Research Highlights

Ab Initio Simulation of DNP Enhancements

Accelerating the discovery of improved polarizing agents through simulation requires a proper treatment of the concerted dynamics of thousands of spins over several seconds, far exceeding conventional approaches incorporating only a handful of spins. This was achieved by restricted state space methods and a Monte Carlo optimization algorithm to calculate the enhancements directly, without worrying about the timescale of the interactions. This new approach enabled the calculation of DNP enhancements in systems containing upwards of 50 spins allowing for the importance of the spin diffusion and the diffusion barrier to be determined.

Simple stress criterion for navigating phase transformations

Lattice instability criterion is linear in stresses for any stress state in a material.

Stability of metal-sulfur complexes on metal surfaces and ramifications for the fluxional dynamics of surfaces under reaction conditions

Theoretical analysis of the stability of M3S3 complexes on various metal M surfaces, and development of a framework to systematically compare this with the gas-phase behavior.

New Quantum Criticality Discovered in Superconductivity

Understanding the link between magnetism and unconventional superconductivity remains a grand challenge in quantum materials. Significant progress gaining deeper insight into this challenge has been made via the first observation of a quantum criticality (QC) with a hedgehog spin-vortex crystal antiferromagnetic state.

Rapid Characterization of Organolead Halide Perovskites

Organolead halide and mixed halide perovskites (CH3NH3PbX3, CH3NH3PbX3–nYn, X and Y = Cl–, Br–or I–), are promising materials for photovoltaics and optoelectronic devices but phase segregation halide ion speciation in mixed halide perovskites remain a challenge. Here we show that both fast MAS and DNP-enhanced solid-state NMR spectroscopy can increase sensitivity while reducing data acquisition time.

Localization-Based Super-Resolution Cellular Imaging with a Photoactivatable BODIPY Probe

Developed a boron-alkylated BODIPY single-molecule-localization-microscopy (SMLM) probe that is photoactivated with a single low-power visible laser. Nucleophile-containing compounds can be bound to the probe for super-resolution imaging of cellular structures.

microscopy of boron-alkylated BODIPY molecules

CMI’s Al-Ce research on major journal cover

CMI-developed Al-Ce alloys featured on the cover of a high-impact journal

Pathway for C1 Conversion into Acetate Energy Carrier is Dictated by Kinetics in both Synthetic and Natural Systems

Metal acetate compounds mediate methane activation; this together with the new oxidative carbonylation suggests new approaches for CH4 utilization in chemical synthesis.

Dynamics of Reactant Binding at the Water-Solid Interface in Nanostructured Pd/CeO2 Catalyst

Understanding how reactants bind to active sites at solid-liquid interfaces is fundamental to guiding the design of new catalysts for conversions via low-energy pathways.

Spatial Distribution of Surface Functional Groups Revealed by DNP-enhanced Solid-State NMR

Understanding the atomic-scale distribution of surface-bound sites is of fundamental importance for rational design of catalysts and other functional materials, yet remained a challenge for spectroscopists.

Spatial distribution of molecules/sites on complex amorphous surface