Noncovalent interactions are of utmost importance. However, their accurate treatment is still
difficult. This is partially induced by the coexistence of many types of interactions and …

A hydrogen bond for a local-minimum-energy structure can be identified according to the
definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation …

Under topological guidance, the self‐assembly process based on a tetratopic porphyrin
synthon results in a hydrogen‐bonded organic framework (HOF) with the predicted square …

An electron density (ED)-based methodology is developed for the automatic identification of
intermolecular interactions using pro-molecular density. The expression of the ED gradient …

Extraction of the chemical interaction signature from local descriptors based on electron
density (ED) is still a fruitful field of development in chemical interpretation. In a previous …

The NonCovalent Interaction index (NCI) enables identification of attractive and repulsive
noncovalent interactions from promolecular densities in a fast manner. However, the …

The covalent chemical bond is intimately linked to electron sharing between atoms. The
recent independent gradient model (IGM) and its δ g descriptor provide a way to quantify …

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …

The hydrogen bond (H‐bond) energies are evaluated for 18 molecular crystals with 28
moderate and strong O H··· O bonds using the approaches based on the electron density …

DFT studies were performed to evaluate the chemotherapeutic potential of gC 3 N 4 as a
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …