Following the systematic nomenclature recommended by the IUPAC for other π, σ-hole
interactions, a nobel gas (or aerogen) bond (NgB) is defined as the attractive interaction …

We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …

Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to
influence the properties of large molecular systems. In this work, we investigate how strong …

We report a thorough theoretical and computational investigation of the effect of dye
adsorption on the TiO2 conduction band energy in dye-sensitized solar cells that is aimed at …

The CO stretching response upon coordination to a metal M to form [(L) nM (CO)] m
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …

We critically review recent experimental and theoretical investigations into some key aspects
of the chemistry of gold (I) complexes of the type [L–Au–S]+ X–(L= NHC carbenes and …

Energy decomposition analysis (EDA) is a well-established approach to dissect the
interaction energy into chemically sound components. Despite the inherent requirement of …

Chemical and photochemical reactivity, as well as supramolecular organization and several
other molecular properties, can be modified by strong interactions between light and matter …

19F, 1H HOESY, diffusion, and temperature-dependent 19F and 1H NMR studies allowed
us to unequivocally probe the association between the frustrated PR3/B (C6F5) 3 (1, R …

Many schemes for decomposing quantum-chemical calculations of intermolecular
interaction energies into physically meaningful components can be found in the literature …