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Electronic Structure of Carotenoids in Natural and Artificial Photosynthesis
This chapter is about a theoretical study applied to six carotenoids present in vegeta‐ bles containing carotenes and xanthophylls. Electronic properties are analyzed such as energy in frontierExpand
Effects of sulfur substitutional impurities on (ZnO)n clusters (n = 4–12) using density functional theory
In this theoretical work we used Density Functional Theory, B3LYP and Lanl2dz basis set to study (ZnO)n nanoclusters (n = 4–12) with sulfur as substitutional impurity. We study the effects when oneExpand
Computational Study of Cage Like (ZnO)12 Cluster Using Hybrid and Hybrid Meta Functionals
Density Functional Theory employing hybrid and M06 functionals in combination with three different basis sets is used to calculate the ground state of a cage like (ZnO)12 nanocluster which has beenExpand
Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology
We use ONIOM (QM/MM) methodology to carry out geometry calculations in a 4-atom nanocluster supported by an (8, 8) armchair carbon nanotube with and without defects employing LSDA/SDD for the QMExpand
Solvent Effects on Dye Sensitizers Derived from Anthocyanidins for Applications in Photocatalysis
Anthocyanidins under the effects of solvents water, ethanol, n-hexane, and methanol are interesting due to their suitability as natural dyes for photocatalytic applications. In this chapter, DFT andExpand
Effects of Sulfur Substitutional Impurities on ZnO Structure Using Density Functional Theory
Zinc oxide (ZnO) electrical properties can be modified by addition of impurities or defects such as vacancies or other substances. We use sulfur (S) as a substitutional impurity and present aExpand
Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis
Geometrical and electronic properties of the main photosynthetic pigments in higher plants such as chlorophylls and xanthophylls were studied to find potential candidates that were able toExpand