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

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  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%