Data dodania: 2023-03-24
Seminarium Wydziału Fizyki Technicznej i Matematyki Stosowanej 31.03.2023
In the first part of the talk, a review of various ab initio computational methods is presented, which are used for the accurate study of molecules, of their properties and their reactions. Additionally, multiscaling quantum mechanics/molecular mechanics approaches, that seek to describe large molecular systems with reduced computational cost yet achieving good quality results, are discussed in short. In the second part of the talk, computational studies of various molecular systems, of different sizes, with different properties and applications are reported. In particular, theoretical calculations on diatomic and triatomic molecules of transition metals, metal complexes, molecular logical gates, charge transfer systems, encapsulation complexes, reaction paths of organic reactions, and adsorption of molecules on surfaces are presented.