Quinones are one of the most promising and widely investigated classes of redox active
materials for organic aqueous redox flow batteries. However, quinone-based flow batteries …

The sublimation enthalpy of energetic compounds is often predicted using quantum
chemistry (QC) based quantitative structure–property relationship (QC-QSPR), which is …

A computational methodology for calculation of sublimation enthalpies of molecular crystals
from first principles is developed and validated by comparison to critically evaluated …

Crystal lattice energy is a key property affecting the ease of processing pharmaceutical
materials during manufacturing, as well as product performance. We present an extensive …

Different crystal forms of molecular solids have different physical, mechanical and chemical
properties and the control of the solid-state form or the preparation of new forms …

We present an innovative method for predicting the dynamic electron correlation energy of
an atom or a bond in a molecule utilizing topological atoms. Our approach uses the machine …

Synthesis of multicomponent solid forms is an important method of modifying and fine-tuning
the most critical physicochemical properties of drug compounds. The design of new …

The separation of an enantiomer from a racemic mixture is of primary relevance to the
pharmaceutical industry. The thermochemical properties of organic enantiopure and …

PRFFECT is a computer program to aid with spectral preprocessing and the development of
classification models. Via a simple text interface, PRFFECT allows users to select …

The enthalpy and Gibbs energy of sublimation are predicted using quantitative structure
property relationship (QSPR) models. In this study, we compare several approaches …