Let’s Explore the Microscopic World of Molecules Using Computational Chemistry: From Organic Molecules to Metal–Organic Frameworks

Physical and Analytical Chemistry Seminar

Lecturer: Prof. Hajime Hirao

16-16 Dec 2018 @ 12:30

Location: Faculty Seminar Room


In recent decades, chemistry has become increasingly diverse, and its interdisciplinary nature has been strengthened. Amid such a tide, computational chemistry has grown tremendously into an indispensable partner of experimentalists. Remarkably, computational chemistry has the ability to provide atomic-level insights into elusive aspects of molecular events. The knowledge derived from computational studies permits precise molecular design on microscopic scales, which in turn can contribute to resolving global-scale issues associated with sustainability. In our research, we apply advanced computational chemistry techniques to critical problems such as CO2 separation/recycling and biomass valorization. We are also developing new computational methods in the hope that our methods will allow simulations of complex molecular systems to be performed with higher reliability and predictability in the future.