The Resource Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics, by Errol G. Lewars, (electronic resource)

Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics, by Errol G. Lewars, (electronic resource)

Label
Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Title
Computational Chemistry
Title remainder
Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Statement of responsibility
by Errol G. Lewars
Creator
Author
Author
Subject
Language
  • eng
  • eng
Summary
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader’s understanding, and to encourage deeper thought. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to 2009 and 2010. Many calculations included by the author serve to illustrate and to show the scope of various methods. The main methodologies, e.g molecular mechanics, ab initio, semiempirical, and density functional theory (DFT), are introduced in a historical context (but without glossing over scientific detail) because the author believes that a scientific text should also be a humane exposition and not a collection of recipes. This textbook is intended for undergraduate and graduate students working in computational and theoretical chemistry courses and for researchers in universities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor. "Errol Lewars has done it again. The author of "Modeling Marvels: Computational Anticipation of Novel Molecules" has written a new edition of another of his highly interesting and informative books, one that interleaves and interweaves rigorous theory, computational protocol, dare I say "classical chemistry", and biographical snapshots. Both the novice and practitioner will find much to enjoy and be educated by Lewars' decision to include easier questions, harder questions and answers that accompany the text." (Prof. Joel F. Liebman, University of Maryland, Baltimore County, UMBC, USA) Review of 1st edition: “An Outstanding Academic Title” – Choice Magazine
http://library.link/vocab/creatorName
Lewars, Errol G
Dewey number
541/.01/13
http://bibfra.me/vocab/relation/httpidlocgovvocabularyrelatorsaut
HTu2rzJUzcg
Language note
English
LC call number
QD450-801
Literary form
non fiction
Nature of contents
dictionaries
http://library.link/vocab/subjectName
  • Chemistry
  • Chemistry, Organic
  • Theoretical and Computational Chemistry
  • Computer Applications in Chemistry
  • Organic Chemistry
Label
Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics, by Errol G. Lewars, (electronic resource)
Instantiates
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
1. An outline of what computational chemistry is all about -- 2. The concept of the potential energy surface -- 3. Molecular mechanics -- 4. Introduction to quantum mechanics in computational chemistry -- 5. Ab initio calculations -- 6. Semiempirical calculations -- 7. Density functional calculations -- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals -- 9. Selected literature highlights, books, websites, software and hardware
Dimensions
unknown
Edition
2nd ed.
Extent
1 online resource (674 p.)
Form of item
online
Isbn
9789048138623
Media category
computer
Media type code
c
Other control number
10.1007/978-90-481-3862-3
Specific material designation
remote
System control number
  • (CKB)2670000000056760
  • (EBL)3066124
  • (SSID)ssj0000768940
  • (PQKBManifestationID)12287299
  • (PQKBTitleCode)TC0000768940
  • (PQKBWorkID)10780816
  • (PQKB)10276717
  • (SSID)ssj0000449223
  • (PQKBManifestationID)11320183
  • (PQKBTitleCode)TC0000449223
  • (PQKBWorkID)10392367
  • (PQKB)10775701
  • (DE-He213)978-90-481-3862-3
  • (MiAaPQ)EBC3066124
  • (EXLCZ)992670000000056760
Label
Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics, by Errol G. Lewars, (electronic resource)
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
1. An outline of what computational chemistry is all about -- 2. The concept of the potential energy surface -- 3. Molecular mechanics -- 4. Introduction to quantum mechanics in computational chemistry -- 5. Ab initio calculations -- 6. Semiempirical calculations -- 7. Density functional calculations -- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals -- 9. Selected literature highlights, books, websites, software and hardware
Dimensions
unknown
Edition
2nd ed.
Extent
1 online resource (674 p.)
Form of item
online
Isbn
9789048138623
Media category
computer
Media type code
c
Other control number
10.1007/978-90-481-3862-3
Specific material designation
remote
System control number
  • (CKB)2670000000056760
  • (EBL)3066124
  • (SSID)ssj0000768940
  • (PQKBManifestationID)12287299
  • (PQKBTitleCode)TC0000768940
  • (PQKBWorkID)10780816
  • (PQKB)10276717
  • (SSID)ssj0000449223
  • (PQKBManifestationID)11320183
  • (PQKBTitleCode)TC0000449223
  • (PQKBWorkID)10392367
  • (PQKB)10775701
  • (DE-He213)978-90-481-3862-3
  • (MiAaPQ)EBC3066124
  • (EXLCZ)992670000000056760

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