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Nadia Rega
Researcher at University of Naples Federico II
Publications - 93
Citations - 12015
Nadia Rega is an academic researcher from University of Naples Federico II. The author has contributed to research in topics: Excited state & Polarizable continuum model. The author has an hindex of 31, co-authored 87 publications receiving 10763 citations. Previous affiliations of Nadia Rega include Istituto Italiano di Tecnologia.
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Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
TL;DR: The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo.
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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
TL;DR: The polarizable continuum model (PCM) as discussed by the authors was used for the calculation of molecular energies, structures, and properties in liquid solution, in order to extend its range of applications and to improve its accuracy.
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Polarizable dielectric model of solvation with inclusion of charge penetration effects
TL;DR: In this article, an approximate method, recently proposed to include in continuum solvation models the effects of electronic charge lying outside the solute cavity, has been adapted and implemented in the framework of the polarizable continuum model (PCM).
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Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution
TL;DR: In this article, the hyperfine parameters of a number of representative free radicals have been computed by post-Hartree-Fock and density functional approaches including averaging effects from large amplitude vibrations and solvent effects through a recent implementation of the polarizable continuum model.
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Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules.
TL;DR: The study reveals that the relatively cheap 6‐31+G(d,p) basis set performs a very good job for harmonic frequency calculations and that B3LYP anharmonicities are in close agreement with the reference values irrespective of the basis set used.