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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Determining the Conformation of Supported Complexes Using an 17 O TEDOR-like NMR Experiment

Dynamic nuclear polarization surface-enhanced nuclear magnetic resonance (NMR) spectroscopy has enabled the determination of the three-dimensional configuration of surface sites, in particular supported metal complexes of relevance to single-site heterogeneous catalysis. These approaches have chiefly leveraged the application of NMR double-resonance experiments that either reveal the complex conformation via point-to-point intramolecular distances between spin-labeled atoms or the complex-surface orientation via distances between the spins and the surface plane. Either method typically requires expensive isotope labeling and each reports on different structural features. The application of an experiment that simultaneously reveals both types of distances with chemical resolution would be ideal. Here, in this article, we describe an 17 O{ 1 H} pseudo-3D correlation experiment that achieves this goal. Specifically, Si–O–Si and Si–O–M oxygens are well-resolved by 17 O NMR; therefore, distances can be simultaneously measured radially, between Si– 17 O–M and the 1 H’s of the ligands, and vertically to the Si– 17 O–Si linkages of the silica support. We demonstrate the experiment using supported yttrium and zirconium complexes. Good agreement is obtained when comparing the experimental results to theoretical predictions from density functional theory calculations, highlighting the reliability of this relatively simple experiment.

alkyls↗
DOE OSTI2025

Characterizing sample degradation from synchrotron based X-ray measurements of ultra-thin exfoliated flakes

It is undeniable that novel 2D devices and heterostructures will have a lasting impact on the advancement of future technologies. However, the inherent instability of many exfoliated van der Waals (vdW) materials is a well-known hurdle yet to be overcome. Thus, the sustained interest in exfoliated vdW materials underscores the importance of understanding the mechanisms of sample degradation to establish proactive protective measures. Here, the impact of prolonged synchrotron-based X-ray beam exposure on exfoliated flakes of two contemporary vdW materials, NiPS 3 and α-RuCl 3 , is explored using resonant inelastic X-ray scattering (RIXS) and total fluorescence yield X-ray absorption spectroscopy (XAS). In NiPS 3 , the resulting RIXS and XAS spectra show a suppression, then vanishing, of NiS 6 multiplet excitations coupled with an upward shift of the peak energy of the XAS as a function of X-ray dose. In α-RuCl 3 , the signs of beam damage from the RIXS spectra are less evident. However, the post-experiment characterization of both materials using Raman spectroscopy exhibits signals of an amorphous and disordered system compared to pristine flakes; in addition, energy-dispersive X-ray spectroscopy of NiPS 3 shows evidence of ligand vacancies. As synchrotron radiation is fast becoming a required probe to study 2D vdW materials, these findings lay the groundwork for the development of future protective measures for synchrotron-based prolonged X-ray beam exposure, as well as for X-ray free electron laser.

2D magnetism↗
DOE OSTI2026

Detecting the full photoemission cone from laser-based ARPES experiments by leveraging deflector technology

Angle-resolved photoemission spectroscopy (ARPES) provides a direct access to the electronic band structure of solid and molecular systems. The momentum range accessible by this technique depends directly on the photon energy used, and low-photon-energy sources are insufficient to photoemit electrons over the full Brillouin zone of most quantum materials. In addition, while electrons are emitted over a 2π solid angle, conventional hemispherical analyzers only collect a small subset of those electrons. A previous work [Gauthier et al., Rev. Sci. Instrum. 92, 123907 (2021)] demonstrated that electrons emitted over a larger field-of-view can be acquired in one fixed configuration by accelerating them toward the analyzer with a bias voltage. Here, in this study, we extend this work by leveraging the deflector technology of novel ARPES hemispherical analyzers. We demonstrate the ability to detect all 2π photoemitted electrons in a fixed configuration for various materials, such as gold, cuprates, and transition-metal dichalcogenides. This approach is especially advantageous for time-resolved ARPES, as electron dynamics over a large momentum range can be accessed with identical measurement conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Protocols for x-ray transient grating pump/optical probe experiments at x-ray free electron lasers

Abstract Transient grating spectroscopy is a specialized application of the four-wave-mixing methodology and constitutes a versatile technique for investigating the dynamics of vibrational, magnetic and electronic degrees of freedom of matter in a background-free fashion. Recent developments in free-electron laser sources have enabled the extension of this technique into the extreme ultraviolet range. Ongoing efforts to expand transient grating spectroscopy into the x-ray regime promise numerous advantages: (1) substantial penetration depths that allow for probing bulk material properties, (2) element specificity via specific core-excited states, and (3) short wavelengths that allow for excitation gratings with higher momentum transfer and improved spatial resolution. In this study, we comprehensively outline the procedures for conducting x-ray transient grating pump/optical probe experiment. The process encompasses the design and alignment of the experimental setup, as well as the subsequent steps involved in data acquisition and analysis. This paper is intended as a comprehensive guide for researchers interested in implementing x-ray transient grating spectroscopy, providing valuable insights into the intricacies of the experimental workflow required for this novel technique. Furthermore, we discuss the potential for extending this methodology to an x-ray pump/x-ray probe scheme, envisioning a future direction that holds promise for enhancing the capabilities and scope of x-ray transient grating spectroscopy, opening new opportunities for studying ultrafast processes with unprecedented temporal and spatial resolutions.

