Python for Chemistry

Python for Chemistry

eBook Details:

  • Paperback: 368 pages
  • Publisher: WOW! eBook (March 20, 2023)
  • Language: English
  • ISBN-10: 9355517971
  • ISBN-13: 978-9355517975

eBook Description:

Python for Chemistry: A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical manner

Python is a versatile and powerful computer language without a steep learning curve. It can be deployed to simulate various physicochemical parameters or to analyze complex molecular, bio-molecular, and crystalline structures.

The objective of this book is to give a gentle introduction to Python programming with relevant algorithms, iterations, and basic simulations from a chemist’s perspective. This book outlines the fundamentals of Python coding through the built-in functions, libraries, and modules as well as with a few selected external packages for physical/materials/inorganic/analytical/organic/ nuclear chemistry in terms of numerical, symbolic, structural, and graphical data analysis using the default, Integrated Development and Learning Environment. You will also learn about the Structural Elucidation of organic molecules and inorganic complexes with specific Cheminformatics modules. In addition to this, the book covers chemical data analysis with Numpy and also includes topics such as SymPy and Matplotlib for Symbolic calculations and Plotting.

  • To fetch elemental, nuclear, atomic or molecular data with list or dictionary functions
  • Understanding the algorithms for the computation of Thermodynamic, Electrochemical, Kinetics, Molecular and Spectral parameters
  • Stoichiometrical calculation of the reactant and product coefficients from Matrices
  • Symbolic computations with reference to Physical Chemistry
  • With Matplotlib package, interpretation and plotting of the analyzed data in the desired graphical format
  • With various cheminformatics modules, correlate the structure of complex and bulkier molecules

By the end of the Python for Chemistry book, you will be able to use Python as a graphical tool or a calculator for numerical and symbolic computations in the interdisciplinary areas of chemistry.

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