Machine learning (ML) is increasingly becoming a common tool in computational chemistry.
At the same time, the rapid development of ML methods requires a flexible software …

Molecular dynamics (MD) is a widely-used tool for simulating molecular and materials
properties. It is common wisdom that molecular dynamics simulations should obey physical …

This work provides a procedure and database for obtaining the vibrational frequency scale
factors that align quantum chemically computed harmonic frequencies with experimental …

Here, we present a new approach for obtaining radial distribution functions (RDF) from the
electron diffraction data using a regularized weighted sine least-squares spectral analysis. It …

In this work we discuss the generally applicable Wigner sampling and introduce a new,
simplified Wigner sampling method, for computationally effective modeling of molecular …

With an increase of computational capabilities, ab initio molecular dynamics becomes the
natural choice for exploring the nuclear dynamics of solids. As based on classical …

The study of the electronic and geometric structure of cobalt etioporphyrin-II (CoEP-II) and
parent cobalt porphyrin (CoP) molecules was carried out using density functional theory …

Actinide chemistry appears to be a challenge for both experimentalists and theoreticians.
Radioactivity and computational obstacles lead to a lack of heterogeneous data describing …

The structures of free hemiporphyrazine and dicarbahemiporphyrazine molecules were
determined by gas-phase electron diffraction and DFT calculations. Distance corrections (re …

The conformational properties of the nitro group in nitroxoline (8-hydroxy-5-nitroquinoline,
NXN) were investigated in the gas phase by means of gas electron diffraction (GED) and …