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|b L48 2011
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|2 22
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1 |
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|a Lewars, Errol.
|9 394571
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| 245 |
1 |
0 |
|a Computational chemistry :
|b introduction to the theory and applications of molecular and quantum mechanics /
|c Errol G. Lewars.
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| 250 |
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|a 2nd ed.
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| 260 |
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|a Dordrecht [Netherlands] ;
|a London ;
|a New York :
|b Springer,
|c c2011.
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| 300 |
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|a xvi, 664 p. :
|b il. ;
|c 24 cm.
|
| 504 |
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|a Incluye bibliografías e índice.
|
| 505 |
0 |
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|a 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.
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| 650 |
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4 |
|a Fisicoquímica
|x Matemáticas.
|
| 650 |
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4 |
|a Fisicoquímica
|x Matemáticas
|v Problemas, ejercicios, etc.
|
| 650 |
|
4 |
|a Fisicoquímica
|x Simulación por computadoras.
|
| 650 |
|
4 |
|a Química
|x Procesamiento de datos.
|
| 650 |
|
4 |
|a Química cuántica
|x Simulación por computadoras.
|
| 650 |
|
4 |
|a Estructura molecular
|x Simulación por computadoras.
|
| 901 |
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|a Z0
|b UV#
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| 902 |
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|a DGBUV
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| 596 |
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|a 2 19
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| 942 |
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|6 _
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