## Abstract A new method for predicting the surface charge density distribution (σ profile) and cavity volume of molecules based on group contributions was developed. The original σ profiles used for the regression were obtained using Gaussian 03 B3LYP/6‐311G(d,p). In total 1363 σ profiles were use
Group contribution prediction of surface charge density distribution of molecules for COSMO-SAC
✍ Scribed by Tiancheng Mu; Jürgen Rarey; Jürgen Gmehling
- Publisher
- American Institute of Chemical Engineers
- Year
- 2009
- Tongue
- English
- Weight
- 101 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0001-1541
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