Bond breaking has emerged as a new tool to postsynthetically modify the pore structure in
metal–organic frameworks since it allows us to obtain pore environments in structures that …

This density functional theory investigation aims to assess the hydrogen adsorption potential
of bare and metal catalysts (Ni, Pd, and Cd) decorated Al 12 P 12, B 12 P 12, and C 24 …

The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids
(FLA), and Goitrin (GOI) onto the novel gallium–metal organic framework (MOF) and …

Two novel copper (II) complexes [Cu (2mni) 2 (H2O) 2](NO3) 2· 2H2O (1) and [Cu (2mni) 2
(NO3) 2](2), where 2mni is 2-methyl-5-nitroimidazole, were prepared and characterized in …

The n→ π* interactions were studied in amides and thioamides systems models, through the
analysis of the electron density topology along with the Natural Bonding Orbital (NBO) …

The molecular structure of a van der Waals-bonded complex involving 2, 6-di-tert-
butylphenol and a single argon atom has been determined through rotational spectroscopy …

Abstract Telluronium salts [Ar2MeTe] X were synthesized, and their Lewis acidic properties
towards a number of Lewis bases were addressed in solution by physical and theoretical …

Halogen-bond-based organocatalysis is a promising alternative to extensively explored
hydrogen-bond-based catalysis. This paper presents a comprehensive theoretical …

Enantioselective ion pair catalysis has gained significant attention due to its ability to exert
selectivity control in various reactions. Achiral counterions have been found to play crucial …

Microplastics (MPs) have recently attracted a lot of attention worldwide due to their
abundance and potentially harmful effects on the environment and on human health. One of …