Miertus

Miertus S, Scrocco E and Tomasi J 1981 Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the provision of solvent effects Ohem. Rhys. 55 117-25... 

A yet more realistic cavity shape is that obtained from the van der Waals radii of the atoms of the solute. This is the approach taken in the polarisable continuum method (PCM) [Miertus et al. 1981], which has been implemented in a variety of ab initio and semi-empirical quantu/rt mechanical programs. Due to the non-analytical nature of the cavity shapes in the PCM approach, it is necessary to calculate numerically. The cavity surface is divided... 

S. Miertus and J. Tomasi, Approximate Evaluations of the Electrostatic Free Energy and Internal Energy Changes in Solution Processes, Chem. Phys. 65, 239 (1982). 

S. Miertus, E. Scrocco and J. Tomasi, Electrostatic Interaction of a Solute with a Continuum. A Direct Utilization of ab initio Molecular Potentials for the Prevision of Solvent Effects, Chetn. Phys. 55,117 (1981). 

Sivasamy, A., Cheah, K.Y., Fornasiero, P., Kemausuor, F., Zinoviev, S., and Miertus,S. (2009) Catalytic applications in the production of biodiesel from vegetable oils. ChemSusChem, 2 (4), 278-300. 

G. Fassina and S. Miertus, Combinatorial Chemistry and Technologies Methods and Applications, CRC Press, Boca Raton, FL, 2005. 

Aguilar, M., Bianco, R., Miertus, S., Persico, M. and Tomasi, J. Chemical reactions in solution modeling of the delay of solvent synchronism (dielectric friction) along the reaction path of an SN2 reaction, Chem. Phys., 174(1993), 397-407... 

Miertus, S., Nair, A. C., Frecer, V., Chiellini, E., Chiellini, R, Solaro, R. and Tomasi, J. Modelling of 3-cyclodextrin with L-a-aminoacids residnes. J. of Inclusion Phenomena and Marcrocyclic Chemistry, 1999, 34, 69-84. 

Reviews on properties of polymers in conjunction with solid-phase synthesis a) A.R. Vaino, K.D. Janda,/. Comb. Chem. 2000, 2, 579-596 b) E. R. Eelder in Combinatorial Chemistry and Technology Principles, Methods and Applications, Marcel Dekker Inc. (Eds. S. Miertus, G. Fassina) 1999, 35-51. c) B. Renneberg, J.W. Labadie, Chim. Oggi 1999, 17, 7-9 d) D.C. Sherrington, Chem. Commun. 1998, 2275-2286 e) P. Hodge, Chem. 

Frecer, V., Berti, F., Benedetti, F., Miertus, S. Design of peptidomimetic inhibitors of aspartic protease of HIV-1 containing -Phe Psi Pro- core and displaying favourable ADME-related properties. J. Mol. Graph. Model. 2008, 27, 376-87. 

Perhaps the most widely used scheme for SCRF implementations of the Poisson equation is the surface area boundary element approach. This was first formalized by Miertus, Scrocco, and Tomasi (1981), and these authors referred to their construction as the polarized continuum model (PCM). While that name continues to find ample use in the literature, MST (the initials... 

MST Miertus-Scrocco-Toinasi (polarized continuum) model... 

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