Charge transport and energy transfer in advanced materials
In recent years, researches focusing on advanced materials and on molecular level of understanding in biological systems have attracted a lot of attention.One class of important reactions in these areas is the electron transfer (ET) process. Understanding of the corresponding electronic coupling becomes important since the coupling is an important parameter in the ET rate expression in the weak-coupling limit. Theoretical determination of ET coupling does not only provide a route to deeply understand the ET process, but also offers crucial hints to the designing of new functional molecules.
Electronic coupling is an important factor in the ET rate constant, in the weak-coupling limit.We have developed several new methods in calculating ET coupling and applied them to functional organic molecules.Besides we are also interested in excitation energy transfer (EET), where excitation energy between two molecules/fragments is exchanged.The singlet-singlet EET is widely known as Forster’s dipole-dipole interaction.We have recently studied the triplet-triplet EET, which is similar to the Dexter’s exchange coupling.For the first time, ab initio triplet-triplet exchange coupling is calculated and reported.Our results offers the basis to understand previous experimental observation without additional mechanisms.
Dynamic description of biological systems
With our experiences in computational chemistry, we have developed tools for simulating and describing molecular biology at the systems level.By cooperating with experimentalists, we offer conclusions derived from mathematics and computer simulations, and therefore the understanding of biological problems is enhanced.