Abstract The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During...

The redox capacitance and its associated quantum component arising from the charging of molecular levels from coupled metallic states are resolvable and quantified experimentally by capacitance spectroscopy (CS). Herein we relate both this N-electron system capacitance directly to conceptual chemistry density functional theory (DFT) and the charging magnitude and associated quantum capacitive t...

We studied whether vision can teach touch to the same extent as touch seems to teach vision. In a 2 × 2 between-participants learning study, we artificially correlated visual gloss cues with haptic compliance cues. In two "natural" tasks, we tested whether visual gloss estimations have an influence on haptic estimations of softness and vice versa. In two "novel" tasks, in which participants wer...

Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine-alkene cycloaddition. We considered that conceptual density functional theory (DFT) could be an effective theoretical framework to rationalize the regioselectivity of the title reaction. Several nitrilimine-alkene cycloadditions were analyzed, for which we could f...

We use computer simulations to test the freezing-point scaling relationship between equilibrium transport coefficients (self-diffusivity, viscosity) and thermodynamic parameters for soft sphere fluids. The fluid particles interact via the inverse-power potential (IPP), and the particle softness is changed by modifying the exponent of the distance-dependent potential term. In the case of IPP flu...

The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbit...

The abilities of humans to discriminate the softness of rubber objects of differing compliance with a hand-held tool (a stylus) was measured under experimental conditions that differed as to how the tool was used and the kind of sensory information available. When the subject actively tapped or pressed the compliant objects, they discriminated softness as well by means of a stylus as they did b...