Exploring Chemical Concepts Through Theory And Computation

Author : Shubin Liu
Publisher : John Wiley & Sons
Page : 594 pages
File Size : 48,6 Mb
Release : 2024-05-15
Category : Science
ISBN : 9783527843411

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Exploring Chemical Concepts Through Theory and Computation by Shubin Liu Pdf

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
Page : 594 pages
File Size : 54,7 Mb
Release : 2024-10-21
Category : Science
ISBN : 9783527352487

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Exploring Chemical Concepts Through Theory and Computation by Shubin Liu Pdf

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 : A. K. Haghi,Sabu Thomas,Praveen K. M.,Avinash R. Pai
Publisher : Unknown
Page : 0 pages
File Size : 43,7 Mb
Release : 2018-06-30
Category : Chemistry, Physical and theoretical
ISBN : 1771886323

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Theoretical Models and Experimental Approaches in Physical Chemistry by A. K. Haghi,Sabu Thomas,Praveen K. M.,Avinash R. Pai Pdf

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 : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier Science
Page : 0 pages
File Size : 51,7 Mb
Release : 2005-11-08
Category : Science
ISBN : 0444519041

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

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 : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 45,7 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

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Computational Chemistry by Errol G. Lewars Pdf

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 : Keeper L. Sharkey,Alain Chance
Publisher : Packt Publishing
Page : 354 pages
File Size : 51,9 Mb
Release : 2022-05-20
Category : Electronic
ISBN : 1803243902

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Quantum Chemistry and Computing for the Curious by Keeper L. Sharkey,Alain Chance Pdf

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(R) 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

Author : Grants Program,Oryx Publishing
Publisher : Greenwood
Page : 912 pages
File Size : 42,9 Mb
Release : 2002
Category : Fellowships and scholarships
ISBN : 1573564885

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Directory of Research Grants 2002 by Grants Program,Oryx Publishing Pdf

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
Page : 688 pages
File Size : 46,5 Mb
Release : 2016-06-01
Category : Electronic
ISBN : 0128005149

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Physical Chemistry by Kenneth S Schmitz Pdf

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 : Ashley Ringer McDonald,Jessica A. Nash
Publisher : ACS Symposium
Page : 0 pages
File Size : 53,5 Mb
Release : 2022
Category : Computers
ISBN : 084129819X

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Teaching Programming Across the Chemistry Curriculum by Ashley Ringer McDonald,Jessica A. Nash Pdf

"Sponsored by the ACS Division of Chemical Education."

Author : Per-Olov Löwdin
Publisher : Unknown
Page : 424 pages
File Size : 47,8 Mb
Release : 1999
Category : Quantum chemistry
ISBN : UIUC:30112042923729

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Advances in Quantum Chemistry by Per-Olov Löwdin Pdf

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : Unknown
Page : 496 pages
File Size : 48,9 Mb
Release : 1990
Category : Chemistry
ISBN : UVA:X004877760

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Reviews in Computational Chemistry by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Author : Philip Earis
Publisher : Unknown
Page : 522 pages
File Size : 53,8 Mb
Release : 2007
Category : Mechanics
ISBN : UVA:X030205324

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Chemical Concepts from Quantum Mechanics by Philip Earis Pdf

Author : Jan C.A. Boeyens
Publisher : Elsevier
Page : 570 pages
File Size : 51,5 Mb
Release : 2003-11-24
Category : Science
ISBN : 0080519040

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The Theories of Chemistry by Jan C.A. Boeyens Pdf

Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems. The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles. The book is self-contained and can be used without reference to other sources. - All chemisty theories are covered in this one volume. - The book is self-contained and can be used without reference to other sources. - Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together.

Author : Alexander Grushow,Melissa S. Reeves
Publisher : Unknown
Page : 288 pages
File Size : 49,8 Mb
Release : 2020-06-15
Category : Science
ISBN : 0841234205

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Using Computational Methods to Teach Chemical Principles by Alexander Grushow,Melissa S. Reeves Pdf

While computational chemistry methods are usually a research topic of their own, even in the undergraduate curriculum, many methods are becoming part of the mainstream and can be used to appropriately compute chemical parameters that are not easily measured in the undergraduate laboratory. These calculations can be used to help students explore and understand chemical principles and properties. Visualization and animation of structures and properties are also aids in students' exploration of chemistry. This book will focus on the use of computational chemistry as a tool to teach chemical principles in the classroom and the laboratory.

Author : John W. Moore
Publisher : Unknown
Page : 168 pages
File Size : 46,8 Mb
Release : 1981
Category : Chemistry
ISBN : UOM:39015016106208

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Iterations by John W. Moore Pdf