CTI Team - Inorganic Theoretical Chemistry

What are we interested in?

  • the understanding of the chemical bond in transition metal inorganic chemistry,
  • the study of electron-counting, structure, physical properties and reactivity of both molecular and solid state systems.

Our tool?

  • Quantum mechanics (DFT, WFT) implemented in various codes (ADF, Gaussian, Molcas, WIEN2k, Castep, CPMD…)