We present an overview of computational analytical methodologies and protocols applied to materials analysis, and their surfaces and interfaces with the surrounding environments. As we discuss the current advances and limitations of in-silico measurements applied to materials science, we highlight their complementary achievements and their innovative predictions in the view of their experimental counterparts. We focus on elemental, structural and chemical analyses of complex advanced materials, either homogeneous or heterogeneous targets.
Table of Content this will be updated automatically in my version1. Computational Spectroscopy -Interaction between matter and electromagnetic radiation. This section will cover the application of these techniques to bulk, surfaces, interfaces and nanoparticles. a. Emission spectroscopy.