Computational Chemistry: introduction to the Theory and Applications of Molecular and Quantum Mechanics / by Errol G. Lewars.
By: Lewars, Errol G
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Material type: 
BookPublisher: Cham : Springer International Publishing : Imprint: Springer, c2016Edition: Third edition.Description: XVI, 728 pages. 211 illustrations., 7 illustrations. in color.ISBN: 9783319309149 .Subject(s): Chemistry | Chemometrics | Chemistry, Physical and theoretical | Chemical engineering | BiochemistryAdditional physical formats: Printed edition:: No titleDDC classification: 541.2 | Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
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Learning Resource Center University of Management and Technology, Sialkot City Campus
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541.2 LEW-C 2016 12570 (Browse shelf) | Available | 12570 |
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| 297 AFZ-W 2014 12447 Wohi Tu hai | 512.02 GAL-C 2021 12558 Contemporary abstract algebra / | 540 NAN- 2009 12578 Nanoscale materials in chemistry / | 541.2 LEW-C 2016 12570 Computational Chemistry: | 541.28 LEV-Q 2016 12539 Quantum chemistry / | 541.37 BAR-E 2001 12571 Electrochemical methods : | 541.37 LEF-E 2012 12572 Electrochemistry / |
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 -- 9. Selected Literature Highlights, Books, Websites, Software and Hardware -- Suggested Answers to Harder Questions -- Index.
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. <.
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