Although thousands of quantitative structure–activity and structure–property relationships
(QSARs/QSPRs) have been published, as well as numerous papers on the correct …

We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …

Semiempirical molecular orbital methods have a long history. They serve to tackle large
systems and complicated processes beyond the reach of ab initio or density functional …

Observing computational chemistry's proven value to the introduction of new medicines,
Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently …

Halogenated aromatic disinfection by-products (DBPs) are a new type of DBPs that have
been detected in various water bodies. Previous studies have shown that most of them can …

Skin penetration enhancers are used to allow formulation of transdermal delivery systems
for drugs that are otherwise insufficiently skin-permeable. A full understanding of the mode …

Two sets of molecular descriptors, the five experimental Abraham, and the five
COSMOments of Klamt's COSMO-RS, have been compared for a data set of 470 …

A novel series of N-Mannich bases of benzimidazole derivatives were synthesized and
characterized by 1H NMR, IR spectral studies and elemental analysis. The compounds were …

It is shown that the difference in the 1H NMR chemical shift of a protic hydrogen in DMSO
and CDCl3 solvents is directly related to the overall, or summation, hydrogen bond acidity …

Ab initio and empirical methods for predicting solvation energies are reviewed, focusing on
the challenge of predicting the solvation energies of reactive low-concentration species (and …