Download or read book The Shape of Data in Chemistry written by Aurora Clark and published by Wiley. This book was released on 2025-11-24 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: An Advanced Textbook Introducing Graph Theory and Topological Data Analysis for Chemists Chemistry is at a tipping point where the integration with applied mathematics is dramatically expanding research paradigms, chemical models and theories. Methods that include graph theory, algebraic geometry, geometric topology and topological data analysis expand chemical insight by providing intuitive information extracted from complex chemistry data. Written by a world leader and pioneer in graph theory and topological analyses in chemistry, The Shape of Data in Chemistry is an advanced textbook that introduces the aforementioned topics to chemists so that they may identify patterns and correlations in data sets that span electronic structure, the statistical ensembles of molecules, colloids, and interfaces, as well as experimental measurement. Within detailed chapters that introduce core concepts and theoretical backgrounds, ‘real world’ examples are described that are supported by online data sets, Jupyter notebooks, and discussion on expanding chemistry concepts/models. Case study chapters are also presented throughout the text, highlighting applications of these methods in the study of chemical reaction networks, nanoporous materials, energy landscapes, and many others. Some of the topics and learning materials covered and included within the work are: Graph theory: descriptors of chemical graphs across scale, spectral graph theory, and dynamic properties of chemical graphs Topological data analysis: morse theory, topological spaces in chemistry, geometric measure theory, homology and persistence, stability and distance, and integration with machine learning A companion website hosts data sets and Jupyter notebooks to accompany the real-world examples and case studies presented throughout the book Example software input files for analyses with different codes are also included to aid in reader comprehension The Shape of Data in Chemistry serves as a forward-thinking and modern introduction to graph theory and topological analysis for researchers working at the intersection of chemistry, applied mathematics, and data science, as well as those in fields related to computational chemistry, materials science, physics and applied mathematics. Upper-level undergraduate and graduate students enrolled in courses that focus on data science in the physical sciences will also be able to use the work to gain an understanding of innovative topics related to their areas of study, while math students will find unique applications and domain expertise that inspire mathematical development.
Download or read book Functional and Shape Data Analysis written by Anuj Srivastava and published by Springer. This book was released on 2016-10-03 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook for courses on function data analysis and shape data analysis describes how to define, compare, and mathematically represent shapes, with a focus on statistical modeling and inference. It is aimed at graduate students in analysis in statistics, engineering, applied mathematics, neuroscience, biology, bioinformatics, and other related areas. The interdisciplinary nature of the broad range of ideas covered—from introductory theory to algorithmic implementations and some statistical case studies—is meant to familiarize graduate students with an array of tools that are relevant in developing computational solutions for shape and related analyses. These tools, gleaned from geometry, algebra, statistics, and computational science, are traditionally scattered across different courses, departments, and disciplines; Functional and Shape Data Analysis offers a unified, comprehensive solution by integrating the registration problem into shape analysis, better preparing graduate students for handling future scientific challenges. Recently, a data-driven and application-oriented focus on shape analysis has been trending. This text offers a self-contained treatment of this new generation of methods in shape analysis of curves. Its main focus is shape analysis of functions and curves—in one, two, and higher dimensions—both closed and open. It develops elegant Riemannian frameworks that provide both quantification of shape differences and registration of curves at the same time. Additionally, these methods are used for statistically summarizing given curve data, performing dimension reduction, and modeling observed variability. It is recommended that the reader have a background in calculus, linear algebra, numerical analysis, and computation.
Download or read book Shape in Chemistry written by Paul G. Mezey and published by Wiley-VCH. This book was released on 1993-08-26 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'Shape in Chemistry' looks at molecular shape from a unique perspective: It introduces the reader to the topological concepts and methods of precise shape characterization that are applicable for direct, non-visual description and analysis of general molecular shapes. The author provides a pictorial introduction to all the topological tools necessary for the subjects discussed. Mathematical description is also provided at an easily comprehensible level. New concepts are introduced beginning at the familiar level of stereochemistry and lead on to more advanced topological shape analysis methods. The structure of the book reflects the author's desire to bring the reader to an early appreciation of the power of topology in chemistry. After a brief review of the quantum chemical concept, the author compares the merits of visual, computer graphics methods and nonvisual, algorithmic shape analysis methods. The book ends with the concepts of approximate symmetry and various generalizations of symmetry. 'Shape in Chemistry' is surely destined to become standard reading in the field. It presents a valuable addition to the literature on shape and modeling of molecules for non-specialists organic, physical and medical chemists, researchers in various aspects of QSAR and pharmacological drug design and advanced undergraduate and graduate students.
