Download or read book Python for Chemists written by Kiyoto Aramis Tanemura and published by American Chemical Society. This book was released on 2022-08-24 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Data Science in Chemistry written by Thorsten Gressling and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-11-23 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Python for Chemists written by Christian Hill and published by Cambridge University Press. This book was released on 2023-10-26 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Python for Chemistry written by Dr. M. Kanagasabapathy and published by BPB Publications. This book was released on 2023-03-20 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Teaching Programming Across the Chemistry Curriculum written by Ashley Ringer McDonald and published by ACS Symposium. This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Sponsored by the ACS Division of Chemical Education."

Download or read book Computational Quantum Chemistry written by Charles M. Quinn and published by Elsevier. This book was released on 2002-02-28 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Download or read book An Introduction to Python Programming for Scientists and Engineers written by Johnny Wei-Bing Lin and published by Cambridge University Press. This book was released on 2022-07-07 with total page 767 pages. Available in PDF, EPUB and Kindle. Book excerpt: Textbook that uses examples and Jupyter notebooks from across the sciences and engineering to teach Python programming.

Download or read book Chemical and Biomedical Engineering Calculations Using Python written by Jeffrey J. Heys and published by John Wiley & Sons. This book was released on 2017-01-10 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Elegant SciPy written by Juan Nunez-Iglesias and published by "O'Reilly Media, Inc.". This book was released on 2017-08-11 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: Welcome to Scientific Python and its community. If you’re a scientist who programs with Python, this practical guide not only teaches you the fundamental parts of SciPy and libraries related to it, but also gives you a taste for beautiful, easy-to-read code that you can use in practice. You’ll learn how to write elegant code that’s clear, concise, and efficient at executing the task at hand. Throughout the book, you’ll work with examples from the wider scientific Python ecosystem, using code that illustrates principles outlined in the book. Using actual scientific data, you’ll work on real-world problems with SciPy, NumPy, Pandas, scikit-image, and other Python libraries. Explore the NumPy array, the data structure that underlies numerical scientific computation Use quantile normalization to ensure that measurements fit a specific distribution Represent separate regions in an image with a Region Adjacency Graph Convert temporal or spatial data into frequency domain data with the Fast Fourier Transform Solve sparse matrix problems, including image segmentations, with SciPy’s sparse module Perform linear algebra by using SciPy packages Explore image alignment (registration) with SciPy’s optimize module Process large datasets with Python data streaming primitives and the Toolz library

Download or read book Quickstart Python written by Christoph Schäfer and published by Springer Nature. This book was released on 2021-12-08 with total page 61 pages. Available in PDF, EPUB and Kindle. Book excerpt: Christoph Schäfer introduces the great world of programming with Python and provides a quick introduction to independent script development. He points out how the programming language Python has established itself in recent years alongside MATLAB and R as a standard at scientific workplaces in research and development, and shows that the great popularity of Python is based on its easy extensibility: It is very easy to use modules from other developers in your own scripts and programs. In particular, the author presents the modules NumPy, SciPy and Matplotlib, which offer scientists and engineers a perfect development environment for scientific and technical computing, for applications in physics, chemistry, biology and computer science. Python is also used in the latest applications in the highly topical fields of Big Data Science and Machine Learning. The author: Dr. Christoph Schäfer teaches and researches in the Department of Computational Physics at the Institute of Astronomy and Astrophysics at the Eberhard Karls University of Tübingen. This Springer essential is a translation of the original German 1st edition essentials, Schnellstart Python by Christoph Schäfer, published by Springer Fachmedien Wiesbaden GmbH, part of Springer Nature in 2019. The translation was done with the help of artificial intelligence (machine translation by the service DeepL.com). A subsequent human revision was done primarily in terms of content, so that the book will read stylistically differently from a conventional translation. Springer Nature works continuously to further the development of tools for the production of books and on the related technologies to support the authors.

