Frank De Proft

Frank De Proft is a Professor at the Vrije Universiteit Brussel, affiliated with the College of Chemistry and Department of General Chemistry. He is a leading expert in Density Functional Theory (DFT), reactivity indices, and computational chemistry, with over 500 research outputs and a Scopus h-index of 56. His work spans quantum mechanics, molecular electronics, and sustainable materials, often bridging conceptual DFT with applied computational approaches.

• Projects:
  • SRP73: Conceptual and computational design of molecular/material properties (2022-2027)
  • IOF3020: GEAR (Sustainable materials, 2021-2025)
  • FWOTM1065: External pressure effects in DFT (2021-2025)
• Students: Supervised/mentored PhD/Master’s students include Charlotte Titeca (2021), Mats Denayer (2022), J. Eeckhoudt (FWOTM1065), and others in computational chemistry and material science.
• Research Outputs: Authored 437 peer-reviewed articles, 10 conference papers, and 16 chapters, with recent work on aromaticity under pressure, intrinsic bond properties, and peptide hydrogels.