Introduction To Computational Chemistry 4th Editi On
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Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Nature
Release Date : 2024-06-04
Computational Chemistry written by Errol G. Lewars and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-04 with Science categories.
This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful.
Computational Quantum Chemistry
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Author : Ram Yatan Prasad
language : en
Publisher: CRC Press
Release Date : 2021-03-10
Computational Quantum Chemistry written by Ram Yatan Prasad and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-10 with Science categories.
Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.
Computational Chemistry Using The Pc
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Author : Donald W. Rogers
language : en
Publisher: John Wiley & Sons
Release Date : 2003-10-21
Computational Chemistry Using The Pc written by Donald W. Rogers 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 2003-10-21 with Science categories.
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
Computational Methods In Quantum Chemistry
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Author : Ahmed A. Hasanein
language : en
Publisher: World Scientific
Release Date : 1996
Computational Methods In Quantum Chemistry written by Ahmed A. Hasanein and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
Computational Chemistry
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Author : David Young
language : en
Publisher: John Wiley & Sons
Release Date : 2004-04-07
Computational Chemistry written by David Young 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 2004-04-07 with Science categories.
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.
Introduction To Algorithms Fourth Edition
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Author : Thomas H. Cormen
language : en
Publisher: MIT Press
Release Date : 2022-04-05
Introduction To Algorithms Fourth Edition written by Thomas H. Cormen and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-05 with Computers categories.
A comprehensive update of the leading algorithms text, with new material on matchings in bipartite graphs, online algorithms, machine learning, and other topics. Some books on algorithms are rigorous but incomplete; others cover masses of material but lack rigor. Introduction to Algorithms uniquely combines rigor and comprehensiveness. It covers a broad range of algorithms in depth, yet makes their design and analysis accessible to all levels of readers, with self-contained chapters and algorithms in pseudocode. Since the publication of the first edition, Introduction to Algorithms has become the leading algorithms text in universities worldwide as well as the standard reference for professionals. This fourth edition has been updated throughout. New for the fourth edition New chapters on matchings in bipartite graphs, online algorithms, and machine learning New material on topics including solving recurrence equations, hash tables, potential functions, and suffix arrays 140 new exercises and 22 new problems Reader feedback–informed improvements to old problems Clearer, more personal, and gender-neutral writing style Color added to improve visual presentation Notes, bibliography, and index updated to reflect developments in the field Website with new supplementary material Warning: Avoid counterfeit copies of Introduction to Algorithms by buying only from reputable retailers. Counterfeit and pirated copies are incomplete and contain errors.
Innovative Physical Chemistry Perspectives
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Author : Praveen Kaushik
language : en
Publisher: Educohack Press
Release Date : 2025-02-20
Innovative Physical Chemistry Perspectives written by Praveen Kaushik and has been published by Educohack Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-20 with Science categories.
"Innovative Physical Chemistry Perspectives" offers a refreshing take on traditional concepts in physical chemistry, presenting them through innovative approaches, modern applications, and interdisciplinary insights. Authored by experts, this comprehensive volume explores fundamental principles and cutting-edge research topics, inviting readers to engage with the dynamic and evolving landscape of physical chemistry. Each chapter delves into specific aspects, providing in-depth discussions, theoretical foundations, and practical examples. From nanochemistry and biomolecular interactions to quantum mechanics and statistical mechanics, we cover a wide range of topics, highlighting the interconnectedness of various subfields and their relevance to real-world phenomena. Through clear explanations, illustrative examples, and thought-provoking discussions, "Innovative Physical Chemistry Perspectives" aims to inspire curiosity, critical thinking, and a deeper appreciation for the complexities of matter and energy at the molecular level. Whether you're a student, researcher, or enthusiast in the field, this book serves as a valuable resource for expanding your knowledge and understanding. With its emphasis on modern perspectives, interdisciplinary approaches, and practical applications, "Innovative Physical Chemistry Perspectives" is set to become an essential reference for anyone seeking to explore physical chemistry from new and exciting angles.
In Depth Advanced Organic Chemistry
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Author : Rajeev Khatri
language : en
Publisher: Educohack Press
Release Date : 2025-02-20
In Depth Advanced Organic Chemistry written by Rajeev Khatri and has been published by Educohack Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-20 with Science categories.
"In-Depth Advanced Organic Chemistry" is a comprehensive guide to the study of carbon-containing compounds, often referred to as the chemistry of life. We cover a wide range of topics, from the synthesis of complex molecules to the study of reaction mechanisms and catalysis, making this book an authoritative resource for students, researchers, and professionals. We begin with an introduction to organic chemistry principles, including molecular structure, chirality, and spectroscopic techniques. The book progresses to discuss the synthesis of complex organic molecules, using techniques such as retrosynthetic analysis, asymmetric synthesis, and transition metal catalysis. We also explore reactions of organic molecules, covering traditional organic reactions and modern synthetic methods like click chemistry and metathesis reactions. Our study of reaction mechanisms includes chemical kinetics and computational chemistry to understand reaction pathways. Additionally, we discuss principles of catalysis, including homogeneous and heterogeneous catalysis, and the use of enzymes as biocatalysts. The final section delves into the context of biology and medicine, covering topics such as the synthesis of pharmaceutical compounds, enzyme mechanisms, and the use of organic molecules in chemical biology. "In-Depth Advanced Organic Chemistry" is an essential reference, offering theoretical knowledge and practical insights for mastering organic chemistry.
Electrons In Molecules
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Author : Jean-Pierre Launay
language : en
Publisher: Oxford University Press, USA
Release Date : 2014
Electrons In Molecules written by Jean-Pierre Launay and has been published by Oxford University Press, USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Science categories.
The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. Chemists will discover how basic quantum concepts allow us to understand the relations between structures, electronic structures, and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level. The comprehensive overview provided in this book is unique and will benefit undergraduate and graduate students in chemistry, materials science, and engineering, as well as researchers wanting a simple introduction to the world of molecular materials.
Annual Reports On Computational Chemistry
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Author : David A. Dixon
language : en
Publisher: Elsevier
Release Date : 2020-09-24
Annual Reports On Computational Chemistry written by David A. Dixon and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-24 with Science categories.
Annual Reports in Computational Chemistry, Volume 16, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education, and more - Presents the latest in chemical education and applications in both academic and industrial settings