DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds
This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p)
basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship …
basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship …
Unveiling the Excited State Dynamics of Indole in Solution
In this paper, we reconstruct in detail the dynamics of the emitting electronic excited state of
aqueous indole, investigating its relaxation mechanism and kinetics to be related to the time …
aqueous indole, investigating its relaxation mechanism and kinetics to be related to the time …
Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study
Fluorescein, one of the brightest fluorescent dye molecules, is a widely used fluorophore for
various applications from biomedicine to industry. The dianionic form of fluorescein is …
various applications from biomedicine to industry. The dianionic form of fluorescein is …
An inquisitive study on photophysical properties of few modified indole derivatives
T Banana, SS Rajput, N Chandravanshi… - … Physics Letters B, 2024 - World Scientific
Indole is an interesting molecule that exists in nature as a part of several important
biomolecules including melatonin—a chemical that maintains the circadian rhythm in human …
biomolecules including melatonin—a chemical that maintains the circadian rhythm in human …