Part I: Quantum Dynamics in Chemical Systems

As chemistry increasingly probes ultrafast and complex processes, capturing quantum effects such as coherence and entanglement becomes crucial. I introduce new computational methods—building on tensor network algorithms, path integral resummation, and quantum master equations that enable accurate simulations of quantum dynamics in electronically and environmentally rich settings. Applications to electron and energy transfer in multi‑acceptor systems illustrate how molecular structure and environmental coupling shape chemical reactivity, with implications for catalysis, materials, and biology.

Part II: Chiral Phonons and the CISS Effect

The chiral induced spin selectivity (CISS) effect produces spin polarization without strong spin–orbit coupling, raising the question of its microscopic origin. I present a tight‑binding helical model showing how directional current flow can generate chiral phonons carrying angular momentum. An analysis of the Berry potential in a current‑carrying Born–Oppenheimer Hamiltonian shows that these current‑induced chiral phonons mirror the symmetry properties of the CISS effect. This connection suggests that chiral phonons may contribute to the observed spin selectivity.