Sinjini Bhattacharjee

Quantum chemical simulations of Photosynthetic Systems

  • DLPNO based studies of hydrated transition metal complexes, Multilevel approaches in open-shell systems, QM/MM studies of photosynthetic pigments and redox active cofactors in photosynthesis.


Bhattacharjee, S.; Isegawa, M.; Garcia-Ratés, M.; Neese, F.; Pantazis, D. A., Ionization energies and redox potentials of hydrated transition metal ions: evaluation of domain-based local pair natural orbital coupled cluster approaches. J. Chem. Theory Comput. 2022, 18, 1619-1632,

Sinjini Bhattacharjee

Group: Prof. Frank Neese, Dr. Dimitrios Pantazis, Molecular Theory and Spectroscopy, Max-Planck-Institut für Kohlenforschung