Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

A critical review of vapor pressure data for military, civilian, and homemade explosives,
explosive precursors, and explosive taggants is presented. It gives reference to a large …

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 …

Background The pathways of thermal instability of amino acids have been unknown. New
mass spectrometric data allow unequivocal quantitative identification of the decomposition …

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 …

A benchmark for non-covalent interactions in solids (C21) based on the experimental
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …

Sugar alcohols as phase change materials (PCM) are very promising due to their high
storage capacity, safety and economic reasons. Their phase change temperatures make …

In an attempt to extend the applicability of the W1 and W2 ab initio computational
thermochemistry methods, we propose explicitly correlated versions thereof, denoted W1 …

Peracetic acid (PAA or CH 3 COOOH) is an emerging disinfectant with a low potential to
form carcinogenic disinfection by-products (DBPs). Basic thermodynamic properties of PAA …