TheoChemPhys Group

Chemical Reactivity Theory

Selected Publications

  1. Barrera, N. F., Cabezas-Escares, J., Munoz, F., Muriel, W. A., Gomez, T., Calatayud, M., & Cárdenas, C. (2025). Fukui function and Fukui potential for solid-state chemistry: Application to surface reactivity. Journal of Chemical Theory and Computation, 21(6), 3187-3203.
  2. Cárdenas, C., Ayers, P. W., & Cedillo, A. (2011). Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory. The Journal of chemical physics, 134(17).
  3. Bultinck, P., Cardenas, C., Fuentealba, P., Johnson, P. A., & Ayers, P. W. (2014). How to compute the Fukui matrix and function for systems with (quasi-) degenerate states. Journal of chemical theory and computation, 10(1), 202-210.