Search

Your search keyword '"REGA N."' showing total 9 results
Start Over Author "REGA N." Publisher elsevier bv
9 results on '"REGA N."'

2. Excitonic luminescence of Cu(In,Ga)Se2

Author

Rega, N., primary, Siebentritt, S., additional, Albert, J., additional, Nishiwaki, S., additional, Zajogin, A., additional, Lux-Steiner, M.Ch., additional, Kniese, R., additional, and Romero, M.J., additional

Published
2005
Full Text
View/download PDF

9. A plane wave implementation of the polarizable continuum model

Author

Maurizio Cossi, Vincenzo Barone, F. De Angelis, Nadia Rega, A. Sgamellotti, DE ANGELIS, F., Sgamellotti, A., Cossi, M., Rega, Nadia, Barone, Vincenzo, and Rega, N.

Subjects
SOLVENT, Basis (linear algebra), PSEUDOPOTENTIALS, Chemistry, SURFACES, Gaussian, Plane wave, Solvation, SOLVATION FREE-ENERGIES, MOLECULAR-DYNAMICS, 2ND DERIVATIVES, SOLVENT, PSEUDOPOTENTIALS, COMPUTATION, SURFACES, General Physics and Astronomy, COMPUTATION, Polarizable continuum model, Molecular physics, symbols.namesake, Dipole, Atomic orbital, MOLECULAR-DYNAMICS, Quantum mechanics, SOLVATION FREE-ENERGIES, symbols, 2ND DERIVATIVES, Physics::Chemical Physics, Physical and Theoretical Chemistry, Basis set
Abstract

We have implemented the polarizable continuum model for solute–solvent interactions into a plane-wave (PW) Car–Parrinello code. A comparison between PW and Gaussian-type orbitals (GTO) basis sets implementations, concerning solvation energies and dipole moments of a number of small systems, is reported. All the computations have been performed using the BPW91 exchange-correlation functional. GTO calculation has been performed using the 6-311G(d,p) basis set for geometry optimizations, and the aug-cc-pVTZ basis for energies and dipole moments. PW calculations were carried out on the Gaussian optimized geometries, up to an energy cutoff of 30 Ry. Excellent agreement between PW and GTO calculations is obtained, with average deviations of solute–solvent interaction energies lower than 0.5 kcal/mol.

Published
2000
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results