Python For Chemistry
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Python For Chemists
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Author : Kiyoto Aramis Tanemura
language : en
Publisher: American Chemical Society
Release Date : 2022-08-24
Python For Chemists written by Kiyoto Aramis Tanemura and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-08-24 with Science categories.
Programming in Python empowers chemists to apply their domain knowledge to scales unreachable by manual effort. Learning Python is easy, but contextualizing chemical problems in Python is not always obvious. Readers of this primer develop the skill to identify problems in their research for which code may automate operations and scale a large volume of data or calculation. In addition, the authors shorten the time from “learning” to “using” Python through meaningful problem sets in Chapter One.
Python For Chemistry
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Author : Dr. M. Kanagasabapathy
language : en
Publisher: BPB Publications
Release Date : 2023-03-20
Python For Chemistry written by Dr. M. Kanagasabapathy and has been published by BPB Publications this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-03-20 with Computers categories.
A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical manner KEY 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. DESCRIPTION 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. 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 FOR This 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 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
Python For Chemists
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Author : Christian Hill
language : en
Publisher: Cambridge University Press
Release Date : 2023-10-26
Python For Chemists written by Christian Hill and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-26 with Science categories.
This accessible and self-contained guide provides a comprehensive introduction to the popular programming language, Python, with a focus on applications in chemistry and chemical physics. End of chapter problems are included throughout, with worked solutions available, and additional resources are provided on a companion website.
Introduction To Time Dependent Quantum Mechanics With Python
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Author : Atanu Bhattacharya
language : en
Publisher: World Scientific
Release Date : 2023-10-18
Introduction To Time Dependent Quantum Mechanics With Python written by Atanu Bhattacharya and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-18 with Science categories.
Computational spectroscopy and computational quantum chemical dynamics is a vast field in physical chemistry. Significant part of this field is developed based on the concepts of time-dependent quantum mechanics and its numerical implementations.This book gives an introduction to the Time-Dependent Quantum Chemistry for use with any introductory college/university course in optics, spectroscopy, kinetics, dynamics, or experimental physical chemistry or chemical physics of the kind usually taken by undergraduate and graduate students in physical chemistry. In this book, different concepts of time-dependent quantum mechanics are systematically presented by first giving emphasis on the contrasting viewpoint of classical and quantum mechanical motion of a particle, then by demonstrating the ways to find classical flavour in quantum dynamics, thereafter by formally defining the wavepacket which represents a quantum particle and finally by demonstrating numerical methods to explore the wavepacket dynamics in one dimension. Along with the analytical theory, accompanying Python chapters in this book take readers to a hands-on tour with Python programming by first giving them a quick introduction to the Python programming, then by introducing the position-space grid representation of the wavefunction, thereafter, by making them familiarized with the Fourier transform to represent the discretized wavefunction in momentum space, subsequently by showing the Python-based methodologies to express Hamiltonian operator in matrix form and finally by demonstrating the entire Python program which solves the wavepacket dynamics in one dimension under influence of time-independent Hamiltonian following split-operator approach.Rigorous class-testing of the presented lecture notes at the Indian Institute of Science, GITAM University and at NPTEL platform reveals that physical chemistry students, after thoroughly going through all chapters, not only develop an in-depth understanding of the wavepacket dynamics and its numerical implementations, but also start successfully writing their own Python code for solving any one dimensional wavepacket dynamics problem.
Chemical And Biomedical Engineering Calculations Using Python
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Author : Jeffrey J. Heys
language : en
Publisher: John Wiley & Sons
Release Date : 2017-01-10
Chemical And Biomedical Engineering Calculations Using Python written by Jeffrey J. Heys and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-01-10 with Technology & Engineering categories.
Presents standard numerical approaches for solving common mathematical problems in engineering using Python. Covers the most common numerical calculations used by engineering students Covers Numerical Differentiation and Integration, Initial Value Problems, Boundary Value Problems, and Partial Differential Equations Focuses on open ended, real world problems that require students to write a short report/memo as part of the solution process Includes an electronic download of the Python codes presented in the book
Quantum Chemistry And Computing For The Curious
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Author : Keeper L. Sharkey
language : en
Publisher: Packt Publishing Ltd
Release Date : 2022-05-20
Quantum Chemistry And Computing For The Curious written by Keeper L. Sharkey and has been published by Packt Publishing Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-05-20 with Mathematics categories.
Acquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packages Key Features • Be at the forefront of a quest for increased accuracy in chemistry applications and computing • Get familiar with some open source quantum chemistry packages to run your own experiments • Develop awareness of computational chemistry problems by using postulates of quantum mechanics Book Description Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you'll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry What you will learn • Understand mathematical properties of the building blocks of matter • Run through the principles of quantum mechanics with illustrations • Design quantum gate circuit computations • Program in open-source chemistry software packages such as Qiskit® • Execute state-of-the-art-chemistry calculations and simulations • Run companion Jupyter notebooks on the cloud with just a web browser • Explain standard approximations in chemical simulations Who this book is for Professionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computing
Data Science In Chemistry
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Author : Thorsten Gressling
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-11-23
Data Science In Chemistry written by Thorsten Gressling and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-23 with Technology & Engineering categories.
The ever-growing wealth of information has led to the emergence of a fourth paradigm of science. This new field of activity – data science – includes computer science, mathematics and a given specialist domain. This book focuses on chemistry, explaining how to use data science for deep insights and take chemical research and engineering to the next level. It covers modern aspects like Big Data, Artificial Intelligence and Quantum computing.
An Introduction To Python Programming For Scientists And Engineers
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Author : Johnny Wei-Bing Lin
language : en
Publisher: Cambridge University Press
Release Date : 2022-07-07
An Introduction To Python Programming For Scientists And Engineers written by Johnny Wei-Bing Lin and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-07 with Computers categories.
Textbook that uses examples and Jupyter notebooks from across the sciences and engineering to teach Python programming.
Data Science In Chemistry
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Author : Thorsten Gressling
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-11-23
Data Science In Chemistry written by Thorsten Gressling and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-23 with Technology & Engineering categories.
The ever-growing wealth of information has led to the emergence of a fourth paradigm of science. This new field of activity – data science – includes computer science, mathematics and a given specialist domain. This book focuses on chemistry, explaining how to use data science for deep insights and take chemical research and engineering to the next level. It covers modern aspects like Big Data, Artificial Intelligence and Quantum computing.
Numerical Methods In Chemical Engineering Using Python And Simulink
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Author : Nayef Ghasem
language : en
Publisher: CRC Press
Release Date : 2023-07-17
Numerical Methods In Chemical Engineering Using Python And Simulink written by Nayef Ghasem and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-17 with Technology & Engineering categories.
Numerical methods are vital to the practice of chemical engineering, allowing for the solution of real-world problems. Written in a concise and practical format, this textbook introduces readers to the numerical methods required in the discipline of chemical engineering and enables them to validate their solutions using both Python and Simulink. Introduces numerical methods, followed by the solution of linear and nonlinear algebraic equations. Deals with the numerical integration of a definite function and solves initial and boundary value ordinary differential equations with different orders. Weaves in examples of various numerical methods and validates solutions to each with Python and Simulink graphical programming. Features appendices on how to use Python and Simulink. Aimed at advanced undergraduate and graduate chemical engineering students, as well as practicing chemical engineers, this textbook offers a guide to the use of two of the most widely used programs in the discipline. The textbook features numerous video lectures of applications and a solutions manual for qualifying instructors.