First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Measurements of total scattering spectra from bocaccio (Sebastes paucispinis)

Marine sportfishing in southern California is a huge industry with annual revenues totaling many billions of dollars. However, the stocks of lingcod and six rockfish species have been declared overfished by the Pacific Fisheries Management Council. As part of a multifaceted fisheries management plan, marine conservation areas, covering many million square nautical miles, have been mandated. To monitor the recovery of the rockfish stocks in these areas, scientists are faced with the following challenges: 1) multiple species of rockfish exist in these areas; 2) the species reside near or on the bottom at depths of 80 to 300 m; and 3) they are low in numerical density. To meet these challenges, multifrequency echosounders, multibeam sonar, and cameras mounted on remotely operated vehicles are frequently used (Reynolds et al., 2001). The accuracy and precision of these echosounder results are largely dependent upon the accuracy of the species classification and target strength estimation (MacLennan and Simmonds, 1992).

Theoretical and experimental absorption spectra study of [(FeTPPbipy]·)n provided by TD-DFT calculations

Comunicación a congreso (póster): 11th European Biological Inorganic Chemistry Conference EUROBIC 11. 12-16 September, 2012 - Granada (Spain)