Enhancing fluorescence of benzimidazole derivative via solvent-regulated ESIPT and TICT process: A TDDFT study

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

Natural Sciences, Chemistry, Physics +14

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations

Natural Sciences, Chemistry, Materials Science +17

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:  Theoretical Bases, Computational Implementation, and Numerical Applications

Benedetta Mennucci, Éric Cancès, J. Tomasi · The Journal of Physical Chemistry B · 1997 · 2.2K citations

Natural Sciences, Chemistry, Physics +17

Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges

Roberto Cammi, J. Tomasi · Journal of Computational Chemistry · 1995 · 1.4K citations

Natural Sciences, Chemistry, Computational Biophysics +12