Herein, we review state-of-the-art computational chemistry approaches utilized to routinely
investigate non-covalent interactions, from weak hydrogen bonds, to π-stacking and σ-hole …

To achieve new breakthroughs in the development of synergistic antiviral medication
cocrystals of acyclovir (AYL) with phenolic acids, a cocrystallization-driven strategy for …

A novel cocrystal is designed based on the Csingle bondH… O, Osingle bondH… O
hydrogen bonding interactions and characterized using single crystal X-ray diffraction …

Urolithins (Uro) are human microflora-derived metabolites of ellagic acid and ellagitannins. It
has been shown to be a powerful modulator of oxidative stress, agents with potential anti …

Density functional theory (DFT), quantum theory of atom in molecule (QTAIM), and natural
bond orbital (NBO) have been performed for geometry optimization, binding energy …

Vitamin C is an important human micronutrient. It has many vital biological functions in
human health. In this research paper, the molecule of vitamin C was optimized and energy …

Apart from traditional work, we present here a new idea for an intermolecular interaction
between an organic acceptor (oxalic acid, OX) and imidazole donor (IZ) to synthesize a …

It is extremely challenging but greatly significant to predict the appropriate cocrystal/salt
coformers for the design and preparation of functional multicomponent crystals without an …

To emphasize the superiority of uracil (UR) in ameliorating biopharmaceutical
characteristics of marine antitumor medicine cytarabine (ARA), thus gaining some innovative …

The discharge of phenols into the aquatic environment has detrimentally affected human
health and the aquatic ecosystem. Hence, removing phenols from polluted water bodies has …