Improved Constrained Optimization Method for Reaction-Path Determination in Quantum Mechanical/Molecular Mechanical Calculations
β Scribed by Jung, Jaewoon; Re, Suyong; Sugita, Yuji; Ten-no, Seiichiro
- Book ID
- 122211467
- Publisher
- Biophysical Society
- Year
- 2013
- Tongue
- English
- Weight
- 34 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0006-3495
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π SIMILAR VOLUMES
The conformational preferences of oxymethylpyridines have been investigated by ab initio calculations and compared to similar calculations for oxymethylbenzene. The C-0 bond in the pyridine compounds was found to prefer eclipsing with a C-C bond in the ring, in agreement with previous observations b
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