Nanomaterials and Nanotechnology Research Center (CINN)

Theoretical Chemistry and Simulation Group (TCSim)

About

We are a research group working at the interface of theoretical physics, quantum chemistry, and materials science, with a primary focus on understanding the fundamental electronic processes that govern the behavior of complex molecular systems.

Our research combines first-principles (ab initio) methods with advanced quantum dynamical simulations to investigate how electronic excitations evolve, interact, and decay in molecular and condensed-phase environments. We are particularly interested in systems where electronic correlation and vibronic effects play a central role.

Research

1. Singlet Fission and Advanced Photovoltaic Materials


Quam Id Leo

A central part of our research is devoted to understanding the microscopic mechanisms of singlet fission, a process that can generate multiple excitations from a single photon.

We study key factors governing this phenomenon, including:

  • Vibronic coupling
  • Spin interactions

2. Molecular and Bio-Hybrid Optoelectronics


Ullamcorper

Our research also explores the development of novel optoelectronic materials, including bio-inspired and bio-hybrid systems such as:

  • Computationally designed fluorescent proteins
  • Bio-based light-emitting devices

This work aims to develop sustainable alternatives for future optoelectronic technologies.

3. Molecular Electronics and Nanoscale Devices


Ullamcorper

Another line of our research focuses on electron transport in molecular junctions and nanoscale systems, including:

  • Conductance switching mechanisms
  • Control of electronic properties at the molecular scale

These studies aim to understand and control electronic behavior in single-molecule devices.