Optics↗
DOE OSTI2025

Data for: Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources

Data package for manuscript "Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources" by Emily G. Wright, Ivey Wang, Yihang Fang, Elaine D. Flynn, and Jeffrey G. Catalano. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to goethite and Pt(II) adsorption to hematite and goethite, including lab experiments, X-ray absorption fine structure spectroscopy, and models of retention within a laterite. See the associated manuscript for full methods information. The file "Wright2025_PtAds_data.csv" contains the target starting Pt concentration (uM), final aqueous Pt and associated error (in uM), calculated adsorbed Pt and associated error (in umol/m2), target and measured aqueous chloride (mM), target aqueous nitrate (mM), final pH, and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, S20, and S22 in the associated manuscript. The file "Wright2025_PdAds_data.csv" contains the target starting Pd concentration (uM), final aqueous Pd and associated error (in uM), calculated adsorbed Pd and associated error (in umol/m2), target and measured aqueous chloride (mM), and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, and S20 in the associated manuscript. The file "Wright2025_MineralBatches_data.csv" contains the mineral identity and BET specific surface area (m2/g) for every mineral batch synthesized and used in experiments. The annealing time used is listed for hydrothermally annealed goethite. These data appear in Table S2 in the associated manuscript. The file "Wright2025_XRD_data.csv" contains the XRD patterns for every mineral batch synthesized as the counts as a function of two theta (in degrees). See "Wright2025_MineralBatches_data.csv" for more details on specific mineral batches. These data appear in Figure S2 in the associated manuscript. The file "Wright 2025_ZetaPotential_data.csv" contains the measured zeta potentials for samples of goethite (batch G2) at pH 4 the presence of varying amounts of sodium chloride. These data appear in Table S3 in the associated manuscript. The file "Wright2025_XAFSSamples_data.csv" contains the specific mineral batch, measured final aqueous Pd or Pt (uM), measured final aqueous chloride (mM), and estimated adsorbed Pd or Pt (umol/m2) of all XAFS samples. These data appear in Tables S4, S7, S8, and S10 in the associated manuscript. The files "Wright2025_PdXAFS_data.csv" and "Wright2025_PtXAFS_data.csv" contain the normalized spectra of Pd and Pt, respectively, adsorbed to minerals at varying chloride concentrations. See "Wright2025_XAFSSamples_data.csv" for a guide to sample names. Note that "05" in a sample name is equivalent to "0.5". These data appear in Figures 2, S6, S7, S8, S12, S13, and S14 in the associated manuscript. The file "Wright2025_LateriteProfileProfileModelParameters_data.csv" include the ratio of hematite to hematite and goethite in two synthetic, modeled profiles, as well as the modeled surface areas of goethite and hematite as a function of relative depth within the modeled weathering zone. These data were used, in conjunction with equations presented in the paper, to calculate the theoretical concentrations of Pd and Pt (and the resulting Pt/Pd ratio) within the profiles. These data appear in Figure 3 in the associated manuscript. The file "Wright2025_Imagery_data.zip" is a zipped folder containing the TEM and STEM images appear in Figures S18 and S19. Individual files are labeled as either STEM (Fig. S18) or TEM (Fig. S19) with a letter representing the part of the multipart figure.

58 GEOSCIENCES↗
DOE OSTI2024

An alcove at the acetyl-CoA synthase nickel active site is required for productive substrate CO binding and anaerobic carbon fixation

One of the seven natural CO 2 fixation pathways, the anaerobic Wood-Ljungdahl pathway (WLP) is unique in generating CO as a metabolic intermediate, operating through organometallic intermediates, and in conserving (versus utilizing) net ATP. The key enzyme in the WLP is acetyl-CoA synthase (ACS), which uses an active site [2Ni-4Fe-4S] cluster (A-cluster), a CO tunnel, and an organometallic (Ni-CO, Ni-methyl, and Ni-acetyl) reaction sequence to generate acetyl-CoA. Here, we reveal that an alcove, which interfaces the tunnel and the A-cluster, is essential for CO 2 fixation and autotrophic growth by the WLP. In vitro spectroscopy, kinetics, binding, and in vivo growth experiments reveal that a Phe229A substitution at one wall of the alcove decreases CO affinity thirty-fold and abolishes autotrophic growth; however, a F229W substitution enhances CO binding 80-fold. Our results indicate that the structure of the alcove is exquisitely tuned to concentrate CO near the A-cluster; protect ACS from CO loss during catalysis, provide a haven for inhibitory CO, and stabilize the tetrahedral coordination at the Nip site where CO binds. The directing, concentrating, and protective effects of the alcove explain the inability of F209A to grow autotrophically. The alcove also could help explain current controversies over whether ACS binds CO and methyl through a random or ordered mechanism. Our work redefines what we historically refer to as the metallocenter "active site". The alcove is so crucial for enzymatic function that we propose it is part of the active site. The community should now look for such alcoves in all "gas handling" metalloenzymes.

