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Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface.

Authors: C.I. Sainz-Díaz*, M. Francisco-Márquez, Annik Vivier-Bunge
Published in Theoretical Chemistry Accounts , January 2010.

Natural Atomic Probabilities in Quantum Information Theory

Authors: Edmundo Carrera , Nelson Flores-Gallegos, and Rodolfo O. Esquivel
Published in J Comp. Appl. Math. , January 2010.

Palladium Motion in Cyclomeric Compounds: A Theoretical Study

Authors: Antonio J. Mota, Alain Dedieu
Published in Inorg. Chem., December 2009.

Anion encapsulation promoted by anion···pi interactions in rationally designed hexanuclear antiferromagnetic wheels: synthesis, structure and magnetic properties

Authors: Enrique Colacio, Hakima Aouryaghal, Antonio J. Mota, Joan Cano, Reijo Sillanpää, A. Rodríguez-Diéguez
Published in CrystEngComm, November 2009.

Influence of metal ions, Coligands and Reaction Conditions on the Structural Versatility and Properties of 5-pyrimidyl-tetrazolate Containing Complexes

Authors: Antonio Rodríguez Diéguez, Antonio J. Mota, José M. Seco, Mª Angeles Palacios, Antonio Romerosa and Enrique Colacio
Published in Dalton Trans., November 2009.

A Combined Experimental and Theoretical Study on the Magnetic Properties of a Family of Bis(mu-phenoxido)dicopper(II) Complexes Bearing omega-[Bis(2-hydroxy-3,5-dimethylbenzyl)amino]alkan-1-ol Ligands

Authors: Oula Wichmann, Harri Sopo, Enrique Colacio, Antonio J. Mota, Reijo Sillanpää
Published in Eur. J. Inorg. Chem., November 2009.

Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study

Authors: R.O. Esquivel, N. Flores-Gallegos, C. Iuga, E. Carrera, J.C. Angulo, J. Antolín
Published in Theoretical Chemistry Accounts, November 2009.

Enhanced ferromagnetic interaction in metallacyclic complexes incorporating m-phenylenediamidato bridges

Authors: María A. Palacios, Antonio Rodríguez-Diéguez, Angelo Sironi, Juan Manuel Herrera, Antonio J. Mota, Joan Cano, Enrique Colacio
Published in Dalton Trans., October 2009.

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