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

Institutions

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

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Exploring the Core Concepts of Quantum Chemistry: A Comprehensive Review

Paul W. Ayers, Yilin Zhao
ChemRxiv
History and advancements in chemistry
article

Exploring the Core Concepts of Quantum Chemistry: A Comprehensive Review

Paul W. Ayers, Yilin Zhao
article en

Abstract

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.

ChemRxiv
McMaster University (CA)
Canada Research Chairs, Alliance de recherche numérique du Canada, Natural Sciences and Engineering Research Council of Canada
Openalex Percentile: Top 80%
History and advancements in chemistry
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.

Exploring the Core Concepts of Quantum Chemistry: A Comprehensive Review — Paul W. Ayers, Yilin Zhao · ChemRxiv (2025) | TGRS Research Map | TGRS