I am Danny Vanpoucke, a computational scientist. My work mainly focuses on materials science at the atomic scale, although I also like playing with computational models representing rational agents or color spaces.

As a computational scientist, I am a theoretician at heart, but I also wish to understand experiments and make predictions about nature. For this reason, all the projects I work(ed) on are in collaboration with experimental scientists.

From 2005 to 2009, I worked at the Computational Materials Science group of Prof. Paul Kelly at the the University of Twente (the Netherlands). I obtained my PhD in Physics, in September 2009, at the Faculty of Science and Technology and the MESA+ Institute for Nanotechnology at the same university. In my dissertation, I developed a program, called HIVE, for simulating Scanning Tunneling Microscopy (STM) images. The method was successfully applied to study platinum (Pt) induced nanowires on a germanium (Ge) surface. Whereas STM has no chemical sensitivity, by comparing simulated images with the experimental data, the chemical elements in the structure can be identified.

From the end of 2009 until the end of 2012, I was a member of the solid state chemistry group (SCRiPTS) of Prof. Isabel Van Driessche in the Department of Inorganic and Physical Chemistry of Ghent University (Belgium). In this project, my research focused on cerium (Ce) oxides, as buffer layers for coated superconductors, which I studied using ab initio calculations. During this project I came into contact with the chemical concept of “atoms-in-molecules” via Prof. Patrick Bultinck (Quantum chemistry group). This entire body of work lead to a second PhD, this time in chemistry.

In January 2013, I started working with Prof. Veronique Van Speybroeck, at the center for molecular modeling (CMM), and since October 2014, I was granted a postdoctoral fellowship by the Research Foundation – Flanders (FWO) to work on Metal-Organic Frameworks (MOFs). These very porous materials (>50% of the material is empty space) have a huge internal surface-area. This places them at the conceptual boundary between solids and surfaces. In addition, their compound nature (inorganic nodes bound via organic linkers) makes them highly tunable and places them at the interface between solid-state physics and quantum chemistry. However, their beauty from the fundamental point of view is equaled by the computational expense and difficulty of performing high quality and high accuracy calculations on these systems. Since the first of March 2016, I have moved with my project to the University of Hasselt, where my computational work also expands into the realm of doped diamond.

Since July 2019, I started working at the University of Maastricht on a collaborative project between the Aachen-Maastricht Institute for Biobased Materials (AMIBM) and the Department of Data Science and Knowledge Engineering (DKE). In this project, I am following my research focus of linking simulations to real-life experimental results. Furthermore, it allows me grow as a computational materials researcher in the fast growing branch of machine learning and artificial intelligence focused on materials research and materials design.

Having both a PhD in  Physics and Chemistry, and as a computational scientist working at the interface between theory and experiment, life feels a bit like that of a delocalized particle: everywhere at once. This website is dedicated to my work, and contains a blog where you can find my ideas on this work and the life of a delocalized physicist.


I hope you enjoy browsing these pages,

Danny Vanpoucke.