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Computational chemistryintroduction to the theory and applications of molecular and quantum mechanics /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Computational chemistryby Errol G. Lewars.
其他題名:	introduction to the theory and applications of molecular and quantum mechanics /
作者:	Lewars, Errol G.
出版者:	Cham :Springer International Publishing :2024.
面頁冊數:	xvi, 749 p. :ill., digital ;24 cm.
Contained By:	Springer Nature eBook
標題:	Computational chemistry.
電子資源:	https://doi.org/10.1007/978-3-031-51443-2
ISBN:	9783031514432$q(electronic bk.)

Computational chemistryintroduction to the theory and applications of molecular and quantum mechanics /
Lewars, Errol G.

Computational chemistryintroduction to the theory and applications of molecular and quantum mechanics /[electronic resource] :by Errol G. Lewars. - Fourth edition. - Cham :Springer International Publishing :2024. - xvi, 749 p. :ill., digital ;24 cm.

An Outline of What Computational Chemistry is All About -- The Concept of the Potential Energy Surface -- Molecular Mechanics -- Introduction to Quantum Mechanics in Computational Chemistry -- Ab Initio Calculations -- Semiempirical Calculations -- Density Functional Calculations -- Some "Special" Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals -- Selected Literature Highlights, Books, Websites, Software and Hardware.

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.

ISBN: 9783031514432$q(electronic bk.)

Standard No.: 10.1007/978-3-031-51443-2doiSubjects--Topical Terms:

881158
Computational chemistry.

LC Class. No.: QD455.3.M3 / L49 2024

Dewey Class. No.: 541.0113

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520 $a 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.
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