Aaron Rossini

Excited that Md Pavel's recent work on the phase selective synthesis of alkali triel chalcogenide nanocrystals has been selected as a HOT article in @jmaterchem.bsky.social
@jmaterchem.rsc.org

pubs.rsc.org/en/content/a...

Probing the Surface Structure of Amine/Chloride-Passivated CdSe Nanocrystals Using Dynamic Nuclear Polarization-Enhanced 15N, 35Cl, 77Se, and 113Cd Solid-State NMR Spectroscopy Ligands have been extensively used to modulate and improve the photophysical properties of nanocrystals (NCs). However, the surface structure of many NCs remains unknown. In this study, we synthesized oleate-capped CdSe NCs, exchanged them with oleylamine/CdCl2, and used dynamic nuclear polarization (DNP)-enhanced solid-state NMR spectroscopy to determine the structure of surface Cd atoms bound to ligands. 113Cd and 77Se NMR experiments distinguish different types of 113Cd and 77Se environments in the CdSe NCs. DNP-enhanced 113Cd magic angle turning (MAT) experiments enable the identification of one bulk and two surface Cd environments in CdSe NCs, while DNP-enhanced 15N{1H} and 15N{113Cd} heteronuclear correlation experiments reveal nitrogen coordinated Cd atoms on the surface of the CdSe NCs. Indirect detection of chloride ligands was achieved using DNP-enhanced 113Cd{35Cl} J-resolved experiments, revealing that the chlorides bridge between surface Cd atoms. Comparing the experimental NMR spectra to relativistic density functional theory calculation models establishes two distinct surface Cd environments that differ by their ligand environments: one site is coordinated by one amine and a bridging chloride, while the other is coordinated by two amines.

Check out our latest: Great work by Anuluxan Santhiran in collaboration with @aaronrossini.bsky.social
pubs.acs.org/doi/full/10....

Nominations for the 2026 Vaughan Lecturer @ 2026 Rocky Mountain Conference (August 2-6, 2026, Snowbird, Utah) are solicited from the Solid-state NMR community. The deadline for the nominations is January 20, 2026

Nominations for the 2026 Vaughan Lecturer @ 2026 Rocky Mountain Conference (August 2-6, 2026, Snowbird, Utah) are solicited from the Solid-state NMR community. The deadline for the nominations is January 20, 2026 rockychem.com/honors/vaugh... #NMRchat 🧲

DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants - Nature Communications Nature Communications - DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants

Josef Zwanziger, @aaronrossini.bsky.social, and I published a rebuttal of a recent Nature Commun. paper claiming that enantiomers produce large differences in J coupling constants.

doi.org/10.1038/s414...

This seems crazy. And not in the good sense.

Interplay between noble gases and MOFs: Insights from 129Xe and 83Kr NMR spectroscopy The atomic-level mechanisms of Xe and Kr adsorption in MOFs are revealed using 129Xe and 83Kr solid-state NMR spectroscopy.

To properly celebrate today's MOFs Nobel prize 🥇 🤗 🎉 (just published today), with colleagues from @westernu.ca Wanli Zhang, Vinicius Marti, Jeffrey Collins, Reza Moshrefi, Samantha Michelle Gateman, Victor V. Terskikh, and Yining Huang* www.science.org/doi/full/10.... #NMRchat 🧲

#NMRchat De novo crystal structure determination of L-alaninamide HCl by quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) doi.org/10.1016/j.ss...

Jean-Nicolas Dumez was my PhD supervisor until end-2023. He wasn't only brilliant, rigorous and endlessly generous with his time, but also a deeply humane person who stood for inclusion and making a better world. I feel very grateful for everything he shared with me, both scientifically and humanly.

Jean-Nicolas Dumez was an exceptional human being, someone whose intelligence and rigor I truly admired, committed to making the world a better place. I enjoyed every occasion to share his friendly company and witty conversation.
What a terrible loss. 💔

I am saddened and shocked to hear of the passing of Jean-Nicholas Dumez. I admired his work, and used it as inspiration for much of the work I am most proud of. The NMR community has lost one of its best young scientists.

In a 2015 paper in Chemistry of Materials led by Javier Velas group we also discussed correlations between bad gaps and 207Pb chemical shifts. See Figure 5. pubs.acs.org/cms/10.1021/...

