Research Activities @MagRes
Our group’s research focuses on developing new protocols, methods and tools for quantum sensing and magnetic resonance and their applications to various systems some of which are listed below.
Tools and Instrumentation
Quantum Enhanced Magnetic Resonance and Sensing
Nuclear hyperpolarization using diamond defects: Dynamic Nuclear Polarization (DNP) enhances NMR sensitivity by transferring polarization from electron spins to nearby nuclear spins. While conventional DNP, typically performed at cryogenic temperatures (~100 K) using high-power microwave sources (gyrotrons), has demonstrated tremendous success in enhancing sensitivity for bulk systems, nuclear spin hyperpolarization using diamond defects relies on optically pumped NV centers with long coherence times to improve NMR sensitivity at low temperatures while significantly reducing experimental complexity and cost. In addition, NV-based hyperpolarization enables local or nanoscale characterization, in contrast to the inherently bulk-averaged information obtained in conventional DNP experiments. We develop theoretical approaches to investigate polarization transfer mechanisms in NV–¹³C, NV–P1–¹³C, NV–NV–¹³C and larger spin systems.[1,2]
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Debadatta, S. K.; and Jain, S. K.* J. Magn. Reson. Open 2024, 21, 100178. https://doi.org/10.1016/j.jmro.2024.100178.
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Halder, S.; Ray, S.; Debadatta, S. K.; Jain, S. K.* Solid State Nucl. Magn. Reson. 2025, 102051. https://doi.org/10.1016/j.ssnmr.2025.102051
Coherence control via decoupling of NV–P1 dipolar interactions: In addition to polarization transfer, we are currently investigating coherence preservation in coupled NV–P1 systems. Strong dipolar interactions between NV and P1 centers can limit electron spin coherence and thereby reduce sensing and hyperpolarization efficiency. We develop pulse-based decoupling strategies to selectively suppress NV–P1 dipolar interactions, leading to extended coherence times and improved control fidelity. This work contributes directly to advancing room-temperature quantum sensing and quantum-assisted magnetic resonance methodologies.
Applications of Quantum Optimal Control Algorithms in Magnetic Resonance
Magnetic resonance spectroscopic methods are central to fields ranging from quantum technologies and materials characterization to biomolecular and clinical research. These techniques rely on precise control of spin dynamics, where selective preparation, transfer, and detection of quantum states enable targeted measurements. Quantum optimal control (OC) provides a powerful framework for designing tailored control fields that steer spin systems along desired coherence pathways with high efficiency and robustness.
In solid-state NMR and DNP-enhanced NMR, OC enables efficient polarization transfer between nuclear–nuclear and electron–nuclear spins. We employ OC-designed pulse shapes such as Optimal Polarization Transfer In Anisotropic Nuclear Spins (OPTIANS) to achieve broadband heteronuclear transfer in systems with large chemical shift anisotropy and quadrupolar couplings, providing significantly improved efficiency compared to conventional approaches under MAS. These methods have been applied to complex materials such as multi-metal fluoride cathodes and fluorinated solid polymer electrolytes. [3]
More broadly, OC strategies enable improved quantum state control in coupled electron–nuclear spin systems, advancing DNP methodologies and enabling new capabilities for quantum sensing and quantum information applications.
3. Ray, S.; Redrouthu, V. S.; Equbal, A.; Jain, S. K.* Phys. Chem. Chem. Phys. 2025, 27 (14), 7016–7027.
Sustainable Materials and Soil Characterization
Impact of carbonation on alternative cement materials: Rational design of sustainable binders (alterantive cements) requires direct insight into their local structural evolution. Using multinuclear solid-state NMR, complemented by diffraction and spectroscopic methods, we investigate how precursor composition and carbonation treatment modify the binding network and phase distribution at the atomic scale.
One of our studies demonstrates that soil incorporation into fly ash–slag systems significantly alters the structural framework, promotes carbonation-induced crosslinking, and drives measurable changes in aluminum coordination and carbonate phase formation.[4]
Atomic-level investigation of termite mound soil for bio-cementation: Termite mounds are highly stable earthen structures that persist for decades despite continuous exposure to environmental stressors such as rainfall and erosion. Our ongoing research seeks to understand the molecular and structural origins of this remarkable stability. We are systematically comparing termite mound soil with surrounding soils collected at different depths using a combination of mineralogical, elemental, particle size, and multinuclear solid-state NMR techniques. These studies aim to determine whether mound stability arises from biochemical modification of soil by termite secretions or from the selective aggregation of specific soil particles. By probing both inorganic coordination environments and organic carbon distribution, this work aims to uncover the mechanisms of natural soil stabilization and provide insights into termite mounds as naturally optimized composite materials.
