Cargando…
Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics /
| Autor principal: | |
|---|---|
| Formato: | Libro |
| Lenguaje: | English |
| Publicado: |
Dordrecht [Netherlands] ; London ; New York :
Springer,
c2011.
|
| Edición: | 2nd ed. |
| Materias: |
Tabla de Contenidos:
- 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.