2 papers
physics.chem-ph2024
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini +1
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calcul…
physics.chem-ph2024
Theoretical study of the influence of the photosynthetic membrane on B800-B850 energy transfer within the peripheral light-harvesting complex LH2
Chawntell Kulkarni, Hallmann Ãskar Gestsson, Lorenzo Cupellini +2
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction center proteins f…