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Conformational properties of molecules by ab initio quantum mechanical energy minimization.
The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance...
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| Formato: | Texto |
| Lenguaje: | English |
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1985
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1568748/ https://www.ncbi.nlm.nih.gov/pubmed/3905373 |