Concepedia

Electronic distribution and solvatochromism investigation of a model radical (2,2,6,6-tetramethylpiperidine N-oxyl: tempo) through TD-DFT calculations including PCM solvation

Jacques Lalevée, X. Allonas, Patrice Jacques

Journal of Molecular Structure THEOCHEM · 2006 · 29 citations · 19 references

DOI

Concepts

References

19

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 · 8.8K citations

, , +8

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 · 6.7K citations

, , +15

Time-dependent density functional theory for molecules in liquid solutions

Maurizio Cossi, Vincenzo Barone · The Journal of Chemical Physics · 2001 · 2K citations

, , +13

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

, , +16

Fast Evaluation of Geometries and Properties of Excited Molecules in Solution:  A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile

Roberto Cammi, Benedetta Mennucci, Jacopo Tomasi · The Journal of Physical Chemistry A · 2000 · 606 citations