Download Python for Chemistry: An introduction to Python algorithms, Simulations, and Programing for Chemistry

Python for Chemistry: An introduction to Python algorithms, Simulations, and Programing for Chemistry book pdf download. 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.

Table of Contents

  • 1. Understanding Python Functions for Chemistry
  • 2. Computations in Chemistry with NumPy
  • 3. Interpolation, Physico-chemical Constants, and Units with SciPy
  • 4. SymPy for Symbolic Computations in Chemistry
  • 5. Interactive Plotting of Physico-chemical Data with Matplotlib
  • 6. Introduction to Cheminformatics with RDKit
  • 7. ChemFormula for Atomic and Molecular Data
  • 8. Chemlib for Physico-chemical Parameters
  • 9. ChemPy for Computations in Chemistry
  • 10. Mendeleev Package For Atomic and Ionic Data
  • 11. Computations of Parameters of Electrolytes with PyEQL
  • 12. STK Module for Molecular Structures

eBook details

  • Author (s): Dr. M. Kanagasabapathy
  • Year of publication: 2023
  • Publisher: BPB Publications
  • Writing language: English
  • ISBN: 9789355517951, 9789355517975
  • Number of pages: 390 pages
  • Book format: PDF
  •  File size: 5 MB
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