… To proceed with the study of the interaction of thiouracils with one or three water molecules,
we begin with analyzing briefly their properties in the gas phase and comparing our data …

… In some of the latest studies, Bader's atoms in molecules (AIM) theory 36 has been used
to … AIM theory essentially deals with the molecular electron density and was first used to …

… The present paper describes a theoretical study using ab initio molecular orbital calculations
and model clusters to obtain thermodynamical information on the formation of NH-bridging …

… molecular properties, separated from solvation effects. Indeed, since the 1980s, the gas-phase
basicity of a large variety of organic molecules … been extended to larger molecules, mostly …

… In the current study we have explored the basicities of Li 2 O, … of the used theoretical
methodologies also the basicities of … We have also calculated the heats of formation for studied …

… Here, we consider B(OCH 3 ) 3 as a probe molecule to study the basicity of MO (100) oxides
by 17 O NMR. This molecule has been used to characterize surface Lewis basic sites in …

… The molecular electrostatic potential and the Fukui function provide … molecules, as well as
a guide to identify the effect of the substituents on the acidity/basicity of these sets of molecules…

… by homologation results in an impractical increase in molecular weight … molecules since
2010. We outline general approaches to the basicity determination, the synergy of theoretical …

… study involves the correlation of experimental basicity parameters with computationally derived
molecular … , rather, to explore which molecular properties lead to a moiety’s basicity. The …

… it does not possess the ability to discriminate sites of slightly different basicity. … basicity (which
is the ultimate scope when a precise basicity scale is needed), a series of probe molecules …