Quantum Chemical Approaches for Investigating Reaction Mechanisms in Organic Chemistry
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 31 May 2025 | Viewed by 263
Special Issue Editor
Special Issue Information
Dear Colleagues,
As you are aware, since the advent of quantum chemical calculations, it is now possible to study reaction mechanisms using such methods. Previously, this was challenging using experimental techniques, no less given that transition states were not ‘observable’, and only on some occasions were intermediates detectable. This Special Issue is therefore dedicated to how QM methods may be applied to studying the mechanisms of organic reactions. This is an inherently broad topic, and we indeed welcome diverse submissions. In this regard, we welcome submissions that make use of modern DFT functions, as well as higher-level CCSD(T) (or higher-level) methods (i.e., W1-W4), or composite Gn methods (e.g., G3-G4) for the computation of barrier heights of specific processes, or complete reaction mechanisms for reactions related to organic chemistry. I look forward to your submissions in this field.
Dr. Robert O'Reilly
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
- organic chemistry
- biochemistry
- density functional theory
- coupled cluster theory
- free radicals
- reaction mechanisms
- transition states
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue policies can be found here.
