Abstract

Understanding the structure and dynamics of chemical processes at the molecular level is a key step toward the design of materials with desired properties or the efficient control of chemical reactions. Continuous improvements in laser technology have opened a new era in science, providing ultrashort, coherent and tunable pulses that are currently used to perform cutting edge experiments in atomic and molecular physics, condensed matter physics, biology and chemistry. Accompanying these advances, the theoretical calculations and scalable computer simulations have the advantage to overcome experimental restrictions and have access to the whole dynamics, allowing further insight and also providing new ideas in designing future experiments. In this talk, I will give an overview of novel strategies proposed to predict and interpret experimental results and understand the underlying mechanisms of photoinitiated ultrafast processes. These methodologies also offer an excellent starting point for the development of new reliable theories for the simulation of ultrafast molecular dynamics under the effect of strong laser fields in the femto- and attosecond time domains, overcoming limitations in presently used methods.