 I want to understand exactly how electric chemical reactions work. And electric chemical reactions are really ubiquitous in our lives. So we have them, for example, in the batteries of our smartphones. We will have them in the batteries of electric vehicles. There are other emerging, very promising and interesting applications. We also have some unwanted electric chemical reactions that degrade over time those electrical chemical devices that we use. For all these applications, we need to understand exactly how these reactions work. Now you may say, well, electrochemistry, that's the science of the 19th century. So shouldn't we know everything about this? Actually, we don't. We understand electrochemistry very well on the macro scale to mesoscale level. But electrochemical reactions are inherently local, they're microscopic in nature. We need to understand them really at the quantum, atomic size level. Let's do a little thought experiment. We take a glass of water, we add two electrodes into the water, and then we connect the two electrodes with a battery. What happens then is there will be an electric current that flows through the electrodes, through the water, and it will split the water. So there will be hydrogen rising up at one of the electrodes, oxygen at the other of the electrodes. But how that exactly happens? For that, we need to zoom in down to the atomic level, add the interface between the electrode and the liquid water. Why do we really need to understand what happens there? We know what goes in, water and current, and we know what comes out, hydrogen. Because the electrode, for example, could be consumed in the process, or the reaction could be very slow. Indeed, we might need to add what we call a catalyst to speed up the reaction, but that does not itself take part in the reaction. And for that, we need to understand precisely how these mechanistic details work, to allow us to design exactly those devices with the performance that we want. In the ideal world, we'd have a kind of super microscope, so that we can just image, take a movie of the whole process in real time, at the atomistic scale, at the quantum level. But of course, this kind of microscope, it does not exist. Normally, what one would do in these cases is, we, for example, freeze the whole system, take it out and look at the frozen system. Or we might just take out the electrode, we look at the electrode before and after, put it into ultra high vacuum and characterize it there. But this is not telling us anything about the process itself, about the dynamics. And that's our key question, we want to understand the actual dynamics. So, we went a different route. In principle, all the laws of nature that govern these systems are known. So we could work out what these systems do, from what we call first principles. Just based on these laws of nature. Solve the equations and predict what exactly happens. So we phrase our question in a very specific way. We make an atomistic model out of this. Then we have to solve the fundamental equation of quantum mechanics. The Schrödinger equation. And that tells us very much about these systems. We can even make movies of these kinds. By computing forces on the electrons and the atoms, and then move them along their forces and repeat the whole process. Like the individual pictures of a movie. And if you put them together, we have the motion, the actual dynamics. That is my method. I actually have two key findings. My first key finding is, we had to create the simulation method that we use. And of course there are existing molecular dynamic simulation packages. But these do not allow you to treat the charge on your electrode as a degree of freedom. But then there is no electrochemistry. If you want to describe electrochemistry, you have to allow your system to exchange charge with the surroundings. You have to allow the system to have a current passing through it. And that is what we needed to create. Actually, this is quite challenging. It was an open problem for 25 years. And that is because if you choose any naive scheme, any naive way of changing the electrode charge, you will have simulation artifacts. You will be able to make the water go very cold and the electrode may become very hot. Take an example, a coffee latte. It's very easy to take some milk and stir it into the coffee latte. But the reverse process is much more difficult. You can't un-stir your coffee latte into hot coffee and cold milk. With these easy schemes, this is exactly what happens in the simulation. And that is one of our achievements, the first key finding. To come up with an algorithm that does not have these kinds of issues, it's the first one of its kind. And at the same time, it's extremely easy to implement in any kind of existing molecular dynamics simulation package. My second key finding is about a specific system where we apply our new method. When we want to look at interfacial water, it's a very good idea not to look at interfaces where the electrodes are spaced very far apart, but to bring the electrodes close together. So close that we retain only the interfacial water. And when we do that, something very surprisingly happens. Normally, it's quite hard to get electric fields to penetrate water. Electric fields inside water are weakened by a factor of 80. This is called the de-electric constant of water. When you look at nano-confined water, this de-electric constant is no longer 80. It gets reduced to down, say, two. And that's quite surprising. It's known also from experiment, but it wasn't understood how that happens. And now for the first time, we can observe this process why the de-electric constant is reduced for interfacial water. We can directly observe and also explain this from our simulations. Remember the research question I asked initially? How exactly do electric chemical reactions work on the quantum level at the nanoscale? I painted this picture of having a black box. Now with our new method, with our new approach, we can open this black box and look inside. These developments serve as a door opener to really understand what happens and to essentially being able to do these kinds of simulations for any system. On the other side, it also allows us to compute the de-electric response at the nanoscale of solid-liquid interfaces. That is a question that people have been very much interested in before. And that is also of importance in other fields like biochemistry or biophysics. And because it's much more computationally efficient, you usually use for these empirical models. Now we have the possibility to efficiently compute this also from first principles. And these results serve as a benchmark, as a type of gold standard to compare these empirical models against or even to create better models, better models of salvation than what is present right now. With the present state of our approach, we can describe a first principle simulation that is open to exchange of electrons with the outside world. And that already allows us to tackle a lot of really interesting systems. Let's call them the fruit flies of electrochemistry, like Latino water interfaces, magnesium water interfaces or even silicon and germanium water interfaces. These systems have been discussed for a long, long time and there are still fascinating fundamental open questions about them. With our approach, we can next look at these kinds of systems and solve these questions. Then there is also a different aspect. We still want to extend the applicability of our approach a bit. Right now it's open to exchange of electrons, but there are more things outside of our simulation yet. An electrochemical interface is typically or can be a bit larger than what fits easily inside a first principle simulation. There are ions outside in the electrolyte and these ions could go in or out of our simulation cell. And we want to include these processes as well.