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Your search keyword '"Perpete, Eric A."' showing total 2 results
Start Over Author "Perpete, Eric A." Topic density functionals -- analysis
2 results on '"Perpete, Eric A."'

1. Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers

Author

Jacquemin, Denis, Femenias, Antoine, Chermette, Henry, Ciofini, Ilaria, Adamo, Carlo, Andre, Jean-Marie, and Perpete, Eric A.

Subjects
Density functionals -- Analysis, Hartree-Fock approximation -- Analysis, Chemicals, plastics and rubber industries
Abstract

The bond length alternation (BLA )of increasingly long oligomers by using six hybrid functionals and the Hartree-Fock model is calculated. It is shown that inclusion of self interaction corrections (SIC)dramatically improves the computed BLA (compared to pure-DFT) for medium chain lengths.

Published
2006

2. Ab initio investigation of the n -> [pi.sup.*] transitions in thiocarbonyl dyes

Author

Jacquemin, Denis, Wathelet, Valerie, and Perpete, Eric A.

Subjects
Density functionals -- Analysis, Organic dyes -- Properties, Organic dyes -- Optical properties, Ultraviolet spectroscopy -- Analysis, Chemicals, plastics and rubber industries
Abstract

An ab initio procedure relying on the combination of time-dependent density functional theory and polarizable continuum model is used for calculating the n -> [pi.sup.*] transitions in more than 100 thiocarbonyl dyes. The pros and cons of the most widely used hybrids, as well as the role of f polarization functions are discussed.

Published
2006

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