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Python for Chemistry: An introduction to Python algorithms, Simulations, and Programing for Chemistry (English Edition)
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COP 152388
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A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical manner.
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- A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical mannerKey Features● Understand the core Python functions and algorithms for the computation of chemical parameters.● Learn how to use Cheminformatics modules to process and analyze elemental data and molecular structures.● Get familiar with the algorithms for numerical and symbolic computations.DescriptionPython 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.By the end of the 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.What you will learn● 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.Who this book is forThis book is for Chemists, Chemical Engineers, Material Scientists, Bio-chemists, Biotechnologists, and Physicists. Students of Chemistry, Chemical Engineering, Materials Chemistry, Biochemistry, Biotechnology, and Physics will find this book resourceful.Table of Contents1. Understanding Python Functions for Chemistry2. Computations in Chemistry with NumPy3. Interpolation, Physico-chemical Constants, and Units with SciPy4. SymPy for Symbolic Computations in Chemistry5. Interactive Plotting of Physico-chemical Data with Matplotlib6. Introduction to Cheminformatics with RDKit7. ChemFormula for Atomic and Molecular Data8. Chemlib for Physico-chemical Parameters9. ChemPy for Computations in Chemistry10. Mendeleev Package For Atomic and Ionic Data11. Computations of Parameters of Electrolytes with PyEQL12. STK Module for Molecular Structures
| Publisher | BPB Publications |
| Publication date | March 20, 2023 |
| Language | English |
| Print length | 368 pages |
| ISBN-10 | 9355517971 |
| ISBN-13 | 978-9355517975 |
| Item Weight | 1.28 pounds (580 grams) |
| Dimensions | 7.5 x 0.83 x 9.25 inches (19.1 x 2.1 x 23.5 cm) |
Who Should Buy?
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Chemistry Students
Ideal for chemistry students seeking to apply Python programming for simulations and data analysis in their projects.
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Research Scientists
Beneficial for research scientists who wish to utilize Python for algorithm development and enhancing computational methods.
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Educators
Perfect for educators looking to incorporate programming into their chemistry curriculum through practical, engaging exercises.
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Complete Beginners
Not suitable for those without prior programming experience; the content may be too advanced to grasp easily.
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ventajas
- Great for beginner programmers
- Useful for chemistry simulations
- Clear and understandable explanations
- Engaging examples and exercises
- Helpful for academic and research work
Contras
- Some advanced topics are briefly covered.
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COP 152388
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características y beneficios
- Gentle introduction to Python programming for chemists.
- Focus on practical algorithms and simulations.
- Covers data analysis in various chemistry branches.
- Includes Numpy for chemical data analysis.
- Utilizes SymPy and Matplotlib for symbolic calculations and plotting.
- Ideal for students and professionals in chemistry and related fields.
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