The Discrete Reaction Field approach for calculating solvent effects
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Publisher
Springer Netherlands
Link
http://link.springer.com/content/pdf/10.1007/978-1-4020-8270-2_3
Reference187 articles.
1. Ballhausen, C., (1965) private communication.
2. Warshel, A. and Levitt M., Theoretical studies of enzymatic reactions: dielectric, electrostatic, and steric stabilization of the carbenium ion in the reaction of Lysozyme. J. Mol. Biol.: (1976) 103 227–249.
3. Thole, B.T. and Duijnen P.Th. van, On the quantum mechanical treatment of solvent effects. Theor. Chim. Acta: (1980) 55 307–318.
4. Singh, U.C. and Kollman P.A., A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: applications to the CH 3 Cl + Cl − exchange reaction and gas phase protonation of polyethers. J. Comput. Chem.: (1986) 7 718–730.
5. Bash, P.A., Field M.J. and Karplus M., Free Energy Perturbation Method for Chemical Reactions in the Condensed Phase: A Dynamical Approach Based on a Combined Quantum and Molecular Mechanics Potential. J. Am .Chem.Soc.: (1987) 109 8092–8094.
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