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Analyte, solution magnetic/electrostatic

The core of the model is then the definition of the Q matrix, which in the most recent implementations of PCM depends only on the electrostatic potentials, takes into the proper account the part of the solute electron density outside the molecular cavity, and allows the treatment of conventional, isotropic solutions, and anisotropic media such as liquid crystals. Furthermore, analytical first and second derivatives with respect to geometrical, electric, and magnetic parameters have been coded, thus giving access to proper evaluation of structural, thermodynamic, kinetic, and spectroscopic solvent shifts. [Pg.155]


See other pages where Analyte, solution magnetic/electrostatic is mentioned: [Pg.171]    [Pg.329]    [Pg.132]    [Pg.343]    [Pg.132]    [Pg.154]    [Pg.397]    [Pg.311]    [Pg.63]   
See also in sourсe #XX -- [ Pg.178 ]




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