A new aspherical scattering factor formalism has been implemented in the crystallographic
least-squares refinement program SHELXL. The formalism relies on Gaussian functions and …

Single-crystal X-ray diffraction studies are among the best experimental methods for
elucidating the structure of chemical compounds. Recently, their focus has been shifted …

The inhibition efficiency of N-and/or O-containing compounds for the corrosion of metals and
alloys in aggressive media is an essential theme. For this purpose, a newly synthesized and …

The transferable aspherical pseudoatom data bank, UBDB2018, is extended with over 130
new atom types present in small and biological molecules of great importance in biology …

Our new model of electron density augmented by point charges (aug-PROmol) provides an
estimation of electrostatic interaction energies including penetration effects …

Рентгеноструктурный анализ монокристаллов, в основе которого лежит
взаимодействие рентгеновского излучения с электронами вещества, по праву …

Computational chemistry has become a standard tool for investigations in all branches of
chemistry. Visualizing and interpreting electronic structure simulations, and predicting the …

From the ancient times the discrete nature of matter was presumed. However, the centuries
had passed till atoms and molecules were considered the basic building block of matter …