Exploring Chemical Concepts Through Theory And Computation

Author : Shubin Liu
Publisher : John Wiley & Sons
ISBN 13 : 3527843418
Total Pages : 594 pages
Book Rating : 4.11/5 ( download)

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Download or read book Exploring Chemical Concepts Through Theory and Computation written by Shubin Liu and published by John Wiley & Sons. This book was released on 2024-05-15 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring Chemical Concepts Through Theory and Computation Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today’s data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Author : Shubin Liu
Publisher : John Wiley & Sons
ISBN 13 : 3527352481
Total Pages : 594 pages
Book Rating : 4.87/5 ( download)

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Download or read book Exploring Chemical Concepts Through Theory and Computation written by Shubin Liu and published by John Wiley & Sons. This book was released on 2024-10-21 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Author : Antonio Laganà
Publisher : Springer
ISBN 13 : 3319623567
Total Pages : 208 pages
Book Rating : 4.66/5 ( download)

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Download or read book Chemical Reactions written by Antonio Laganà and published by Springer. This book was released on 2018-01-17 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309214459
Total Pages : 400 pages
Book Rating : 4.52/5 ( download)

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Download or read book A Framework for K-12 Science Education written by National Research Council and published by National Academies Press. This book was released on 2012-02-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Science, engineering, and technology permeate nearly every facet of modern life and hold the key to solving many of humanity's most pressing current and future challenges. The United States' position in the global economy is declining, in part because U.S. workers lack fundamental knowledge in these fields. To address the critical issues of U.S. competitiveness and to better prepare the workforce, A Framework for K-12 Science Education proposes a new approach to K-12 science education that will capture students' interest and provide them with the necessary foundational knowledge in the field. A Framework for K-12 Science Education outlines a broad set of expectations for students in science and engineering in grades K-12. These expectations will inform the development of new standards for K-12 science education and, subsequently, revisions to curriculum, instruction, assessment, and professional development for educators. This book identifies three dimensions that convey the core ideas and practices around which science and engineering education in these grades should be built. These three dimensions are: crosscutting concepts that unify the study of science through their common application across science and engineering; scientific and engineering practices; and disciplinary core ideas in the physical sciences, life sciences, and earth and space sciences and for engineering, technology, and the applications of science. The overarching goal is for all high school graduates to have sufficient knowledge of science and engineering to engage in public discussions on science-related issues, be careful consumers of scientific and technical information, and enter the careers of their choice. A Framework for K-12 Science Education is the first step in a process that can inform state-level decisions and achieve a research-grounded basis for improving science instruction and learning across the country. The book will guide standards developers, teachers, curriculum designers, assessment developers, state and district science administrators, and educators who teach science in informal environments.

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.12/5 ( download)

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Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Author : Clifford Dykstra
Publisher : Elsevier Science
ISBN 13 : 9780444519047
Total Pages : 0 pages
Book Rating : 4.41/5 ( download)

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Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier Science. This book was released on 2005-11-08 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.

Author : A. K. Haghi
Publisher :
ISBN 13 : 9781771886321
Total Pages : 0 pages
Book Rating : 4.23/5 ( download)

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Download or read book Theoretical Models and Experimental Approaches in Physical Chemistry written by A. K. Haghi and published by . This book was released on 2018-06-30 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new volume presents an up-to-date review of modern materials and physical chemistry concepts, issues, and recent advances in the field. It presents a modern theoretical and experimental approach in applied physical chemistry. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior. With chapters from distinguished scientists and engineers from key institutions worldwide, the volume provides understanding through numerous examples and practical applications drawn from research and development chemistry. It emphasizes the intersection of chemistry, math, physics, and the resulting applications across many disciplines of science and explores applied physical chemistry principles in specific areas. At the same time, each topic is framed within the context of a broader more interdisciplinary approach, demonstrating its relationship and interconnectedness to other areas. This new book fills a gap within modeling texts, focusing on applications across a broad range of disciplines, and presents information on many important problems in physical chemistry. These investigations are accompanied by real-life applications in practice.

Author : Grants Program
Publisher : Greenwood
ISBN 13 : 9781573564885
Total Pages : 912 pages
Book Rating : 4.85/5 ( download)

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Download or read book Directory of Research Grants 2002 written by Grants Program and published by Greenwood. This book was released on 2002 with total page 912 pages. Available in PDF, EPUB and Kindle. Book excerpt: More than 5,100 current programs from 1,880 sponsors, including U.S. and foreign foundations, corporations, government agencies, and other organizations.

Author : Kenneth S Schmitz
Publisher : Elsevier
ISBN 13 : 9780128005149
Total Pages : 688 pages
Book Rating : 4.49/5 ( download)

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Download or read book Physical Chemistry written by Kenneth S Schmitz and published by Elsevier. This book was released on 2016-06-01 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field. With an emphasis on multidisciplinary, as well as interdisciplinary applications, the book extensively reviews fundamental principles and presents recent research to help the reader make logical connections between the theory and application of physical chemistry concepts. Also available from the author: Physical Chemistry: Multidisciplinary Applications (ISBN 9780128005132) Describes how materials behave and chemical reactions occur at the molecular and atomic levels Uses theoretical constructs and mathematical computations to explain chemical properties and describe behavior of molecular and condensed matter Demonstrates the connection between math and chemistry and how to use math as a powerful tool to predict the properties of chemicals Emphasizes the intersection of chemistry, math, and physics and the resulting applications across many disciplines of science

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.76/5 ( download)

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Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.