Studies on the structure and properties of complexes and crystals with halogen bonding
accompanied by different secondary non-covalent interactions are summarized. The signs of …

We present and evaluate dispersion corrected Hartree–Fock (HF) and Density Functional
Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The …

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 …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

Nanomaterials have attracted great interest in recent years due to their unique surface
properties. The high surface to volume ratio of these materials has significant implications …

Background Urease belongs to the family of amid hydrolases with two nickel atoms in their
core structure. On the basis of literature survey, this research work is mainly focused on the …

In view of the research-substantiated comparative efficiency of nontoxic and bioavailable
nanomaterials synergic with human systems for drug delivery, this work was aimed at …

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 …

Tetraphenylethylene (TPE) can be used to construct fluorescent probes with typical
aggregation-induced emission (AIE) behavior for next-generation sensing applications …

With increasing incidences of antifungal resistance, biofilm formation, and its predilection for
vulnerable populations, Candida albicans have been reported to cause a wide range of …