Exploring Chemical Concepts Through Theory And Computation
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Exploring Chemical Concepts Through Theory And Computation
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-05-15
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-15 with Science categories.
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.
Exploring Chemical Concepts Through Theory And Computation
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-10-21
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-21 with Science categories.
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.
Advances In Density Functional Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 1998-10-27
Advances In Density Functional Theory written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-10-27 with Science categories.
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
Directory Of Research Grants
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Author :
language : en
Publisher:
Release Date : 1994
Directory Of Research Grants written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Research grants categories.
Advances In Quantum Chemistry
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Author : Per-Olov Löwdin
language : en
Publisher:
Release Date : 1999
Advances In Quantum Chemistry written by Per-Olov Löwdin and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Quantum chemistry categories.
Chemical Concepts From Quantum Mechanics
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Author : Philip Earis
language : en
Publisher:
Release Date : 2007
Chemical Concepts From Quantum Mechanics written by Philip Earis and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Mechanics categories.
Quantum Information And Computation For Chemistry Volume 154
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Author : Sabre Kais
language : en
Publisher: Wiley
Release Date : 2014-03-24
Quantum Information And Computation For Chemistry Volume 154 written by Sabre Kais and has been published by Wiley this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-03-24 with Science categories.
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science community. It examines topics in quantum computation and quantum information that are related to or intersect with key topics in chemical physics. The reviews address both what chemistry can contribute to quantum information and what quantum information can contribute to the study of chemical systems, surveying both theoretical and experimental quantum information research within the field of chemical physics. With contributions from an international team of leading experts, Volume 154 offers seventeen detailed reviews, including: Introduction to quantum information and computation for chemistry Quantum computing approach to non-relativistic and relativistic molecular energy calculations Quantum algorithms for continuous problems and their applications Photonic toolbox for quantum simulation Vibrational energy and information transfer through molecular chains Tensor networks for entanglement evolution Reviews published in Advances in Chemical Physics are typically longer than those published in journals, providing the space needed for readers to fully grasp the topic: the fundamentals as well as the latest discoveries, applications, and emerging avenues of research. Extensive cross-referencing enables readers to explore the primary research studies underlying each topic.
Peterson S Guide To Graduate Programs In The Physical Sciences And Mathematics
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Author :
language : en
Publisher:
Release Date : 1991
Peterson S Guide To Graduate Programs In The Physical Sciences And Mathematics written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Mathematics categories.
Subject Guide To Books In Print
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Author :
language : en
Publisher:
Release Date : 1997
Subject Guide To Books In Print written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with American literature categories.
Data Visualization In Molecular Science
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Author : Jack E. Bowie
language : en
Publisher: Addison-Wesley Longman
Release Date : 1995
Data Visualization In Molecular Science written by Jack E. Bowie and has been published by Addison-Wesley Longman this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Computers categories.
This volume covers the main data visualization tools used in the molecular sciences, with each tool covered in a separate chapter. The tools covered include general purpose tools - AVS and Data Explorer and specialized tools - Autodesk's Hyperchem, Cray's Unichem and Biosym's Insight.