Until recently,“room-temperature”(< 100− 150 C) liquidstate electrochemistry was mostly
electrochemistry of diluted electrolytes 1− 4 where dissolved salt ions were surrounded by a …

In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …

Solubility prediction remains a critical challenge in drug development, synthetic route and
chemical process design, extraction and crystallisation. Here we report a successful …

Inspired by the electron transfer properties of quinones in biological systems, we recently
showed that quinones are also very promising electroactive materials for stationary energy …

In this review we will discuss recent advances in computational prediction of solubility in
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …

The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

Rapid solvent selection is of great significance in chemistry. However, solubility prediction
remains a crucial challenge. This study aimed to develop machine learning models that can …

The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …

We previously reported a potent small molecule Mer tyrosine kinase inhibitor UNC1062.
However, its poor PK properties prevented further assessment in vivo. We report here the …

Solubility measurements of metastable polymorphs are often complicated by solvent-
mediated transformation toward more stable forms. In this review, we first summarize …