The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids
since the literature on room temperature molten salts experienced the rapid increase in …

The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for
intermolecular interactions in molecular crystals is extended by calibration against density …

Room-temperature superconductivity has been a long-held dream and an area of intensive
research. Recent experimental findings of superconductivity at 200 K in highly compressed …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The corrosion inhibition performance of two pyrimidine derivatives namely 5-styryl-2, 7-
dithioxo-2, 3, 5, 6, 7, 8-hexahydropyrimido [4, 5-d] pyrimidin-4 (1H) one (PP-1) and 5-(2 …

This study highlights synthesis and characterization of a tetradentate ONNO Schiff base
ligand namely (1, 1′-(pyridine-2, 3-dimethyliminomethyl) naphthalene-2, 2′-diol) and …

Tuning and optimizing the efficiency of light energy transfer play an important role in meeting
modern challenges of minimizing energy loss and developing high-performance …

Peracetic acid (PAA) is a disinfection oxidant used in many industries including wastewater
treatment. β-Lactams, a group of widely prescribed antibiotics, are frequently detected in …

In the present work three new corrosion inhibitors namely ethyl 6-amino-3-methyl-4-(p-tolyl)-
2, 4-dihydropyrano [2, 3, C] pyrazole-5-carboxylate (EPP-1), ethyl 6-amino-3-methyl-4 …