Computational studies on luminescent properties of lanthanides chelates are important for
the pre-synthetic design of new luminescent materials. However, the development of suited …

Quantum chemical bonding descriptors based on the total and overlap density can provide
valuable information about chemical interactions in different systems. However, these …

Abstract This study utilizes Density Functional Theory (DFT) alongside the Chemical Bond
Overlap (OP) Model and Quantum Theory of Atoms in Molecules (QTAIM) to reinterpret the …

In this study, we introduce a state-of-the-art approach to enhance the fitting accuracy of
theoretical intensity parameters in lanthanide spectroscopy. Lanthanide-based compounds …

Context This study delves into the chemical nuances of thiophenols and their derivatives
through a comprehensive computational analysis, moving beyond traditional energetic …

FEREBUS is a Gaussian process regression (GPR) engine embedded in the large
machinery of FFLUX, a novel machine learnt force field developed from scratch through …

The chemical bond is a fundamental concept in chemistry, and various models and
descriptors have evolved since the advent of quantum mechanics. This study extends the …

This study provides new theoretical insights into the vibrational spectra of Ln (III) complexes,
along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting …

In this work, Cl−+ AR 3 Cl reactions (with A= C and Si, and R= H, Me, Et, Cl, and F) were
investigated to evaluate the A–R spectator bond properties at the ω-B97X-D/SPK-TZP level …

Natural occurring O-sulfated flavonoids have been reported from the plant specie Wissadula
periplocifolia Presl.(Malvaceae). Sulfated flavonoids are considered uncommon flavonoid …