Dr. Ambar Banerjee recently joined as an Assistant Professor in the Research Institute for Sustainable Energy (RISE) of TCG Centres for Research and Education in Science and Technology (TCG-CREST). Dr. Banerjee received his PhD in Science from Indian Association for the Cultivation of Science. Following his PhD he has worked as postdoctoral fellows at Weizmann Institute of Science, Israel (2018-2019), Stockholm University (2019-2021) and Uppsala University (2021-2023) in Sweden. His is a quantum chemist and is interested in simulation of photochemical and photo-assisted organic transformations.





Research Interests

One of the key aspects of the recent quest for sustainable and renewable energy resources, is understanding photo-chemical processes. Plants by the virtue of evolutionary process over millions of years have optimized the harvesting of solar energy by the process we all know as photo-synthesis. The harvested solar energy is utilized in splitting H2O and reducing CO2. Motivated by nature’s ingenuity, photochemical processes can be studied to learn how to better harvest solar energy and to effectuate reactions like C-H activation, water-splitting and CO2 reduction, under ambient condition, which have implications in renewable and sustainable energy.

Dr. Banerjee is interested in quantum chemical simulation of these photo-physical, photo-chemical and photo-induced molecular transformations. We also aim to use that understanding to motivate design of more efficient photo-catalyst and solar-energy harvesting.

More specifically the current research projects are:

  • Quantum simulations of Excited-state dynamics of the photo-physical/chemical processes.
  • Mechanistic investigation of photo-induced molecular transformations
  • Predicting spectroscopic signature for the photo-physical and photo-chemical processes.


Email: ambar.banerjee@tcgcrest.org



Selected Publications

  1. Tracking C-H activation with orbital resolution, Jay, R.M., *† Banerjee, A.,*† Leitner, T., Wang, R., Harich, J., Stefanuik, R., Wikmark, H.,  Coates, M. R., Beale, E. V., Kabanova, V., Kahraman, A., Wach, A., Ozerov, D., Arrell, C., Johnson, P.J.M., Cirelli, C., Bacellar, C., Milne, C., Huse, N., Smolentsev, G., Huthwelker, T,. Odelius, M. & Wernet, P.,*  [ † as equal 1st author ] [* as corresponding author ] Science, 380, 2023, 955–960.
  2. Accessing Metal-Specific Orbital Interactions in C-H Activation using Resonant Inelastic X-ray Scattering, Banerjee, A.,* Jay, R.M., Leitner, T., Wang, R., Harich, J., Stefanuik, R.,  Coates, M. R., Beale, E. V., Kabanova, V., Kahraman, A., Wach, A., Ozerov, D., Arrell, C., Milne, C., Johnson, P.J.M., Cirelli, C., Bacellar, C., Huse, N., Odelius, M. & Wernet, P., [* as corresponding author ], Chemical Science , 15, 2024, 2398 – 2409.
  3. Excited-State (Anti)Aromaticity Explains Why Azulene Disobeys Kasha’s Rule, Dunlop, D., Ludvíková, L., Banerjee, A., Ottosson, H., & Slanina T., Journal of American Chemical Society, 145, 2023, 21569–21575.
  4. Accidental Triplet Harvesting in Donor-acceptor dyads with Low Spin-orbit Coupling, Karak, P., Moitra, T., Banerjee, A.,* Ruud, K.,* Chakrabarti, S.,* [* as corresponding author ]  Phys. Chem. Chem. Phys.,26, 2024, 5344-5355.
  5. Simulating non-adiabatic dynamics of photoexcited phenyl azide: Investigating electronic and structural relaxation towards the formation of phenyl nitrene, Das, S., Odelius, M., Banerjee, A.*, [* as corresponding author], Chemistry -A European Journal, 2023, e202302178.
  6. A Δ-learning strategy for interpretation of spectroscopic observables, Watson, L., Pope, T., Jay, R.M., Banerjee, A., Wernet, P. and Penfold, T.J., [* as corresponding author], Structural Dynamics, 10(6), 2023, 064101.
  7. Photoinduced bond oscillations in ironpentacarbonyl Fe(CO)5 give delayed, synchronous bursts of carbonmonoxide (CO) release, Banerjee, A.,* Coates M. R., Kowalewski, M., Wikmark, H., Jay, R. M., Wernet, P., & Odelius, M. Nature Communications, 13(1), 2022, 1-10. [* as corresponding author].
  8. Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics, Banerjee, A., da Cruz, V.V., Ekholm, V., Såthe, C., Rubensson, J.E., Ignatova, N., Gel’mukhanov, F. and Odelius, M., Physics Review A, 108, 2023, 023103.
  9. Spectroscopic signature of dynamical instability of the aqueous complex in the brown-ring nitrate test. Banerjee, A.,* Coates, M. R., & Odelius, M. [* as corresponding author], Chemistry -A European Journal, 28, 2022, e202200923.
  10. Simulations of the aqueous “brown-ring” complex reveal fluctuations in electronic character. Coates, M. R., Banerjee, A., & Odelius, M., Inorganic Chemistry, 62, 2023, 16854–16866.
  11. The Role of Copper Salts and O2 in the Mechanism of CΞN Bond Activation for Facilitating Nitrogen Transfer Reactions, Ghosh, B., Banerjee, A., Roy, L., Nath, R., Mann, R. & Paul, A., Angew. Chem. Int. Ed. 61, 2022, e202116868.
  12. Electronic Structure Changes of an Aromatic Amine Photoacid along the Förster Cycle, Eckert, S., Winghart, M. O., Kleine, C., Banerjee, A., Ekimova, M., Ludwig, J., Harich, J., Mitzner, R., Pines, E., Huse, N., Wernet, P., Odelius, M., and T. J. Nibbering E., Angew. Chem. Int. Ed. , 61, 2022, e202200709. (selected Inside Cover).
  13. Carbon K edge X-ray Emission Spectroscopy of Gas Phase Ethylenic Molecules. Ingle, R., Banerjee, A., Bacellar, C., Barillot, T., Longetti, L., Coreno, M., de Simone, M., Zuccaro, F., Poletto, L., Miotti, P., Röder, A., Stolow, A., Schuurman, M., Odelius, M., Chergui, M. , J. Phys. B: At. Mol. Opt. Phys. 55, 2022, 044001.
  14. Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules.  Savchenko, V., Odelius, M., Banerjee, A., Ignatova, N., Föhlisch, A., Gel’mukhanov, F. and Kimberg, V. J. Chem. Phys. 159, 2023.