UV-selective organic absorbers for the cosensitization of greenhouse-integrated dye-sensitized solar cells: synthesis and computational study

Abstract

Molecular cosensitization is favorable for manipulating solar radiation through the judicious choice of cosensitizers having complementary absorption spectra.

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…All other parameters presented in Table 6 further confirmed the noncovalent nature of the studied surfaces, as the values observed are in a good agreement with the previous values observed for noncovalent interactions. 65 The strongest bond in complexes further suggested the reactivity and the sensing ability of the studied surfaces. It very important to point out that hydrogen bonds were also observed from the interaction of the doped surface with the adsorbate, as presented in Table 6 .…”

Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

“…Therefore, assigning the dominant configurations of the electronic states will depend on NTOs analysis as visualised in Fig. 5(b) and S10(b) † 68 . In addition, shifts of absorption peaks greater than 5 nm will be considered experimentally detectable based on the report by Tomić et al , 27 in which they predicted the detection of the AMP precursor ephedrine by its potential sensor fullerene.…”

“…5(b) and S10(b). † 68 In addition, shis of absorption peaks greater than 5 nm will be considered experimentally detectable based on the report by Tomić et al, 27 in which they predicted the detection of the AMP precursor ephedrine by its potential sensor fullerene.…”

Computational exploration for possible reaction pathways, regioselectivity, and influence of substrate in gold-catalyzed cycloaddition of cyanamides with enynamides

“…This method is also a relatively recognized and reliable calculation method. [28][29][30][31][32][33] Recently, there have also been some related reports on goldcatalyzed DFT studies. [34][35][36] Moreover, in the recalculation, a larger basis set SDD with extra f 37 /outer p 38 functions for gold, 6-311++G(2d,2p) basis set for other atoms, with the experimental system of dichloroethane (DCE) as the solvent based on (IEFPCM-SMD) solvation model 39,40 is used.…”