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Keywords

  • QC Physics
  • Density Functional Theory
  • Electronic structure
  • modelling
  • simulation
  • STM
  • vibrational modes
  • defects
  • QD Chemistry
  • Conceptual DFT
  • atoms-in-molecules
  • quantum chemistry
  • spin

Research Output

Influence of diamond crystal orientation on the interaction with biological matter

Damle, V., Wu, K., De Luca, O., Ortí-casañ, N., Norouzi, N., Morita, A., De Vries, J., Kaper, H., Zuhorn, I. S., Eisel, U., Vanpoucke, D. E. P., Rudolf, P. & Schirhagl, R., 1 Jun 2020, In : Carbon. 162, p. 1-12 12 p.

Research output: Contribution to journalArticleAcademicpeer-review

Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): a first principles approach

Hosseini, M., Vanpoucke, D. E. P., Giannozzi, P., Berahman, M. & Hadipour, N., 28 Jan 2020, In : RSC Advances. 10, 8, p. 4786-4794 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access

Partitioning the vibrational spectrum: Fingerprinting defects in solids

Vanpoucke, D. E. P., Aug 2020, In : Computational Materials Science. 181, 7 p., 109736.

Research output: Contribution to journalArticleAcademicpeer-review

Small data materials design with machine learning: When the average model knows best

Vanpoucke, D., Bernaerts, K., Mehrkanoon, S., Hermans, K. & van Knippenberg, O., 3 Aug 2020, In : Journal of Applied Physics. 128, 5, 054901.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
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UV-Curable Biobased Polyacrylates Based on a Multifunctional Monomer Derived from Furfural

Stouten, J., Vanpoucke, D. E. P., Van Assche, G. & Bernaerts, K. V., 25 Feb 2020, In : Macromolecules. 53, 4, p. 1388-1404 17 p.

Research output: Contribution to journalArticleAcademicpeer-review