Quantum Chemical Calculations of Molecular Reaction Processes, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 November 2025 | Viewed by 29
Special Issue Editors
Interests: computational chemistry; quantum chemical calculations
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; quantum chemical calculations
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Theoretical chemical calculations are becoming increasingly important in molecular science and are indispensable for elucidating complex chemical reaction processes and quantitatively predicting observations. The accuracy of quantum chemical calculations has been supported by developments in electronic state theory and the increasing speed of computers. In quantum chemical calculations for reactions, novel algorithms have been developed to reveal reaction pathways, and eventually artificial intelligence will be used to a great extent for molecular design.
In this Special Issue, we will feature papers that use quantum chemical calculations to reveal the reaction processes of molecules. As an open access journal, we will make the potential of quantum chemical calculations widely known to the world by publishing the latest results on using computers to understand the complex world of chemistry.
Dr. Naoki Kishimoto
Prof. Dr. Shiro Koseki
Guest Editors
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-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.
Keywords
- computational chemistry
- electronic structure
- MO theory
- DFT calculation
- reaction process
- Ab initio molecular dynamics
- molecular design
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Related Special Issue
- Quantum Chemical Calculations of Molecular Reaction Processes in Molecules (11 articles)
