Danilo Shkiljevikj

Danilo completed his Bachelor’s and Master’s degrees at the Vrije Universiteit Brussel (VUB), with his respective dissertations conducted under the supervision of Prof. Frank De Proft and Prof. Ulrich Hennecke. Both theses explored the electrophilic addition of halogens to alkenes. His Bachelor’s thesis focused on a static investigation of the reaction mechanisms, whereas his Master’s thesis continued this work by using Molecular Dynamics and Metadynamics simulations to explore the reaction mechanisms dynamically. To further his research experience, Danilo completed a 4-month internship at the  Faculdade de Ciências of the Universidade de Lisboa, under the supervision of Prof. Carlos E.S. Bernardes. His internship focused on the application of classical Molecular Dynamics simulations to predict melting point properties of benzoic acid.

In 2026, Danilo was rewarded an FWO Strategic Basic Research (SBO) grant to pursue a joint doctoral degree between the VUB and the Rijksuniversiteit Groningen (RUG). His PhD research is conducted under the supervision of Prof. Frank De Proft (VUB) and Prof. Remco Havenith (RUG). The project entitled “Molecular simulations to advance the circular design of thermoset polyurethanes (MOSA-PUR)” aims to develop a quantum-to-plant modeling workflow to elucidate structure–process–property relations, enabling optimized chemical recycling and more efficient formulation design.

His broader research interests include the elucidation of reaction mechanisms through Molecular Dynamics simulations, as well as other fundamental aspects of theoretical and computational chemistry.

Selected Publications