Computational Studies on Bioinspired Transition-Metal-Based Catalysts

Dear Colleagues,

The relevance of oxidation and reduction reactions in biology cannot be overstated, driving essential processes such as respiration, metabolism, and photosynthesis. They are central to energy production, the detoxification of harmful substances, and the regulation of cellular processes. Enzymes like cytochrome P450, hemoglobin, and nitrogenase catalyze these reactions with remarkable efficiency and selectivity.

A variety of bioinspired metal complexes based on iron, copper, manganese, molybdenum, tungsten, and nickel are capable of catalyzing a variety of oxidation and reduction reactions such as oxygen reduction, water oxidation, proton and CO₂ reduction, organic molecule transformation, and energy conversion processes, often using ligands like porphyrins, phthalocyanines, and nonporphyrinic tetradentate N4 ligands. By mimicking the mechanisms of biological catalysts, these artificial complexes offer potential applications in energy production, environmental remediation, or pharmaceutical synthesis.

Computational studies play a crucial role in understanding the reactivity of metal complexes and in designing new and more efficient catalysts. Through quantum and molecular mechanical calculations, researchers can investigate reaction mechanisms, predict the properties of catalysts, and optimize their performance. By integrating theory and experiment, computational studies contribute to the advancement of bioinspired catalysis and the realization of its potential for addressing pressing societal challenges.

This Special Issue aims to attract research work about new advances in the computational modelling of bioinspired reactions catalyzed by transition metal complexes, as well as their electronic structure characterization and design. The scope includes, but is not limited to, the following:

• Computational chemistry;
• Quantum mechanics;
• QM/MM;
• Density Functional Theory (DFT);
• Catalysis;
• Reaction mechanism;
• Electronic structure analysis.

Dr. Ferran Acuña-Parés
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. Physchem is an international peer-reviewed open access quarterly 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 1000 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.

• bioinspired transition metal
• oxidation and reduction reactions
• computational chemistry
• quantum mechanics
• QM/MM
• density functional theory (DFT)
• catalysis
• reaction mechanism
• electronic structure analysis