In this paper, we designed new dyes (D-1 to D-5) with anchoring groups to test their stability
for semiconductor surfaces with silyl unit as dye-sensitized solar cells (DSSCs). To …

This review presents the recent advances in solvatochromism and its practical applications
over the last twelve years. It highlights the significance and broad impact of solvent effects …

New organic dyes (H1-H6) for their promising applications as dye sensitized solar cell
(DSSCs) were theoretically designed from 6, 6′-di (thiophen-2-yl)-4, 4′-bipyrimidine (TB) …

Abstract Using Density Functional Theory (DFT) and time-dependent DFT (TD-DFT), we
studied a compound widely used in daily life, namely: Methyl Methacrylate (MMA) monomer …

An experimental and theoretical study based on DFT/TD-DFT approximations is presented
to understand the nature of electronic excitations, reactivity, and nonlinear optical (NLO) …

Measurements and theoretical modeling of the second-order optical nonlinearity of 2-(4-
(dodecyloxy) phenyl)-5-(pyridin-3-yl)-1, 3, 4-oxadiazole (Oxa-4-Py) and 2-(4-(dodecyloxy) …

In recent years, there has been a growing interest in cocrystals as potential materials for
nonlinear optical (NLO) applications due to their enhanced optical properties compared to …

This work uses a sequential Monte Carlo/Quantum Mechanics procedure to discuss how
specific solute-solvent interactions and the photoinduced cis-trans isomerization affect the …

We investigate the effects of solvents on the geometry, absorption spectrum, and first
hyperpolarizability of six push–pull molecules, each containing a 4, 5-dicyanoimidazole …

Abstract Benzanthrone derivatives namely 3-(4-methylpiperazin-1-yl)-7H-benzo [de]
anthracen-7-one [Me-PBA] and 3-(4-phenylpiperazin-1-yl)-7H-benzo [de] anthracen-7-one …