Download or read book Python for Quantum Chemistry written by Qiming Sun and published by Elsevier. This book was released on 2025-05-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry requires ever higher computational performance, with more and more sophisticated and dedicated Python scripts being required to solve challenging problems. Although resources for basic use of Python are widely (and often freely) available online and in literature, truly cohesive materials for advanced Python programming skills are lacking. Qiming Sun, a developer of the popular Python package PySCF, provides a comprehensive, end-to-end practical resource for researchers and engineers who have basic Python programming experiences chiefly in computational chemistry but want to take their use of the software forwards to the next level, the book provides an insightful exploration of Numpy, Pandas, and other data analysis tools. Readers will learn how to manage their Python computational projects in a professional way, with various tools and protocols for computational chemistry research and general scientific computing tasks exhibited and analysed from a technical perspective. Multiple programming paradigms including object-oriented, functional, meta-programming, dynamic, concurrent, and vector-oriented are illustrated in various technology scenarios allowing readers to properly use them to enhance their program projects. Readers will also learn how to use the presented optimization technologies to speed up their Python applications, even to the level as fast as a native C++ implementation. The applications of these technologies are then demonstrated using quantum chemistry Python applications. Python for Quantum Chemistry: A Full Stack Programming Guide is written primarily for graduate students, researchers and software engineers working primarily in the fields of theoretical chemistry, computational chemistry, condensed matter physics, material modelling, molecular simulations, and quantum computing.

Download or read book Learn Quantum Computing with Python and Q written by Sarah C. Kaiser and published by Simon and Schuster. This book was released on 2021-07-27 with total page 545 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn Quantum Computing with Python and Q# introduces quantum computing from a practical perspective. Summary Learn Quantum Computing with Python and Q# demystifies quantum computing. Using Python and the new quantum programming language Q#, you’ll build your own quantum simulator and apply quantum programming techniques to real-world examples including cryptography and chemical analysis. Purchase of the print book includes a free eBook in PDF, Kindle, and ePub formats from Manning Publications. About the technology Quantum computers present a radical leap in speed and computing power. Improved scientific simulations and new frontiers in cryptography that are impossible with classical computing may soon be in reach. Microsoft’s Quantum Development Kit and the Q# language give you the tools to experiment with quantum computing without knowing advanced math or theoretical physics. About the book Learn Quantum Computing with Python and Q# introduces quantum computing from a practical perspective. Use Python to build your own quantum simulator and take advantage of Microsoft’s open source tools to fine-tune quantum algorithms. The authors explain complex math and theory through stories, visuals, and games. You’ll learn to apply quantum to real-world applications, such as sending secret messages and solving chemistry problems. What's inside The underlying mechanics of quantum computers Simulating qubits in Python Exploring quantum algorithms with Q# Applying quantum computing to chemistry, arithmetic, and data About the reader For software developers. No prior experience with quantum computing required. About the author Dr. Sarah Kaiser works at the Unitary Fund, a non-profit organization supporting the quantum open-source ecosystem, and is an expert in building quantum tech in the lab. Dr. Christopher Granade works in the Quantum Systems group at Microsoft, and is an expert in characterizing quantum devices. Table of Contents PART 1 GETTING STARTED WITH QUANTUM 1 Introducing quantum computing 2 Qubits: The building blocks 3 Sharing secrets with quantum key distribution 4 Nonlocal games: Working with multiple qubits 5 Nonlocal games: Implementing a multi-qubit simulator 6 Teleportation and entanglement: Moving quantum data around PART 2 PROGRAMMING QUANTUM ALGORITHMS IN Q# 7 Changing the odds: An introduction to Q# 8 What is a quantum algorithm? 9 Quantum sensing: It’s not just a phase PART 3 APPLIED QUANTUM COMPUTING 10 Solving chemistry problems with quantum computers 11 Searching with quantum computers 12 Arithmetic with quantum computers

