Hydrogen bond networks of ammonia clusters: What we know and what we don’t know

The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

“…The junction type is related to the many-body expansion of FMO needed for an accurate description; many-body expansions in QM are a hot topic related to the cooperative interaction effects in chemistry. [57][58][59][60] Adsorption of small guest molecules has been studied, and the calculated adsorption energies are in agreement with experimental results, with a high correlation coefficient obtained for a series of molecules, demonstrating the good accuracy of a very fast QM method DFTB for studying adsorption in porous materials.…”

“…The junction type is related to the many-body expansion of FMO needed for an accurate description; many-body expansions in QM are a hot topic related to the cooperative interaction effects in chemistry. 57–60…”

A Tug of War between the Self‐ and Cross‐associating Hydrogen Bonds in Neutral Ammonia‐Water Clusters: Energetic Insights by Molecular Tailoring Approach

“…[22,23] Thus, the study of ammonia-water clusters is helpful to understand the properties of the microsolvation phenomenon. [24] To understand these interactions at the molecular scale, many experimental and theoretical studies have been carried out on water [25][26][27][28][29][30] as well as ammonia [31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] clusters. However, the knowledge of such individual interac-tions seems to be missing from the literature apart from some preliminary investigations discussed below.…”

“…At the coupled-cluster singles and doubles with perturbative triples (CCSD(T)) employing complete basis set limit (CBS), this value of BE in ammonia dimer was reported to be 3.1 kcal mol À 1 by Rezac and Hobza. [37] Employing the Minnesota-06 DFT functional with 54 % of Hartree-Fock (HF) exchange (M06-2X) using 6-31 + + G(d,p) basis sets, Malloum and co-workers [38,39] reported the two-dimensional (2D) and three-dimensional (3D) structures of neutral (NH 3 ) n (n = 2-10, 20, 30, 40, 50) clusters. The BEs for (NH 3 ) n (n = 2-10) clusters were reported to be between 2.5 to 45.8 kcal mol À 1 at MP2 level.…”

Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method

“…The cooperativity of interactions is a very deep and interesting topic, often referred to as a many-body picture of interactions, which is a hot subject of active research in theoretical ,− and computational ,, chemistry. Cooperative effects on the charge delocalization have been discussed for surface adsorption .…”