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: 20 February 2026 | Viewed by 540
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
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Keywords
- organic chemistry
- biochemistry
- density functional theory
- coupled cluster theory
- free radicals
- reaction mechanisms
- transition states
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