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.

Publications

Bhattacharjee, S., Neese, F., & Pantazis, D. A. (2023). Triplet states in the reaction center of Photosystem II. Chemical Science, 14(35), 9503-9516. doi:10.1039/D3SC02985A

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, https://doi.org/10.1021/acs.jctc.1c01267.

Sinjini Bhattacharjee
bhattacharjee(at)kofo.mpg.de

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