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Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars.

By: Lewars, Errol.
Material type: materialTypeLabelBookCall no.: QD39.3.M3 L493 2016Publication: Switzerland : Springer, 2016Edition: 3rd ed.Description: xvi, 728 p. : ill. (some col.).ISBN: 3319309145; 9783319309149.Subject(s): Chemistry -- Mathematics | Chemistry -- Data processing
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: (Section 8.1) Solvation, (Section 8.2) Singlet diradicals, (Section 8.3) A note on heavy atoms and transition metals -- 9. Selected literature highlights, books, websites, software and hardware.
List(s) this item appears in: New Books 2017-11(Foreign)
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Includes bibliographical references and index.

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: (Section 8.1) Solvation, (Section 8.2) Singlet diradicals, (Section 8.3) A note on heavy atoms and transition metals -- 9. Selected literature highlights, books, websites, software and hardware.

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