Theoretical and computational chemistry in Italy: an overview

Abstract

The development of new theoretical methods for the prediction and interpretation of physico-chemical observables has been accompanied—sometimes stimulated and sometimes dragged—by a wealth of new and sophisticatedcomputationaltoolsspecificallydevisedby theoretically oriented chemists for molecular systems in different environments. At the same time, the rapid increase of computer power and the relative decrease of economic costs has lead to a capillary diffusion of computational techniques in many areas of chemical research, which were previously hardly touched by the extensive use of in silico approaches. This indubitable progress has been made possible by the advances in the development of theoretical methods attuned to molecular problems, like quantum mechanical(QM)techniquesusinglocalizedbasissetsandrooted either on wave-function or density functional models. Further progress toward the treatment of complex systemsisbeingdone,thankstothedevelopmentoflinearly scaling methods, multiscale approaches combining QM, molecular mechanics (MM), mean field (MF) models, effective Born–Oppenheimer and extended Lagrangian dynamical algorithms, sophisticated statistical mechanicsapproache tosoftmaterials,andmanyothers.Finally, one should not underestimate the importance of transparent, WYSIWYG-like implementations of many of these techniques, which is one of the main incentives for the spreading of commercial programs which are nowadays present in many experimental chemistry laboratories.