Low reorganization free energies are necessary for fast electron transfer (ET) reactions. Hence, rational design of redox proteins with lower reorganization free energies has been a long-standing challenge, promising to yield a deeper understanding of the underlying principles of ET reactivity and to enable potential applications in different energy conversion systems. Herein we report studies ...

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively atomic positions and not simulation temperature. This disregards effect of thermally-excited electrons, that is important in metals, essential to description warm dense matter. An accurate physical these effects requires nuclei move a temperature-dependent electronic f...

The electronic free energies in metal clusters are calculated based on a simple ladder spectrum for the level degeneracies three and four, compared with known results one two. low-temperature asymptotic high-temperature energy differences of particles different electron numbers generalized to spectra any degeneracy. Remarkably, do not approach zero at high size-independent Fermi energies.

mental process by which virtually all organisms obtain energy. For this reason, biochemists are interested in electrochemically characterizing proteins that make up electron transport pathways. They are also interested in understanding at a molecular level how a protein’s structure influences its electron transfer function. In this study, the electron transfer protein rubredoxin (F1) from the d...

Beams of sodium atoms with energies of a few eV are crossed with a beam of oriented CH3NO2 molecules to study the effect of collision energy and orientation on electron transfer. The electron transfer produces Na+ ions and free electrons, parent negative ions (CH)NO2-), and fragmentation ions NO2- and O- in proportions that depend on the collision energy. The steric asymmetry is very small or z...

we utilize isotherm models in contributing to scholarly knowledge in simple terms, to measure the forces or energy defining certain adsorption phenomenon. gas chromatography coupled with mass spectrophotometer detector (gcms) was utilized to measure equilibrium phase atrazine after adsorption onto shea nut shells (ss) acid derived activated carbon. data were fitted into the d-r and temkin isoth...

We report calculations for exclusive ionization-excitation Compton cross sections, both total and differential in energy transfer, for n = 3–5 of the negative hydrogen ion and the helium atom. We find that, unlike the cross section for n = 1 and 2, the exclusive cross sections for n 3 are not very sensitive to atomic parameters such as geometric size and electron correlation. We discuss differe...