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Excitation energies from ground-state density-functionals by means of generator coordinates
(ROYAL SOC CHEMISTRY, 2009)
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation ...
Time-dependent auxiliary density perturbation theory
(2010)
The recently developed auxiliary density perturbation theory is extended to time-dependent perturbations. As its static counterpart, it is based on auxiliary density functional theory in which the Coulomb and exchange-correlation ...
Time-dependent auxiliary density perturbation theory
(2010)
The recently developed auxiliary density perturbation theory is extended to time-dependent perturbations. As its static counterpart, it is based on auxiliary density functional theory in which the Coulomb and exchange-correlation ...
Structure and absolute configuration of a secolignan from Peperomia blanda
(Elsevier B.V., 2011-09-01)
A secolignan, (-)-2-methyl-3-[bis(3 ',4 '-methylenedioxy-5 '-methoxyphenyl) methyl] butyrolactone (1), with a rare cis configuration was isolated from the aerial parts of Peperomia blanda (Piperaceae). The structure of ...
Structure and absolute configuration of a secolignan from Peperomia blanda
(Elsevier B.V., 2011-09-01)
A secolignan, (-)-2-methyl-3-[bis(3 ',4 '-methylenedioxy-5 '-methoxyphenyl) methyl] butyrolactone (1), with a rare cis configuration was isolated from the aerial parts of Peperomia blanda (Piperaceae). The structure of ...
Electronic structure of a hydrogenated gallium nitride nanoparticle
(2015-01-01)
This paper investigates the geometrical, electronic, and optical properties of a Ga<inf>24</inf>N<inf>24</inf>H<inf>46</inf> nanoparticle using Density Functional Theory (DFT). The results show that this nanoparticle ...
Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells
(Springer, 2016)
We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection ...
On the performance of ruthenium dyes in dye sensitized solar cells: A free cluster approach based on theoretical indexes
(Springer Verlag, 2016)
© Springer-Verlag Berlin Heidelberg 2016. The performance of ruthenium dye sensitized solar cells (DSSC) with different types of ligand was studied by means of a theoretical model where the ruthenium complex is bound to ...
Effects of oxidation on the plasmonic properties of aluminum nanoclusters
(Royal Society of Chemistry, 2017-11)
The scouting of alternative plasmonic materials able to enhance and extend the optical properties of noble metal nanostructures is on the rise. Aluminum is endowed with a set of interesting properties which turn it into ...
Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory
(DMPIGrupo de Física Atómica y MolecularBasilea, Suiza, 2022)