Computational Approaches to Reaction Mechanisms
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 769
Editor
Special Issue Information
Dear Colleagues,
This Special Issue focuses on recent advances in computational approaches for studying chemical reaction mechanisms. Contributions exploring quantum chemical calculations, molecular simulations, and data-driven methods for understanding reaction pathways and reactivity are welcome. The aim is to provide mechanistic insight that supports reaction design, prediction, and development across organic, catalytic, and related areas of chemistry.
Dr. Kaveh Farshadfar
Guest Editor
Manuscript Submission Information
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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-anonymized 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.
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Keywords
- computational chemistry
- reaction mechanisms
- density functional theory
- machine learning
- molecular modeling
- structure–reactivity relationships
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