Selected Publication.
1. Influence of Positional Isomerism in Weakly Solvating Ethers on Lithium Metal Deposition. Das, I., Faisal, M.A., Rana, A., Chakraborty, S., Pal, D., Bhagat, B.R., Singh, N., Sensarma, S., Chowdhury, P.K.R., Das, B. and Bisai, A., Kashyap, H.K., Dick, J.E., Banerjee, A.,* Banerjee, A., Angewandte Chemie International Edition, 2026, p.e22584
2. Metal-ligand covalency of CH activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering, Jay, R., Banerjee, A.,* Reinhard, M., Zhao, H., Huse, N., Gaffney, K., Kroll, T., Sokaras, D., & Wernet, P., Chemical Science, 2026, (10.1039/D5SC09924B )
3. 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
4. Reverse Intersystem Crossing Dynamics in Vibronically Modulated Inverted Singlet-Triplet Gap System: A Wigner Phase Space Study, Karak, P., Manna, P., Banerjee, A.,* Ruud, K.,* Chakrabarti, S.,* [* as corresponding author ] , J. Phys. Chem. Lett. , 15, 2024, 7603–7609
5. 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
6. 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
7. 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
8. 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
9. A Δ-learning strategy for interpretation of spectroscopic observables, Watson, L., Pope, T., Jay, R.M., Banerjee, A., Wernet, P. and Penfold, T.J., Structural Dynamics, 10(6), 2023, 064101
10. 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]
11. 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
12. 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
13. Theoretical Investigation of Transient Species Following Photodissociation of Ironpentacarbonyl in Ethanol Solution. Coates, M. R., Banerjee, A., Jay, R. M., Wernet, P., & Odelius, M., Inorganic Chemistry, 63, 2024, 10634–10647
14. 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
15. 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
16. 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)
17. 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.
18. 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.
19. Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins, Sylvetsky, N., † Banerjee, A., † Alonso, M., & Martin, J. M. L. [† as equal 1st author] Journal of Chemical Theory and Computation. 16, 2020, 3641–3653
20. Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems. Woller, T., Banerjee, A., Sylvetsky, N., Santra, G., Deraet, X., De Proft, F., Martin, J. M. L. & Alonso, M. The Journal of Physical Chemistry A, 124, 2020, 2380-2397
21. Theoretical investigations on the mechanistic aspects of O2 activation by a biomimetic Dinitrosyl Iron complex. Banerjee, A., Sen, S., Paul, A., Chemistry–A European Journal, 24, 2018. 3330-3339. (Selected for HOT PAPER)
22. Deciphering the cryptic role of catalytic electron in a photochemical bond dissociation using Aromaticity markers. Banerjee, A., Halder, D., Ganguly, G. and Paul, A. Phys. Chem. Chem. Phys., 18, 2016, 25308-25314.