4. Rao N., Sahoo P., Kishor P., Pathiyath A., Mohamed A. K., Gupta S., Venkatesh A., Jain S. K.* https://doi.org/10.21203/rs.3.rs-6428163/v1
Characterization of Energy Storage Materials
Na-ion conductivity mechanism and structural changes in multi-metal substituted NASICONS: Solid-state NMR is well suited to elucidate sodium storage mechanisms in NASICON-type Na-ion battery electrodes. MAS NMR analysis of multi-transition-metal-doped (Nb, Ti, Al, or combinations in varying ratios) NASICON samples reveal the differential dynamics of Na sites present in different environments due to metal substitution and local disorder. This delivers atomic-level insights into Na-sublattice heterogeneity and ion mobility in NASICON structures. Ex-situ multinuclear MAS NMR enables quantitative analysis and monitoring of the structural robustness for long life of such materials. [5]
Moreover, Na MAS NMR studies enable direct monitoring of Na site occupancies during electrochemical cycling, preferential filling of certain sites during discharge, and recovery upon charging, to verify the reversible Na (de)intercalation associated with the Nb⁵⁺/Nb⁴⁺/Nb³⁺ multi-electron redox process. We use 27Al and 31P, MAS NMR to track the structural covalency and the presence of diamagnetic atoms in second coordinates of phosphorus, respectively. [6]
We are also performing a thorough investigation of multi-transition-metal substituted NASICON using the NMR relaxometry (T1 and T2 study) and variable temperature (VT) study to track the preferred diffusion pathways.
5. Patra, B.; Narayanan, S.; Halder, S.; Sharma, M.; Sachdeva, D.; Ravishankar, N.; Pati, S. K.; Jain, S. K.; Senguttuvan, P.* Adv. Mater. 2025, 37 (24), 2419417: https://doi.org/10.1002/adma.2024194177)
6. Phukan, A.; Patra, B.; Acharya, T.; Halder, S.; Narayanan, S.; Jain, S. K.; Sai Gautam, G.; Senguttuvan, P. Small 2026, e10012. https://doi.org/10.1002/smll.202510012
Role of Interfacial Dynamics in Bulk Ion Dynamics of Single Crystal NMC in Solid State Battery: 7Li MAS NMR, and Variable-temperature 7Li pj-MATPASS measurements on NMC cathodes extracted after charging to 4.3V and 4.8V in LE, Li3YCl6 and Li6PS5Cl were performed and analyzed to reveal the link between interfacial chemistry and bulk ion dynamics in these materials. The line-widths and chemicals shift distribution of 7Li NMR spectral enabled us to unravel the Ni oxidation state and Li-ion environment in these systems.
Role of polymer segmental dynamics and structural phases in ion transport in solid polymer electrolytes: In polymer-based solid electrolytes, we investigate PVDF-HFP + LiTFSI and PEO + LiTFSI systems across varying salt concentrations. Solid-state NMR measurements provide molecular-level information on Li⁺ coordination environments, polymer segmental mobility, and ion transport pathways. These measurements enable direct correlation of ion mobility with polymer phase heterogeneity and chain dynamics, establishing structure–transport relationships in solid polymer electrolytes.
Characterization of Pharmaceutical Compounds: Our group is developing and applying advanced solid-state NMR methodologies, in combination with diffraction and thermal analysis, to address key structural and stability challenges in pharmaceutical materials, including cocrystals, co-amorphous systems, and solid formulations. By integrating multinuclear solid-state NMR with PXRD, DSC (including modulated DSC), and vibrational spectroscopy, we probe intermolecular interactions, phase behavior, and molecular organization that govern the stability and performance of pharmaceutical solids. Our work has demonstrated how solid-state NMR can directly reveal hydrogen-bonding networks and supramolecular interactions in complex drug–co-former systems, such as antileukemia drug cocrystals and co-amorphous drug formulations, providing molecular-level insight into factors controlling amorphization, stability, and recrystallization. [7,8] Ongoing efforts in the group extend these approaches to a broader range of drug–excipient systems and advanced formulations, with the goal of establishing solid-state NMR as a central tool for understanding and rationally designing stable pharmaceutical materials.
7. Ray, S.; Bokalial, R.; Chavan, R. B.; Adiseshu Dupakuntla, S.; Giri, S.; Kuppusamy, G.; Jain, S.K.* Magn. Reson. Chem. 2026, 64 (1), 26–33. https://doi.org/10.1002/mrc.70039
8. Chavan, R. B.; Ray, S.; Kundu, P.; Dupakuntla, S. A.; Giri, S.; Sivasankaran, P.; Kuppusamy, G.; Jain, S. K.; Bokalial, R.* CrystEngComm 2025, 27 (18), 2848–2857. https://doi.org/10.1039/D5CE00064E
