Python in Chemistry: Physicochemical Tools

Python in Chemistry: Physicochemical Tools Full article

Journal

Processes
ISSN: 2227-9717

Output data

Year: 2023, Volume: 11, Number: 10, Article number : 2897, Pages count : DOI: 10.3390/pr11102897

Authors

Ryzhkov Fedor V. ¹ , Ryzhkova Yuliya E. ¹ , Elinson Michail N. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, 47 Leninsky Prospekt, 119991 Moscow, Russia

The popularity of the Python programming language in chemistry is growing every year. Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the preferred choice for solving chemical problems. It is widely used for kinetic and thermodynamic calculations, as well as in quantum chemistry and molecular mechanics. Python is used extensively for laboratory automation and software development. Data analysis and visualization in chemistry have also become easier with the libraries available in Python. The evolution of theoretical and computational chemistry is expected in the future, especially at intersections with other fields such as machine learning. This review presents tools developed for applications in kinetic, thermodynamic, and quantum chemistry, instruments for molecular mechanics, and laboratory equipment. Online courses that help scientists without programming experience adapt Python to their chemical problems are also listed.

Ryzhkov F.V. , Ryzhkova Y.E. , Elinson M.N.
Python in Chemistry: Physicochemical Tools
Processes. 2023. V.11. N10. 2897 . DOI: 10.3390/pr11102897 WOS Scopus OpenAlex

≡ Web of science:	WOS:001095147200001
≡ Scopus:	2-s2.0-85175142606
≡ OpenAlex:	W4387264978