Theoretical and computational chemistry in Spain

Abstract

1 PrefaceThe Ninth Congress of the World Association of Theoret-ical and Computational Chemists, one of the most importantscientific meetings focusing on Theoretical Chemistry, willtake place in Santiago de Compostela (Spain) in July 2011.The decision to celebrate this Congress in Spain representsan implicit recognition of the increasing role of the Spanishcommunity in this field. Indeed, this phenomenon hadalready been illustrated in several bibliometric studies thathad pointed out the amount and quality of Spanish theo-retical chemistry over the last 30 years [1]. With this asbackground, the Editor of Theoretical Chemistry Accounts,Christopher Cramer, proposed the coordination of a specialissue devoted to Theoretical Chemistry in Spain. We, theguest editors, have tried to assemble a collection of papersthat surveys a wide landscape of the various research linesthat are presently under study by investigatory teams spreadall over the nation.The current state of Spanish Theoretical Chemistry isbuilt upon a historical foundation developed by severalgenerations of professors and researchers, all of whom ele-vated the level of this discipline so as to occupy a prominentrole within both the Spanish Chemistry and the worldTheoretical Chemistry communities. The seeds of QuantumChemistry in Spain were introduced by the late ProfessorsJose´ Ignacio Ferna´ndez Alonso and Salvador Senent, in the1950s. Ferna´ndez Alonso was introduced to the disciplinefirst at the Centre de Chimie The`orique de France, workingwith Sandorfy, and later on at the California Institute ofTechnology, collaborating with Pauling. Senent was intro-duced to the field in the English School, at King’s Collegeand Oxford University, where he collaboratedwithCoulson.These two pioneers ofSpanish Quantum Chemistrybegan todevelop their research activity in this new discipline at theUniversities of Valencia, Valladolid and Auto´noma deMadrid. A significant number of young researchers wereinstructed in these two schools during the 1960s and 1970s.These individuals disseminated Quantum and TheoreticalChemistry to a large number of universities as they took upprofessorships primarily in Physical Chemistry.Parallel to this evolution within the academic environ-ment, the first quantum chemistry group in Barcelona wasfounded under the auspices of the Spanish Research Sci-entific Council (CSIC) by Santiago Olivella, who had beena collaborator with Dewar at the University of Texas.Similarly, at about the same time, Carmela Valdemoro andthe late Yves Smeyers started their activities at the InstitutoRocasolano in Madrid, and Joan Bertra´n began his studiesat the Centre de Meca´nique Ondulatoire in Paris, withDaudel as his Ph.D. supervisor. Bertran’s academicmobility over the course of his career contributed signifi-cantly to the wide dissemination of Quantum Chemistry inSpain and further contributed to the development of manyof the currently working teams in the field, particularly inCatalonia. Finally, Ramo´n Carbo´, first at the InstitutoQui´mico de Sarria´ and later at the University of Girona,was also a cornerstone for the development of TheoreticalChemistry in Catalonia.During the 1980s, a new generation of scientists, many ofthem the scientific progeny of the pioneers mentioned