Marco Caricato, from the University of Kansas, will deliver a seminar entitled, "Characterization of Structural and Electronic Properties of Materials
from a Molecular Electronic Structure Theory Perspective." Hosted by Bart Kahr.
For information about the speaker, click here.
Abstract: The development of new materials with particular electronic properties
is of fundamental importance in many fields, from electronics to
catalysis and sensing. Understanding and interpreting these properties
is paramount for the rational design of materials with desired
characteristics. In this respect, computer simulations play a central
role as they can be used as a virtual lens to look at these
microscopic phenomena directly. In this talk, we present new
approaches based on molecular electronic structure theory to study
such properties. In particular, we focus on the evaluation of
electronic couplings (a key component in electron transport) in solids
and molecular nanowires, as well as on the evaluation and
interpretation of chiroptical and excited state Raman spectra. We will
present selected applications of these methods and benchmark studies.