Encapsulation technology has been extensively used to enhance the stability, specificity,
and bioavailability of essential food ingredients. Additionally, it plays a vital role in improving …

In this review article, we report on the recent progresses in the field of quantum
crystallography that has witnessed a massive increase of production coupled with a …

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR)
with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) …

The electron-donating effect of supports on active metals has been reported to be beneficial
to improve catalytic activity of heterogenized molecule catalysts for CO 2 hydrogenation to …

The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …

By rephrasing the incipit of one of the most influential books: a spectre is haunting science,
the spectre of quantum crystallography. This name is ever more frequent in the scientific …

The QM/ELMO (quantum mechanics/extremely localized molecular orbital) method is a
recently developed embedding technique in which the most important region of the system …

Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate
structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also …

Quantum chemistry offers a large variety of methods to treat excited states. Many of them are
based on a multireference wave function ansatz and are therefore characterized by an …

Hirshfeld atom refinement (HAR) is a method for refining X-ray crystal structures that is able
to provide bond lengths involving hydrogen atoms in statistical agreement with those …