Nanomaterials and Nanotechnology Research Center (CINN)

Theoretical Chemistry and Simulation Group (TCSim)



About the Group


About Us

We are a research group dedicated to understanding complex physical and chemical systems through theoretical modeling and computational simulation.

Our work brings together concepts and methods from physics, chemistry, and computational science to study phenomena that are often difficult to access experimentally. Through theory and simulation, we seek to provide clear and predictive insight into the behavior of molecular and material systems.

Our Research

The group's research focuses on the theoretical characterization of the reactivity and dynamics of complex molecular systems in excited states. We use theoretical methods and computational simulations to determine the most relevant photophysical and photochemical processes in these systems, especially those related to charge and energy transfer and transport. Ultimately, the goal is to design new materials for use in nanoelectronics, photovoltaic energy production, and lighting.

Research Environment

Our group offers a dynamic and interdisciplinary environment for students and researchers interested in theoretical and computational science. We encourage independent thinking, careful analysis, and the exploration of challenging problems at the frontier of modern research.

Collaboration is a central part of our work. We value exchanges with external collaborators, and we welcome motivated students and researchers from physics, chemistry, and related disciplines.

Our Vision

Our long-term goal is to contribute to a deeper understanding of complex quantum and molecular systems while supporting the development of advanced materials and emerging technologies.

By combining fundamental science with computational innovation, we aim to help address important scientific and technological challenges and to advance the role of theory and simulation in modern research.