In this work, we focus our attention on the influence of 2nd-row transition metals on the
structural geometries, electronic structures, and absorption characteristics of porphyrin …

Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and
enzymes or protein activity being prominent examples. Their deep understanding thus …

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …

Photoinduced charge transfer (CT) is a fundamental process that determines the overall
energy conversion efficiency of organic solar photovoltaic cells (OPVs). This review focuses …

The frontier orbitals of 22 isolated and characterized C60 (CF3) n derivatives, including
seven reported here for the first time, have been investigated by electronic spectroscopy (n …

In the present work density functional theory (DFT) and time-dependent semiempirical
ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state …

Electronic and vibrational structures of pyrrole oligomer and its derivatives were established
on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) …

The application of computational chemistry in resolving photochemical and photobiological
problems depends on theoretical models and calculation strategies that allow an …

Using a computational strategy based on density functional theory calculations, we
successfully designed a fluorescent sensor for detecting Zn2+ [J. Phys. Chem. B 2006, 110 …

Detection of toxic carbonyl gases such as acetone, formaldehyde, and phosgene by
polyaniline emeraldine salt (PANI ES) was theoretically investigated using the UB3LYP/6 …