Octahedral Fe(2+) molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation functional able to account accurately for the energetic of the various possible spin-states has not been identified yet. Here, we critically discuss the ...

Smooth potential energy surfaces and analytic gradients are obtained for cavitation, dispersion, and repulsion free energies in the polarizable continuum model using the fixed points with variable areas (FIXPVA) tessellation scheme. In addition, it is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.

We consider the thermally activated quantum diffusion of a molecular dimer in a periodic surface potential by means of a time-dependent wave packet method. We show that the potential energy surface resulting from the interplay of intradimer and dimer-surface interactions can lead to resonant states and predict high tunneling probabilities at specific, below barrier, energies that depend also on...

Noncovalent interactions play a significant role in a wide variety of biological processes and bio-inspired species. It is, therefore, important to have at hand suitable computational methods for their investigation. In this paper, we report on the contribution of dispersion and hydrogen bonds in both stacked and T-shaped catechol dimers, with the aim of delineating the respective role of these...

knowledge of energyconsumption has many uses in industry. factors that are energy dependent have already been studied hence decision making on them are easier. energy demand studies of industry helps us to learn factors that are responsive to this demand. therefore planners can use these collected data in their decision making using the above factors. another use of energy demand can be used as...

a saddle point variational (spv ) method was applied to the dirac equation as an example of a fully relativistic equation with both negative and positive energy solutions. the effect of the negative energy states was mitigated by maximizing the energy with respect to a relevant parameter while at the same time minimizing it with respect to another parameter in the wave function. the cornell pot...