Download or read book The Python Book written by Rob Mastrodomenico and published by John Wiley & Sons. This book was released on 2022-01-13 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Python Book Discover the power of one of the fastest growing programming languages in the world with this insightful new resource The Python Book delivers an essential introductory guide to learning Python for anyone who works with data but does not have experience in programming. The author, an experienced data scientist and Python programmer, shows readers how to use Python for data analysis, exploration, cleaning, and wrangling. Readers will learn what in the Python language is important for data analysis, and why. The Python Book offers readers a thorough and comprehensive introduction to Python that is both simple enough to be ideal for a novice programmer, yet robust to be useful for those more experienced in the language. The book assists budding programmers to gradually increase their skills as they move through the book, always with an understanding of what they are covering and why it is useful. Used by major companies like Google, Facebook, Instagram, Spotify, and more, Python promises to remain central to the programming landscape for years to come. Containing a thorough discussion of Python programming topics like variables, equalities and comparisons, tuple and dictionary data types, while and for loops, and if statements, readers will also learn: How to use highly useful Python programming libraries, including Pandas and Matplotlib How to write Python functions and classes How to write and use Python scripts To deal with different data types within Python Perfect for statisticians, computer scientists, software programmers, and practitioners working in private industry and medicine, The Python Book will also be of interest to students in any of the aforementioned fields. As it assumes no programming experience or knowledge, the book is ideal for those who work with data and want to learn to use Python to enhance their work.

Download or read book Python Programming written by Irfan Turk and published by Createspace Independent Publishing Platform. This book was released on 2017-05-26 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is written as a reference text for teaching and learning Python as a computer programming course. It has 117 illustrative and instructive examples that include the solutions along with the codes. The book consists of three major parts. The fundamentals of the programming language are explained in the first part. Object-oriented programming and working with databases are discussed in the second part. The third part, which provides the essential topics for engineers and scientists, covers the following topics: - Matrix Algebra - Plotting Graphics - Symbolic Calculations - Introduction to Statistics - Numerical Methods - Digital Image Processing - Graphical User Interfaces.

Download or read book Python for Scientists written by John M. Stewart and published by Cambridge University Press. This book was released on 2017-07-20 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Scientific Python is taught from scratch in this book via copious, downloadable, useful and adaptable code snippets. Everything the working scientist needs to know is covered, quickly providing researchers and research students with the skills to start using Python effectively.

Download or read book Introduction To Time dependent Quantum Mechanics With Python written by Atanu Bhattacharya and published by World Scientific. This book was released on 2023-10-18 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Adventures in Python written by Craig Richardson and published by John Wiley & Sons. This book was released on 2015-02-16 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: The complete beginner's guide to Python, for young people who want to start today Adventures in Python is designed for 11-to 15-year olds who want to teach themselves Python programming, but don't know where to start. Even if you have no programming experience at all, this easy to follow format and clear, simple instruction will get you up and running quickly. The book walks you through nine projects that teach you the fundamentals of programming in general, and Python in particular, gradually building your skills until you have the confidence and ability to tackle your own projects. Video clips accompany each chapter to provide even more detailed explanation of important concepts, so you feel supported every step of the way. Python is one of the top programming languages worldwide, with an install base in the millions. It's a favourite language at Google, YouTube, the BBC, and Spotify, and is the primary programming language for the Raspberry Pi. As an open-source language, Python is freely downloadable, with extensive libraries readily available, making it an ideal entry into programming for the beginner. Adventures in Python helps you get started, giving you the foundation you need to follow your curiosity. Start learning Python at its most basic level Learn where to acquire Python and how to set it up Understand Python syntax and interpretation for module programming Develop the skills that apply to any programming language Python programming skills are invaluable, and developing proficiency gives you a head start in learning other languages like C++, Objective-C, and Java. When learning feels like fun, you won't ever want to stop – so get started today with Adventures in Python.