Sugarcane is a source for sugar production worldwide and the current benchmark first-generation feedstock for efficient biofuel production. The abundance and the potential of low supply cost within a diverse portfolio ...

In recent papers we defined a theoretical frame aimed at characterizing the hardness and potential energy profiles along a reduced reaction coordinate (omega) varying from 0 to 1. In this paper we generalize that model to ...

The effects that a polarizable medium exerts on the electronic chemical potential and the chemical hardness of neutral and charged molecules are discussed in detail, using the continuum approach based on the polarizable ...

In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a ...

Voltage- and incremental charge capacity-composition curves for the electrochemical formation of intercalates LixMoS2 were analyzed at the molecular level by developing a quantum chemical model focused on the variation of ...