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 Python for Chemists written by Christian Hill and published by Cambridge University Press. This book was released on 2023-10-31 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: Accessible and self-contained guide to the programming language, Python, with a focus on applications in chemistry and chemical physics.
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 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 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 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 Introduction to Scientific Programming with Python written by Joakim Sundnes and published by . This book was released on 2020 with total page 157 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book offers an initial introduction to programming for scientific and computational applications using the Python programming language. The presentation style is compact and example-based, making it suitable for students and researchers with little or no prior experience in programming. The book uses relevant examples from mathematics and the natural sciences to present programming as a practical toolbox that can quickly enable readers to write their own programs for data processing and mathematical modeling. These tools include file reading, plotting, simple text analysis, and using NumPy for numerical computations, which are fundamental building blocks of all programs in data science and computational science. At the same time, readers are introduced to the fundamental concepts of programming, including variables, functions, loops, classes, and object-oriented programming. Accordingly, the book provides a sound basis for further computer science and programming studies.
Download or read book Computational Physics written by Mark E. J. Newman and published by Createspace Independent Publishing Platform. This book was released on 2013 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains the fundamentals of computational physics and describes the techniques that every physicist should know, such as finite difference methods, numerical quadrature, and the fast Fourier transform. The book offers a complete introduction to the topic at the undergraduate level, and is also suitable for the advanced student or researcher. The book begins with an introduction to Python, then moves on to a step-by-step description of the techniques of computational physics, with examples ranging from simple mechanics problems to complex calculations in quantum mechanics, electromagnetism, statistical mechanics, and more.
Download or read book Numerical Methods in Physics with Python written by Alex Gezerlis and published by Cambridge University Press. This book was released on 2023-07-31 with total page 705 pages. Available in PDF, EPUB and Kindle. Book excerpt: A standalone text on computational physics combining idiomatic Python, foundational numerical methods, and physics applications.
Download or read book Protein Modelling written by Andrew Gamble and published by Springer. This book was released on 2014-11-13 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.
Download or read book Python for the Lab written by Aquiles Carattino and published by . This book was released on 2020-10-11 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: Python for the Lab is the first book covering how to develop instrumentation software. It is ideal for researchers willing to automatize their setups and bring their experiments to the next level. The book is the product of countless workshops at different universities, and a carefully design pedagogical strategy. With an easy to follow and task-oriented design, the book uncovers all the best practices in the field. It also shows how to design code for long-term maintainability, opening the doors of fruitful collaboration among researchers from different labs.
Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2016-12-14 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Download or read book Think Python written by Allen B. Downey and published by "O'Reilly Media, Inc.". This book was released on 2015-12-02 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: If you want to learn how to program, working with Python is an excellent way to start. This hands-on guide takes you through the language a step at a time, beginning with basic programming concepts before moving on to functions, recursion, data structures, and object-oriented design. This second edition and its supporting code have been updated for Python 3. Through exercises in each chapter, youâ??ll try out programming concepts as you learn them. Think Python is ideal for students at the high school or college level, as well as self-learners, home-schooled students, and professionals who need to learn programming basics. Beginners just getting their feet wet will learn how to start with Python in a browser. Start with the basics, including language syntax and semantics Get a clear definition of each programming concept Learn about values, variables, statements, functions, and data structures in a logical progression Discover how to work with files and databases Understand objects, methods, and object-oriented programming Use debugging techniques to fix syntax, runtime, and semantic errors Explore interface design, data structures, and GUI-based programs through case studies
Download or read book Linear Scaling Techniques in Computational Chemistry and Physics written by Robert Zaleśny and published by Springer Science & Business Media. This book was released on 2011-03-21 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
Download or read book Computational Chemistry written by Jeremy Harvey and published by . This book was released on 2018-01-29 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt: The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study orresearch.Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through thebasic principles before showing a variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples.
Download or read book Machine Learning in Chemistry written by Hugh M. Cartwright and published by Royal Society of Chemistry. This book was released on 2020-07-15 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.
