## Abstract A new method for calculating saddle points of reactions in solution is presented. The main characteristics of the method are: (1) the solute–solvent system is described by the averaged solvent electrostatic potential/molecular dynamics method (ASEP/MD). This is a quantum mechanics/molec
✦ LIBER ✦
When do gradient optimisations converge to saddle points?
✍ Scribed by Julia Uppenbrink; David J. Wales
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 296 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
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