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CiteWeb id: 19810000021

CiteWeb score: 7115

DOI: 10.1016/0301-0104(81)85090-2

A method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system. No limitations are imposed on the composition and dimension of the solute, on the goodness of the corresponding wavefunction, or on the shape of the cavity in the dielectric. Several levels of approximation, which evidence the effect of self-polarization of the system of surface charges, the influence of the tails of the solute charge distribution going beyond the limits of the cavity, and the effect of the polarization of the solute, are examined and discussed.

The publication "Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects" is placed in the Top 10000 of the best publications in CiteWeb. Also in the category Chemistry it is included to the Top 1000. Additionally, the publicaiton "Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects" is placed in the Top 100 among other scientific works published in 1981.
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