Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies

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• Active

  SRP73: SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches

  De Proft, F., Tielens, F., Alonso Giner, M. & De Vleeschouwer, F.

  1/11/22 → 31/10/27

  Project: Fundamental

  • Computational Chemistry 100%
  • Density Functional Theory 50%
  • Chemistry 47%
  • Molecular Electronics 46%
  • Quantum Mechanics 46%
• Finished

  FWOAL908: Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.

  De Proft, F., Van Speybroeck, V. & De Wispelaere, K.

  1/01/19 → 31/12/22

  Project: Fundamental

  • Electrophilic Aromatic Substitution 100%
  • Density functional theory 44%
  • Response Function 41%
  • Electrostatic Field 38%
  • Environment 33%