A semi-empirical method for calculating molecular similarity
โ Scribed by Hodgkin, Edward E.; Richards, W. Graham
- Book ID
- 120932386
- Publisher
- The Royal Society of Chemistry
- Year
- 1986
- Tongue
- English
- Weight
- 233 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0022-4936
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
It IC demonstrated that a lo:+1c.g plot of (ticld-gradient) quadrupolc poldrizablhrlcs agm~s~ dqxAc pOi.lrizabllltle:b of "chern~celly smlthr" atoms can be well fit with n str.+t lint. The tiieorctical Justific2! tmn for thlb 1s dlscusscti. 'I Ile hypethesis is advanced that the average qundrupole p
The MNDO Hamiltonian as incorporated within MOPAC has been utilized to predict dynamics for some simple reactions. In one option, the intrinsic reaction coordinate has been followed along the path of steepest descent from the transition state backward to reactants and forward to products. In a secon