ELECTRONIC STRUCTURE

• This group's research focuses on the theoretical study of chemical bonding and electronic structure of molecules and solids, aiming at the understanding and systematization of their molecular and crystal structures and of their relationship with physical and chemical properties. The studies are carried out using the computational methods of quantum mechanics combined with structural database analyses and continuous shape and symmetry measures.
  
  RECOMMENDED READING
  E. Ruiz, S. Alvarez, A. Rodríguez-Fortea, P. Alemany, Y. Pouillon, C. Massobrio. 2001. "Electronic Structure and Magnetic Behavior in Polynuclear Transition Metal Compoounds" in Magnetism: Molecules to Materials, J. S. Miller, M. Drillon, eds. Wiley-VCH, New York, Vol. 2, chapter 7, 227-279.
  S. Alvarez, A. A. Palacios, G. Aullón. 1999. "Ligand Orientation Effects on Metal-Metal, Metal-Ligand and Ligand-Ligand Interactions". Coord. Chem. Rev., 185/186, 431-450.
  D. Casanova, J. Cirera, M. Llunell, P. Alemany, D. Avnir, S. Alvarez. "Maximum Symmetry Pathways for Polyhedral Rearrangements". J. Am. Chem. Soc., in print