Exploring the Core Concepts of Quantum Chemistry: A Comprehensive Review
Quantum chemistry can be defined as the use of quantum mechanics to model molecular systems, with a primary focus on understanding the electronic structure within low-energy chemical phenomena. While many important open questions remain, quantum chemistry can now be considered a mature scientific field. Nonetheless, many researchers, particularly those new to quantum chemistry or working at the intersection of quantum chemistry and other scientific disciplines, often face challenges in grasping the core principles, terminology, and computational methods. This short review provides an overview of key concepts in quantum chemistry, adhering to the framework of quantum mechanics' basic postulates, and offers a valuable resource for both newcomers and seasoned practitioners seeking to deepen their understanding of quantum chemistry.
Authors
- Paul W. Ayers (ORCID: https://orcid.org/0000-0003-2605-3883)
- Yilin Zhao (ORCID: https://orcid.org/0000-0003-1250-2764)
Institutions
- McMaster University (CA)
Publication Details
- Journal
- ChemRxiv
- Published
- 2025-08-20
- DOI
- https://doi.org/10.26434/chemrxiv-2025-cqfdq
- Primary Topic
- History and advancements in chemistry
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Canada Research Chairs
- Alliance de recherche numérique du Canada
- Natural Sciences and Engineering Research Council of Canada