Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

Though YB6 and LaB6 share the same crystal structure, atomic valence electron
configuration, and phonon modes, they exhibit drastically different phonon-mediated …

Some transition metal borides are ultra hard. While not harder than diamond, they are easier
to process and can be cheaper, sparking intense interest. However, we so far cannot predict …

The chemical bond is a fundamental concept in chemistry, and various models and
descriptors have evolved since the advent of quantum mechanics. This study extends the …

Cu-based catalysts are efficient for the upgrading of biomass-derived furfural (FF) to produce
furfuryl alcohol (FOL), and a low amount of Ni doping is promising to improve the catalytic …

According to Koopmans theorem, the derivative of the energy of a canonical molecular
orbital (MO) with respect to nuclear coordinates quantifies its bonding/antibonding character …

Among layered metal diborides, MB2, only MgB2 is a superconductor. We explicate the
details of the chemical bonding in the diboride series, and, based on those, propose a …

This article dwells on the nature of “inverted bonds”, which refer to the σ interaction between
two sp hybrids by their smaller lobes, and their presence in [1.1. 1] propellane. Firstly, we …

On the basis of the bond valence model, an empirical hardness estimation of inorganic
crystals using a simple formula is presented. A new scale, the resistant force per unit area of …

The bonding and antibonding character of individual molecular orbitals has been previously
shown to be related to their orbital energy derivatives with respect to nuclear coordinates …