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Article: Studies in the area of chemical theory and computation reported from S. Maeda and co-researchers.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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According to recent research from Japan, "The global reaction route mapping (GRRM) method enabled an automated and a systematic search for routes of chemical reactions on a potential energy surface based on the anharmonic downward distortion following (ADDF) approach [Chem. Phys. Lett. 2004, 384, 277]. On the other hand, the microiteration technique [Mol. Phys. 2006, 104, 701] has been developed for full optimizations of transition state (TS) structures for reactions/transformations in large flexible molecular systems and successfully used in ONIOM(OM:MM) calculations."
"In the present paper, combining the GRRM method with the microiteration technique, we ...