Materials that change phase (eg, via melting) can store thermal energy with energy densities
comparable to batteries. Phase change materials will play an increasing role in reduction of …

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 …

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

In this study, a molecular modeling approach was used to identify the most effective natural
hydrophobic deep eutectic solvents (HDESs) for extracting the emerging pollutants …

Vegetable oils (VOs) are one of the most promising renewable sources of phase change
materials (PCMs). Although several studies have been published, there are no …

The pitaya peel (Hylocereus undatus) was carbonized in the presence of ZnCl 2 to obtain a
carbon-based adsorbent to remove the Metanil Yellow dye (MY) from colored waters. The …

An approach for the calculation of the vaporization enthalpies of aromatic and
heteroaromatic compounds at T= 298.15 K with accuracy competitive with experiment was …

The accuracy of thermochemical prediction methods is strongly dependent on the size of the
set of training data. Group additivity is an interpretable modeling strategy that can be …

Recently we proposed a system of methods for evaluation of the phase transition enthalpies
of aromatic and heteroaromatic compounds, on the one hand, and aliphatic compounds, on …

Brominated flame retardants (BFRs) are bromine-bearing additives added to the polymeric
fraction in various applications to impede fire ignition. The Stockholm Convention and …