Research
The overarching aim of our research is to facilitate new design principles for electronic nano-devices and to guide experimental improvements in electrochemical cells. We focus on developing theoretical methods and applying simulation techniques to investigate quantum dynamical processes underlying condensed phase electron transfer, electrochemical energy conversion, and strong light-matter interactions.
Uncover electron transfer mechanisms in nanoplasmonic materials
Enhancing catalytic reactions and charge harvesting efficiency using light at the molecule-nanoparticle interface facilitates the next breakthrough in nanotechnology. We combine large-scale electronic structure calculations and excited-state molecular dynamics to account for strong coupling to surface plasmons and gain physical insight into the underlying electronic and optical processes.
Unravel the collective behavior of molecules in an optical cavity
Understanding the collective light-matter interactions in an optical cavity empowers us to tackle many important applications in the field of polariton chemistry and hybrid optoelectronic materials. We are working on formulating a next-generation model to capture the dynamical interplay of collective excitations, electron and energy transfer, and the effects of disorder within an optical cavity.
Elucidate interfacial energy exchange using Quantum simulations
Improving electrochemical cells and molecular electronics requires accurate simulation of the electron-vibration energy exchange dynamics at electrochemical interfaces. We are developing quantum simulation algorithms exploiting Quantum Monte Carlo to understand electronic and vibrational energy exchange near a metal surface or through a molecular junction.