The principle of operations of the VEDA program written by the author for Potential Energy
Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the …

This work was inspired by a previous report [Janjua, MRSA Inorg. Chem. 2012, 51, 11306−
11314] in which the nonlinear optical (NLO) response strikingly improved with double …

In this study, density functional theory (DFT) and time‐dependent DFT (TD‐DFT) theory are
use to shed light on how the number of thiophene rings in π‐conjugated system influence …

In this study, we designed a series of pyrene-based donor-π-donor-π-acceptor compounds
(HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor …

In this study, indigo based dyes with high non-linear optical response have been
investigated. Density functional theory (DFT) was used to study non-linear optical properties …

The present study deals with the adsorption of levofloxacin (LVX) and gemifloxacin (GMX),
two types of antibiotic contaminants from aqueous solutions. A granular silica pillared clay …

This quantum mechanical study was performed to assess the accuracy of level of theory for
the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM …

In this study, density functional theory and time-dependent density functional theory are
used to determine how the size of π-conjugated system influences the absorption spectra …

In this study we have used density functional theory (DFT) to calculate nonlinear optical
properties and simulate the UV-VIS absorption spectra of ruthenium acetylide complexes …

Due to the worldwide concern about emerging contaminants in aqueous systems, the main
objective of the present study is the adsorption of gemifloxacin (GMF), a fluoroquinolone …