This review discusses the research being performed on ionic liquids for the separation of
fluorocarbon refrigerant mixtures. Fluorocarbon refrigerants, invented in 1928 by Thomas …

In the last few years, organic corrosion inhibitors have been used as a green alternative to
toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental …

In their seminal work on quantitative structure− activity relationship (QSAR), Hansch and co-
workers predicted in 1962 that Hammett functions and partition coefficients would become …

The development of reliable and extensible molecular mechanics (MM) force fields—fast,
empirical models characterizing the potential energy surface of molecular systems—is …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …

This manuscript provides an overview of the current state of the art in terms of the molecular
modelling of the thermophysical properties of fluids. It is intended to manage the …

The physical properties of four ionic liquids (ILs), including 1-n-butyl-3-methylimidazolium
tetrafluoroborate ([C4C1im][BF4]), 1-n-butyl-3-methylimidazolium hexafluorophosphate …

Machine learning (ML) is having an increasing impact on the physical sciences,
engineering, and technology and its integration into molecular simulation frameworks holds …

Recently, machine learning potential (MLP) largely enhances the reliability of molecular
dynamics, but its accuracy is limited by the underlying ab initio methods. A viable approach …