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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

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

Can europium atoms form luminescent centres in diamond: A combined theoretical-experimental study

Vanpoucke, D. E. P., Nicley, S. S., Raymakers, J., Maes, W. & Haenen, K., Apr 2019, In : Diamond and Related Materials. 94, p. 233-241 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Predicting partial atomic charges in siliceous zeolites

Wolffis, J. J., Vanpoucke, D. E. P., Sharma, A., Lawler, K. V. & Forster, P. M., 15 Mar 2019, In : Microporous and Mesoporous Materials. 277, p. 184-196 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

Synthesis, characterization and thermodynamic stability of nanostructured epsilon-iron carbonitride powder prepared by a solid-state mechanochemical route

Rounaghi, S. A., Vanpoucke, D. E. P., Esmaeili, E., Scudino, S. & Eckert, J., 25 Mar 2019, In : Journal of Alloys and Compounds. 778, p. 327-336 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

Computational Chemistry Experiment Possibilities

Vanpoucke, D. & Szyja, B., 11 Apr 2018, Zeolites and Metal-Organic Frameworks: From Lab to Industry. Atlantis Press, p. 235-264 30 p.

Research output: Chapter in Book/Report/Conference proceedingChapterAcademic