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Prediction of aqueous solubility and octanol—water partition coefficient for pesticides based on their molecular structure

✍ Scribed by G.S. Patil


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
691 KB
Volume
36
Category
Article
ISSN
0304-3894

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Molecular mechanical models for organic
✍ Piotr Cieplak; James Caldwell; Peter Kollman 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB

## Abstract We have developed a methodology to derive RESP charges for molecular mechanical models that include “lone pairs” on lone‐pair donor sites and atom‐centered polarizabilities. This approach uses a very high level __ab initio__ cc‐pVTZ basis set,1 where the multipole moments of the molecul