Structure prediction

Abstract

The determination of molecular structure is one of the principal aims in many areas of chemistry because of the central role played in determining molecular and spectroscopic properties. A mandatory prerequisite for a thorough understanding of the chemical and physical properties of molecules is in fact represented by the knowledge of their geometrical structures. Unfortunately, structural determinations are challenging tasks for both experimentalists and theoreticians. Therefore, structure prediction and the corresponding accuracy become of great importance in chemistry and all related areas. Nowadays, thanks to the developments in hardware and software, computational methodologies permit accurate and reliable structural predictions. This contribution provides an introductory overview, focusing on the computational aspects of structure determination and on the corresponding accuracy.