Treffer: Python in Chemistry: Physicochemical Tools

Title:
Python in Chemistry: Physicochemical Tools
Authors:
Fedor V. Ryzhkov, Yuliya E. Ryzhkova, Michail N. Elinson
Source:
Processes, Vol 11, Iss 2897, p 2897 (2023)
Publisher Information:
MDPI AG
Publication Year:
2023
Collection:
Directory of Open Access Journals: DOAJ Articles
Subject Terms:
Python, computational chemistry, thermodynamics, kinetics, quantum chemistry, molecular mechanics, Chemical technology, TP1-1185, Chemistry, QD1-999
Document Type:
Fachzeitschrift article in journal/newspaper
Language:
English
Relation:
https://www.mdpi.com/2227-9717/11/10/2897; https://doaj.org/toc/2227-9717; https://doaj.org/article/69ca1a55d0e84d72927f1bd3c05b5c0d
DOI:
10.3390/pr11102897
Availability:
https://doi.org/10.3390/pr11102897
https://doaj.org/article/69ca1a55d0e84d72927f1bd3c05b5c0d
Accession Number:
edsbas.2F646695
Database:
BASE

Weitere Informationen

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.