I am a PhD student at Wageningen University & Research in the Netherlands. My passion lies in utilizing computational tools with knowledge of chemical, physical, and materials science to gain insights into fundamental processes. I'm currently researching the conversion of biobased feedstock to platform chemicals for biofuels, with the aim of designing affordable and efficient catalysts for biomass conversion. My work involves using mathematical modeling and knowledge of chemical and physical science to conduct computer simulations, utilizing computational approaches like density functional theory, molecular dynamics, and microkinetic modeling.
In addition, I'm also interested in using machine learning and artificial intelligence tools to accelerate these computational approaches. When not conducting research, I enjoy playing and following football, as well as learning to play the piano and guitar.
Check out my CV on the website I am working on: https://literallyscience.nl
I did the master's thesis work under the guidance of Prof. Michele Casula at Pierre and Marie Curie University, Paris, France. I worked on the topic, “Magnetic properties of the narrowest zigzag graphene nanoribbons from ab initio calculations.” In this project, our goal was to shed light on the correct description of the ground state of the narrowest zig-zag nanoribbon. To do so, we used quantum Monte Carlo (QMC) as a high-level method providing benchmark results, and comparing its outcome with the most widely used Density Functional Theory (DFT). After doing extensive calculations, we came to the conclusion that the antiferromagnetic (AFM) phase is the ground state of the narrowest zig-zag graphene nanoribbons.
My primary research interests are in the field of computational Material Science (CMS) and theoretical & computational chemistry. Most of the projects I have done until now, involved packages based on DFT, and QMC methods. Computational approaches have played a huge role in the discovery of novel materials and exploiting their properties which could be crucial on the route to face global challenges like the quest for efficient and sustainable use of energy resources. Also, it allows us to explore uncharted territories, which are not accessible via experimental work, in chemical and materials space, eg, to develop novel batteries, highly efficient solar cells, thermoelectric, magnetic materials, stable biocatalysts and carbon dioxide fixation strategies. However, I believe that experimental work always adds something to the theory and computation work as they go hand in hand.