Temperature-Dependent 207Pb Nuclear Magnetic Resonance Spectroscopy: A Spectroscopic Probe for the Local Electronic Structure of Lead Halide Perovskites Lead halide perovskites (LHPs) have garnered considerable interest, owing to their advantageous optoelectronic properties and ease of synthesis. However, understanding their intricate structure–proper...

There is always much more to to solid state NMR of materials than we thought before, also for lead halide peorvskites
pubs.acs.org/doi/10.1021/...

Rapid Acquisition of 103Rh Solid-State NMR Spectra by 31P Detection and Sideband Selective Methods 103Rh solid-state nuclear magnetic resonance (SSNMR) spectroscopy is potentially a powerful method for investigating the molecular and electronic structure of rhodium compounds. However, 103Rh is a di...

Check out my new paper with @aaronrossini.bsky.social in @jacs.acspublications.org. We show that 103Rh SSNMR MAS spectra can be acquired in minutes to hours by using 31P{103Rh} J-resolved and J-HMQC sideband selective experiments at slow MAS frequencies. #SSNMR #nmrchat

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#NMRchat Local order, disorder, and everything in between: using 91Zr solid-state NMR spectroscopy to probe zirconium-based metal–organic frameworks http://pubs.rsc.org/en/Content/ArticleLanding/2025/CP/D4CP03704A

127I Solid‐State NMR Spectroscopy of Organic Periodates Featuring Halogen Bonded IO4̶ … IO4̶ Adducts Hydroxyanions and oxyanions can overcome electrostatic repulsion between like charges to form supramolecular architectures whose formation is driven by non-covalent interactions such as hydrogen bond....

New paper out! "127I Solid-State NMR Spectroscopy of Organic Periodates Featuring Halogen Bonded IO4̶ … IO4̶ Adducts" #NMRchat

chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1...

91Zr NMR can probe local structure and order in metal-organic frameworks: doi.org/10.1039/D4CP... . Just accepted in PCCP @roysocchem.bsky.social !

A team effort from the Huang group @westernu.bsky.social , @nationalmaglab.bsky.social , @amrit-venkatesh.bsky.social , and @aaronrossini.bsky.social .

Great collaboration using high fields (up to 35.2 T) for Zr-91 solid-state NMR spectroscopy of Zr-based MOFs!

#NMRchat #chemsky

Local Order, Disorder, and Everything in Between: Using 91Zr Solid-State NMR Spectroscopy to Probe Zirconium-Based Metal-Organic Frameworks http://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP03704A

Rapid Acquisition of 103Rh Solid-State NMR Spectra by 31P Detection and Sideband Selective Methods

Authors: Benjamin Atterberry, Piotr Paluch, Andrew Lamkins, Wenyu Huang, Aaron Rossini
DOI: 10.26434/chemrxiv-2025-d51r9

Experimental characterization of single-site platinum catalysts is tricky. Deven Estes' lab and Aaron Rossini used solid-state NMR for 1H, 31P, and 195Pt - we contributed DFT results 🧪💻to understand immobilized platinum hydrides. @crc1333.bsky.social See Chem. Sci.: doi.org/10.1039/D4SC...

Quantifying Dissolved Transition Metals in Battery Electrolyte Solutions with NMR Paramagnetic Relaxation Enhancement Transition metal dissolution is an important contributor to capacity fade in lithium-ion cells. NMR relaxation rates are proportional to the concentration of paramagnetic species, making them suitable...

How about this? pubs.acs.org/doi/full/10....

We are looking for a postdoc with a background in synthetic organic chemistry to develop new organic radical-based probes for solid-state dynamic nuclear polarization (DNP)-NMR spectroscopy. #chempostdocs #chempostdocjobs isu.wd1.myworkdayjobs.com/en-US/IowaStat…

Enhancing the Sensitivity of Solid-State NMR Experiments with Very Low Gyromagnetic Ratio Nuclei with Fast Magic Angle Spinning and Proton Detection Many transition metals commonly encountered in inorganic materials and organometallic compounds possess NMR-active nuclei with very low gyromagnetic ratios (γ) such as 89Y, 103Rh, 109Ag, and 183W. A l...

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