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Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

✍ Scribed by Viswanadhan, V.N.; Ghose, A.K.; Singh, U.C.; Wendoloski, J.J.


Book ID
126216315
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
50 KB
Volume
39
Category
Article
ISSN
0095-2338

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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