MO-HEOM: Advancing Molecular Excitation Dynamics

This paper addresses the limitations of simplified models used to study quantum thermal effects on molecular excitation dynamics. It proposes a more sophisticated approach, MO-HEOM, that incorporates molecular orbitals and intramolecular vibrational motion within a 3D-RISB model. This allows for a more accurate representation of real chemical systems and their quantum behavior, potentially leading to better understanding and prediction of molecular properties.