We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

Abstract Machine learning (ML) outperforms traditional approaches in many molecular
design tasks. ML models usually predict molecular properties from a 2D chemical graph or a …

Chiroptical spectroscopy techniques for the differentiation of enantiomers in the condensed
phase are based on an established paradigm that relies on symmetry breaking using …

Recent developments in molecular rotational resonance (MRR) spectroscopy that have
enabled its use as an analytical technique for the precise determination of molecular …

This study aimed to investigate the anticonvulsant effects of citronellal (CIT) and possible
underlying mechanisms through an isoniazid (INH)-induced seizure (convulsion) via in vivo …

The rotational spectrum of perillyl alcohol, a naturally occurring, chiral, dietary monoterpene,
was investigated using a chirped pulse Fourier transform microwave spectrometer and a …

The flexibility of a molecule has important consequences on its function and application.
Vibrational Circular Dichroism (VCD) is intrinsically an excellent experimental technique to …

This work reports on new software for automatic conformer energy benchmarking
calculations for flexible molecules. The software workflow consists of four parts …

The aggregation of aromatic species is dictated by inter‐and intramolecular forces. Not only
is characterizing these forces in aromatic growth important for understanding grain formation …

Direct analyses of crude reaction mixtures have been carried out using molecular rotational
resonance (MRR) spectroscopy. Two examples are presented, a demonstration application …