A new method to locate saddle points for
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I. Fdez. GalvΓ‘n; M. E. MartΓn; M. A. Aguilar
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Article
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2004
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John Wiley and Sons
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English
β 105 KB
π 1 views
## Abstract A new method for calculating saddle points of reactions in solution is presented. The main characteristics of the method are: (1) the soluteβsolvent system is described by the averaged solvent electrostatic potential/molecular dynamics method (ASEP/MD). This is a quantum mechanics/molec