Monitoring Organic Synthesis <em>via</em> Density Functional Theory
A preliminary molecular structure for a system, which may or may not be known, is the first step in a typical investigation using ab initio techniques. A stable system is generated by a geometry search using an energy minimization method (usually a local minimum or transition state). Subsequently, i...
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
| Publicado: |
IntechOpen
2023
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| Materias: | |
| Acceso en línea: | https://www.intechopen.com/chapters/87623 |
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