Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in fluorescence quantum yield, and in absorption and emission maxima, are ...

The fact that the dissymmetry factor (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical ...

In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a ...

A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. ...

Os ciclofanos, em especial os para-ciclofanos, são sistemas muito estudados desde a década de 1950 devido à sua estrutura eletrônica pouco usual. Dita estrutura lhes proporciona características interessantes para aplicações ...

The explicit simulation of time dependent electronic processes requires computationally onerous routes involving the temporal integration of motion equations for the charge density. Efficiency optimization of these methods ...

We revisited the photophysics the Methylene Violet (MV) Bernthsen dye in aprotic solvents to rationalize both its peculiar solvatochromism, which cannot be explained by the standard solvatochromic empirical models, and the ...