Download or read book Shape in Chemistry written by Paul G. Mezey and published by New York : VCH. This book was released on 1993 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Chemistry of Rotational Isomers written by Michinori Oki and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rotation about the Carbon-Carbon single bond is generally regarded to be unrestricted. About 50 years ago, rotational isomers were found to exhibit optical activity: substituted biphenyl derivatives. However, the author has investigated other classes of compounds that have stable rotational isomers at room temperature. These compounds can serve as models for studying very weak intermolecular interactions, that are difficult to observe. Even diastereotopic groups show different chemical reactivity. From the contents: The "Free Rotation Concept" - Rotamer Populations - Barriers to Rotation - Reactivity of Rotational Isomers.
Download or read book The Journal of Industrial and Engineering Chemistry written by and published by . This book was released on 1923 with total page 1330 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Heterocyclic Chemistry written by Alan R. Katritzky and published by Elsevier. This book was released on 2010-08-24 with total page 1011 pages. Available in PDF, EPUB and Kindle. Book excerpt: Heterocyclic compounds play a vital role in the metabolism of living cells. Their practical applications range from extensive clinical use to fields as diverse as agriculture, photography, biocide formulation and polymer science. Written by leading scholars and industry experts, the Handbook of Heterocyclic Chemistry is thoroughly updated with over 50% new content. It has been rewritten with a new expanded author team, who have carefully distilled essential information on the reactivity, structure and synthesis of heterocycles from the 2008 major reference work Comprehensive Heterocyclic Chemistry III. To bring the work up to date the author team have also added new synthetic examples and structures, key applications and new references from 2008-2010. Contains more than 1500 clearly drawn structures and reactions. The highly systematic coverage given to the subject makes this one of the most authoritative single-volume accounts of modern heterocyclic chemistry available and should be useful reference for those teaching a heterocyclic course. Covers the structure, reactivity and synthesis of all heterocyclic compounds as distilled from the larger 15-volume reference work Saves researchers time when they require important information on heterocycles--speeding them to thousands of clearly drawn chemical structures and pertinent reviews by leading experts Features 35% new material to compliment the completely revised text
Download or read book Data Assimilation for the Earth System written by Richard Swinbank and published by Springer Science & Business Media. This book was released on 2003-10-31 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Data assimilation is the combination of information from observations and models of a particular physical system in order to get the best possible estimate of the state of that system. The technique has wide applications across a range of earth sciences, a major application being the production of operational weather forecasts. Others include oceanography, atmospheric chemistry, climate studies, and hydrology. Data Assimilation for the Earth System is a comprehensive survey of both the theory of data assimilation and its application in a range of earth system sciences. Data assimilation is a key technique in the analysis of remote sensing observations and is thus particularly useful for those analysing the wealth of measurements from recent research satellites. This book is suitable for postgraduate students and those working on the application of data assimilation in meteorology, oceanography and other earth sciences.
Download or read book Chemistry in Action Making Molecular Movies with Ultrafast Electron Diffraction and Data Science written by Lai Chung Liu and published by Springer Nature. This book was released on 2020-09-10 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: The thesis provides the necessary experimental and analytical tools to unambiguously observe the atomically resolved chemical reactions. A great challenge of modern science has been to directly observe atomic motions during structural transitions, and while this was first achieved through a major advance in electron source brightness, the information content was still limited and new methods for image reconstruction using femtosecond electron diffraction methods were needed. One particular challenge lay in reconciling the innumerable possible nuclear configurations with the observation of chemical reaction mechanisms that reproducibly give the same kind of chemistry for large classes of molecules. The author shows that there is a simple solution that occurs during barrier crossing in which the highly anharmonic potential at that point in nuclear rearrangements couples high- and low-frequency vibrational modes to give highly localized nuclear motions, reducing hundreds of potential degrees of freedom to just a few key modes. Specific examples are given in this thesis, including two photoinduced phase transitions in an organic system, a ring closure reaction, and two direct observations of nuclear reorganization driven by spin transitions. The emerging field of structural dynamics promises to change the way we think about the physics of chemistry and this thesis provides tools to make it happen.
Download or read book Industrial Engineering Chemistry written by and published by . This book was released on 1925 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry Fundamentals written by John H. Moore and published by Taylor & Francis. This book was released on 2001 with total page 1178 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book 16th Annual Chemistry Program Review written by L. D. Whipple and published by . This book was released on 1971 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide an overall view of the Chemistry program of the Directorate of Chemical Sciences, Air Force Office of Scientific Research.
