B.S./M.S. Physics, IISER Pune
Ph.D. Aarhus University, Aarhus, Denmark
Our group’s research focus is on developing new magnetic resonance spectroscopic methods and techniques to elucidate structural and dynamical details of renewable energy materials such as semiconductors for solar energy harvesting, catalysts for biomass energy conversion reactions and electrolytes. Properties such as ion-mobility in solid-electrolytes, conversion efficiency in perovskites and catalytic activity of solid-catalysts are determined by atomic structures and dynamics. Solid-state NMR is a powerful technique that can provide insights into fundamental structure-property relationships, which are crucial in guiding rational design principles for the advancement of next-generation materials. While solid-state NMR has unique capabilities that allows non-invasive characterization of systems regardless of their crystallinity, the low sensitivity of the technique is still a major challenge that needs to be addressed.
Our goal is to take a multifaceted approach to overcome the sensitivity problem of the technique. We apply advanced quantum mechanical simulations for spin-dynamics to design advanced methods to minimize the loss of polarization during the experiments. At the same time, we will use dynamic nuclear polarization (DNP) to enhance the sensitivity of NMR by orders of magnitude through polarization transfer from highly sensitive electron spins to the nuclear spins. The sensitivity boost provided by DNP is revolutionizing the field of NMR due to which DNP enhanced NMR is rapidly emerging as a material characterization technique. Thus, our group is an interdisciplinary research group in which both experimental and theoretical projects are being pursued.
- Nielsen, A. B., Jain, S. K., Nielsen, N. C., “Low-power homonuclear dipolar recoupling using supercycled symmetry-based and exponentiallymodulated pulse sequence” Chemical Physics Letters, 2011, Vol. 503, p. 310-315.
- Jain, S. K., Bjerring, M., Nielsen, N. C. “Efficient and Robust Heteronuclear Cross-Polarization for High-Speed-Spinning Biological Solid-State NMR Spectroscopy” Journal of Physical Chemistry Letters, 2012, Vol. 3, p. 703-708.
- Bjerring, M., Jain, S. K., Paaske, B., Vinther, J., Nielsen, N. C. “Designing Dipolar Recoupling and Decoupling Experiments for Biological Solid-State NMR Using Interleaved Continuous Waveand rf Pulse Irradiation” Accounts of Chemical Research, 2013, 46 (9), 2098-2107
- Nielsen, A. B., Jain, S. K., Ernst, M., Meier, B., Nielsen, N. C. “Adiabatic Rotor-Echo-Short-Pulse-Irradiation mediated cross polarization” Journal of Magnetic Resonance, 2013, Vol. 237, p. 147-151
- Jain, S. K., Nielsen, A. B., Hiller, M., Handel, L., Ernst, M., Oschkinat H., Akbey, U., Nielsen, N. C. “Lowpower polarization transfer between deuterons and spin-1/2 nuclei using adiabatic RESPIRATIONCP in solid-stat NMR” Physical Chemistry Chemical Physics, 2014, Vol. 16, p. 2827-2830.
- Basse, K., Jain, S. K., Bakharev, O., Nielsen, N. C. “Efficient Polarization Transfer between Spin-1/2 and 14N Nuclei in Solid- StateMAS NMR Spectroscopy.” Journal Magnetic Resonance, 2014, Vol. 244, p. 85-89
- Mathies, G., Jain S.K., Reese M., Griffin, R.G. “Pulsed Dynamic Nuclear Polarization with Trityl Radicals” Journal of Physical Chemistry Letters, 2016, Vol. 7(1), p. 111-116.
- Jain, S. K., Mathies, G., Griffin R.G. “O↵ Resonance NOVEL” Journal of Chemical Physics, 2017, Vol. 147(16), p. 164207.
- Donovan K.J., Jain, S. K., Silvers, R., Linse, S., Griffin R.G. “Proton-Assisted Recoupling (PAR) in Peptide and Protiens” Journal of Physical Chemistry B, 2017 Vol 121 (48), p. 10804-10817. Equal contribution by KJD and SKJ
- Jain, S. K., Siaw T.A., Equbal A., Wilson, C.B., Kaminker, I., Han, S., “Reversal of Paramagnetic E↵ects by Electron Spin Saturation” Journal of Physical Chemistry B, 2018, Vol 122 (10) p. 5578-5589.
- Schrader, A.M., Monroe, J.I., Sheil, R., Dobbs, H.A., Keller, T.J., Li, Y., Jain, S. K., Shell M.S., Israelachvili, J.N., Han, S., “Surface Chemical HeterogeneityModulates Silica Surface Hydration” Proceedings of the National Academy of Sciences, 2018, Vol 115 (12), 2018 p. 2890-2895.
- Schauser N., Sanoja, G., Bartels, J., Jain, S. K., Hu, J., Han, S., Walker, L., Helgeson, M., Seshadri, R., Segalman, R. “Decoupling Bulk Mechanics and Mono- and Multivalent Ion Transport in Polymers Based on Metal-Ligand Coordination” Chemistry of Materials, Vol 30 (16) p. 5759-5769.
- Leavesley, A. Jain, S. K., Kaminker, I., Zhang, H., Rajca, S., Rajca, A., Han, S., “Maximizing the NMR Signal Per Unit Time by Facilitating The Three Spin e-e-n Cross-Effect ” Physical Chemistry Chemical Physics, 2018, Vol 20 (43), pp 27646-27675.
- Equbal A., Leavesley, A., Jain, S. K., Han, S., “Cross-Effect DNP Explained: Polarization, Depolarization and Oversaturation” Journal of Physical Chemistry Letters, 2019, Vol 10 (3) p. 548-558.
- De Mello M.D., Kumar, G., Tabassum, T., Jain, S. K., Chen, T-H., Caratzoulas, S., Li, X., Vlachos, D.G., Han, S.,Scott, S.L., Dauenhaur, P., Tsapatsis, M. “Phosphonate-modified UiO-66 Brnsted acid catalyst and its use in dehydra-decyclization of 2-methyltetrahydrofuran to pentadienes” Angewandte Chemie International Edition, 2020, Vol. 133, pp 13362-13368.
- Jain, S. K., Yu C.J., Wilson, C.B., Tabassum, T., Freedman, D., Han, S. “Dynamic Nuclear Polarization with Vanadium (IV) Metal Centers” Chem, 2020, doi.org/10.1016/j.chempr.2020.10.021.
- Jain, S. K., Tabassum, T., Li, L., Ren, L., Fan, W., Tsapatsis, M., Caratzoulas, S., Han, S., Scott, S., “P-site Structural Diversity and Evolution in a Zeosil Catalyst” Journal of American Chemical Society, 2020