Quantum Chemical Calculations for Photochemistry Modelling: From Theory and Practice
Week 5 to 9
Instructor: Assistant Professor Liu Xiaogang
Description:
Chemistry, as the central science, extends its reach across various disciplines, intertwining with mathematics, physics, and engineering. In our journey away from traditional wet lab chemistry, modern computers become our powerful allies, enabling simulations and experiments in a virtual realm. This paradigm shift allows us to address critical scientific questions and foster the development of innovative products in a much more efficient and green manner.
In this mini-course, we embark on an exciting adventure that combines theoretical foundations with hands-on training, all presented at an accessible level. Our focus lies in unravelling the essentials of computational modeling within the realm of photochemistry. Topics covered will include an introduction to density functional theory, basis sets, essential computational chemistry software, and the historical development and fundamental concepts of photochemistry. Through this blended learning, we will explore the molecular origins of greenhouse gases, as well as delve into the absorption and emission dynamics of fluorescent dyes, including their quenching mechanisms.