for understanding such systems. However, these systems are, in a sense, still challenging subjects because they are usually large and orbitally-degenerated systems with localized electron spins (localized orbitals).

From these points of view, in this Special Issue, we focus on recent developments, advances and future prospects of open-shell systems. We welcome contributions from both experimental and theoretical researchers, as well as cooperative studies between theories and experiments. Topics to be discussed cover a broad range of fields concerning open-shell systems, from basic theory in quantum theory, fundamental material science, applications in functional materials and biosystems, etc. We also welcome the intersectional area between material science and biomolecular science.

Prof. Yasutaka Kitagawa
Prof. Ryohei Kishi
Prof. Masayoshi Nakano
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. 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.