Advances in Computational Chemistry for Reaction Mechanisms

Dear Colleagues,

Recent developments in computational chemistry have significantly advanced the study of reaction mechanisms, providing a deeper understanding of experimental results and revealing the key factors influencing chemical reactions. This is particularly useful for investigating short-lived intermediates that cannot be observed experimentally, providing a molecular-level perspective which complements traditional methods. Additionally, the integration of artificial intelligence (AI) has greatly accelerated computational algorithms, expanding the insights derived from computational chemistry and enabling chemists to approach chemical processes from a novel perspective.

This Special Issue on “Advances in Computational Chemistry for Reaction Mechanisms” seeks high-quality works focusing on reaction mechanistic studies with the help of computational chemistry. The topics include, but are not limited to, computational modeling on reaction mechanisms, catalyst design, prediction of enantioselectivity, machine learning applications for chemical reactions, and automated transition-state search algorithms, among others.

Dr. Kai Chen
Dr. Abing Duan
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. Processes 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 2400 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.