Download or read book AP Chemistry Crash Course 2nd Ed Book Online written by Adrian Dingle and published by Research & Education Assoc.. This book was released on 2014-02-13 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: REA's Crash Course for the AP® Chemistry Exam - Gets You a Higher Advanced Placement® Score in Less Time Crash Course is perfect for the time-crunched student, the last-minute studier, or anyone who wants a refresher on the subject. Are you crunched for time? Have you started studying for your Advanced Placement® Chemistry exam yet? How will you memorize everything you need to know before the test? Do you wish there was a fast and easy way to study for the exam AND boost your score? If this sounds like you, don't panic. REA's Crash Course for AP® Chemistry is just what you need. Our Crash Course gives you: Targeted, Focused Review - Study Only What You Need to Know Fully revised for the 2014 AP® Chemistry exam, this Crash Course is based on an in-depth analysis of the revised AP® Chemistry course description outline and sample AP® test questions. It covers only the information tested on the new exam, so you can make the most of your valuable study time. Our targeted review focuses on the Big Ideas that will be covered on the exam. Explanations of the AP® Chemistry Labs are also included. Expert Test-taking Strategies This Crash Course presents detailed, question-level strategies for answering both the multiple-choice and essay questions. By following this advice, you can boost your score in every section of the test. Take REA's Online Practice Exam After studying the material in the Crash Course, go to the online REA Study Center and test what you've learned. Our practice exam features timed testing, detailed explanations of answers, and automatic scoring analysis. The exam is balanced to include every topic and type of question found on the actual AP® exam, so you know you're studying the smart way. Whether you're cramming for the test at the last minute, looking for extra review, or want to study on your own in preparation for the exams - this is the study guide every AP® Chemistry student must have. When it's crucial crunch time and your Advanced Placement® exam is just around the corner, you need REA's Crash Course for AP® Chemistry! About the Author Adrian Dingle is a chemistry educator and author, with 24 years of experience teaching in the United States and the United Kingdom. He is the creator of the award-winning chemistry website, www.adriandingleschemistrypages.com. The focus of Mr. Dingle’s teaching career has been on preparing students for standardized tests; AP® and SAT® tests in the United States, GCSE’s and A levels in the United Kingdom, and International Baccalaureate in both countries. An Englishman, he lives in Atlanta, Georgia, where he teaches at The Westminster Schools. He holds a B.Sc. (Hons.) Chemistry, and a Postgraduate Certi.cate in Education, both from the University of Exeter in England. In addition to writing this Crash Course, Mr. Dingle has written The Periodic Table: Elements With Style, How To Make A Universe With 92 Ingredients, and SAT™ Chemistry Crash Course. He is the 2011 winner of the School Library Association of the UK’s Information Book Award, and, in 2012, was honored with the prestigious literary prize Wissenschaftsbuch des Jahre, sponsored by the Austrian Ministry of Science and Research.
Download or read book Chemistry and Technology of Printing and Imaging Systems written by P. Gregory and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printing and imaging has a major impact on everyone. From the obvious examples of newspapers, magazines and comics through to photographs, currency and credit cards, and even the less obvious example of compact discs, everyone is familiar with the end products of printing and imaging. Until recently, the major printing and imaging technologies have been impact printing and silver halide photography. Important impact printing technologies are offset lithography, gravure, flexography and screen printing. All these technologies, including silver halide photography, are mature and have changed little over the past few decades. In contrast, the phenomenal growth of silicon chip technology over the past 15 years or so has spawned a new era of printing and imaging systems, the so-called non impact (or electronic) printers. Not all the non-impact printing technologies are of equal commercial importance. Some, like diazotype and conventional photolithography, are mature and are declining in importance. Other technologies, though relatively new, have not achieved notable commercial success. Electro graphy and magnetography fall into this category. The remaining tech nologies such as optical data storage (the technology used in compact discs), thermography (the technology used in electronic photography), ink jet printing and electrophotography are the non-impact printing tech nologies that are both modern and which have achieved remarkable commercial success, especially ink-jet printing and electrophotography.
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Download or read book Issues in Chemistry and General Chemical Research 2011 Edition written by and published by ScholarlyEditions. This book was released on 2012-01-09 with total page 10508 pages. Available in PDF, EPUB and Kindle. Book excerpt: Issues in Chemistry and General Chemical Research: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Chemistry and General Chemical Research. The editors have built Issues in Chemistry and General Chemical Research: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Chemistry and General Chemical Research in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Chemistry and General Chemical Research: 2011 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
Download or read book M ssbauer Spectroscopy Applied to Inorganic Chemistry written by G.J Long and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: When presented with a new compound or material, the inorganic chemist will usually have several questions in mind about its composition and structure. Although a simple elemental analysis may answer many questions about its composition, the chemist will still have questions about its structure, and, ifthe material contains a metal atom, he will often want to know its oxidation state, coordination number and geometry. Further, at an increasingly frequent rate, the chemist may need details of the spin state, magnetic and perhaps dynamic properties of the material. If the investigator is fortunate, the material or compound may contain an ele ment such as iron, tin, antimony, iodine, gold, or one of several of the rare earth metals which are amenable to study by the Mossbauer effect. Often the Mossbauer effect can, sometimes with quite simple experiments, provide the answers to all of these questions. The goal of this book is to illustrate the effectiveness of the Mossbauer effect in providing the answers to the many questions that arise in char acterizing new materials and, indeed, in studying known materials in more detail. Several chapters introduce the effect to the novice and provide details about the various hyperfine interactions that are the "bread and butter" of the Mossbauer spectroscopist. Three chapters deal specifically with the experimental aspects of the technique and the increasing impor tance of sophisticated computer analysis of the resulting data.
