The charge/discharge curves are invaluable tools for investigating batteries and are part of the “standard set” of measurements when comparing a new, promising battery to existing ones. However, as a theoretical chemist not deeply immersed in electrochemistry, I initially found this concept a bit confusing. So, I decided to dig a little deeper. Introduction Following 10.1007/978-0-387-76424-5, in first approximation, a battery can actually be modeled as a simple reaction between two metallic materials, $A$ and $B$, reacting for example as $A + B \rightarrow AB$.…

When computing thermochemical values for molecules in the gas phase (or, with some approximation, the condensed phase), we generally split the $3N$ degrees of freedom into 3 rotational modes, 3 translational modes (or 2 if the molecule is linear), and the remaining $3N-6$ vibrational modes (or $3N-5$ if the molecule is linear). The latter are typically treated using (quantum) harmonic oscillators (QHOs). This treatment introduces various issues, such as the lack of anharmonicity and, most relevant to the topic at hand, the fact that it describes only a single minimum for each mode.…

So a blog, in 2024? Yeah. I need space to express idea related to my different fields of expertise. We’ll see if it sticks or not ;)…