Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars.
Material type:
TextLanguage: English Publication details: Dordrecht [Netherlands] ; London ; New York : Springer, c2011.Edition: 2nd edDescription: xvi, 664 p. : ill. (some col.) ; 24 cmISBN: - 9789048138609 (acidfree paper)
- 9048138604 (acidfree paper)
- 9789048138616 (softcover : acidfree paper)
- 9048138612 (softcover : acidfree paper)
- Chemistry, Physical and theoretical
- Chemistry, Physical and theoretical
- Chemistry, Physical and theoretical
- Chemistry
- Quantum chemistry
- Molecular structure
- Computational chemistry
- Datenverarbeitung
- Dichtefunktionalformalismus
- Quantenchemie
- Quantenmechanik
- Theoretische Chemie
- Computational chemistry
- Datenverarbeitung
- Dichtefunktionalformalismus
- Quantenchemie
- Quantenmechanik
- Theoretische Chemie
- -- Mathematics
- -- Mathematics -- Problems, exercises, etc
- -- Computer simulation
- -- Data processing
- -- Computer simulation
- -- Computer simulation
- 541.011 LEW
- 540
- VC 6100
- CHE 026f
| Item type | Current library | Collection | Call number | Status | Date due | Barcode |
|---|---|---|---|---|---|---|
General Books
|
CUTN Central Library Sciences | Non-fiction | 541.011 LEW (Browse shelf(Opens below)) | Available | 36899 |
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: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.
Includes bibliographical references and index.
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