Name: Computational Chemistry
ISBN: 978-3-031-51442-5

Overview

Authors:

Errol G. Lewars ⁰

Errol G. Lewars
1. Department of Chemistry, Trent University, Peterborough, Canada
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Easy to follow for readers with a basic undergraduate chemistry background
Includes calculations demostrating how the theory is applied and what the results are
Explains the relevant matrix mathematics in simple words

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Hardcover Book USD 139.99

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About this book

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.

Keywords

AB Initio Calculations
Computational Chemistry
Computational Chemistry Help
Computational Chemistry Textbook
Density Functional Calculations
Molecular Mechanics Calculations
Semiempirical Calculations

Authors and Affiliations

Department of Chemistry, Trent University, Peterborough, Canada

Errol G. Lewars

About the author

Prof. Dr. Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing “unnatural products”, then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds.
He is currently Professor of Chemistry, Emeritus at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry.
His work “Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics” (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.

Bibliographic Information

Book Title: Computational Chemistry
Book Subtitle: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Authors: Errol G. Lewars
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2024
Hardcover ISBN: 978-3-031-51442-5Due: 25 June 2024
Softcover ISBN: 978-3-031-51445-6Due: 25 June 2024
eBook ISBN: 978-3-031-51443-2Due: 25 June 2024
Edition Number: 4
Number of Pages: XVI, 749
Number of Illustrations: 1 b/w illustrations

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Computational Chemistry