bacterial metabolism↗
DOE OSTI2024

Probing shocks interacting with radiation waves with the Radishock experiment

Both radiation flows and shocks have been extensively studied in the laboratory in the past few decades due to their critical roles in many astrophysical and high-energy density physics processes. In the Radishock experiment, a halfraum-powered radiation wave is driven into a low-density foam and interacts with an ablatively driven, counter-propagating shock. The interacting waves produce a spike in energy density with a temperature greater than the local temperature of the individual waves. As in the successful predecessor experiment, COAX, the primary diagnostic uses absorption spectroscopy at many locations down the cylindrical target, enabling a spatial temperature inference of the radiation wave and its interactions with the shock. Combined with a radiography diagnostic that is capable of imaging the shock and interaction features, we are able to study and inform model predictions of the interaction spike phenomenon. We describe the underlying physics behind the shock interactions with the radiation front and the implications of this experimental study for a broad range of astrophysical phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Aspects of Physics at Jefferson Lab’s Halls A, B, and C

CEBAF delivers the world?s highest intensity and highest precision multi-GeV electron beams and has been do so for more than 25 years. In Fall 2017, with the completion of the 12 GeV upgrade and the start of the 12 GeV science program, a new era at the Laboratory began. The 12 GeV era is now well under way and many experimental results are delivered from the three Halls A, B, and C that receive electron beams. This talk will cover measurements of the J/? photo- and electroproduction cross section near threshold by different experiments in Halls B and C, the spectroscopy of strange and multi-strange baryons with the CLAS12 spectrometer in Hall B, and the rich program in hypernuclear physics that will get addressed by an extended measurement campaign in Hall C. Future equipment in Hall A (SoLID) will extend the J/? studies in photo- and electroproduction with increased luminosity and kinematic reach.

Achenbach, Patrick↗
DOE OSTI2025

The FRIB Decay Station: New Horizons with Rare Isotopes

In May 2022, the Facility for Rare Isotope Beams (FRIB), located on the campus of Michigan State University (MSU), began delivering exotic isotopes to an international community of scientists. New discoveries are now being reported from radioactive decay of neutron-rich nuclei near N = 20 and N = 28.FRIB is expected to produce roughly 80% of the unstable or radioactive isotopes predicted to exist up to uranium (Z = 92). The new user facility is supported by the U.S. Department of Energy, and it is operated by MSU. A high-power superconducting linear accelerator, shaped like a paper-clip, drives the production of these rare isotopes by colliding stable nuclei moving at half the speed of light with a rotating, water-cooled graphite tar-get. These collisions cause the primary stable beam to fragment into a wide variety of unstable nuclei, which can be subsequently filtered through a multistage magnetic separator, the Advanced Rare Isotope Separator, and transported to one of several experimental stations. The FRIB Decay Station initiator (FDSi) (see Figure 1) was developed to enable comprehensive radio-active decay studies of the exotic nuclei produced by FRIB and it was used in the first two experiments in 2022. Further, the FDSi is a highly reconfigurable multidetector system with two focal planes (FP1 for discrete spectroscopy and FP2 for total absorption spectroscopy) that can be optimized for the specific science goals of each experiment. It is designed, built, and operated by a community of users with the sup-port of U.S. funding agencies, including the Department of Energy and National Science Foundation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

High throughput battery failure experimental platform

Addressing the need to increase the sample set to understand the causes of lithium battery thermal runaway, we conceived of an experimental platform with capability to increase the number of runaway experiments (currently 3-5 per week), while also collecting detailed electrochemical impedance spectroscopy measurements (EIS). Once expanded, the platform would enable data collection on 10s to 100s of cells that all experience runaway, thereby creating a statistical database necessary to identify early indication of risk. A primary containment unit to house cylindrical cells of variety NMC811 and of size 21700 (21 mm diameter by 70 mm length) was designed with features such as debris containment, preloaded cells in an exchangeable port, nitrogen ventilation, and exhaust containment. We performed the first overcharge abuse experiments of several 21700 cells, handpicked because of different initial EIS, and demonstrated that EIS changes dramatically during early stages of overcharge, but in a different manner than previous pouch cell experiments. The abuse experiments also revealed the discharge pattern and debris field created during runaway, as well as the cell temperature control and overheat, that must be considered in the primary containment apparatus. We designed and built a switching relay system to permit measurement of EIS without an active charging circuit, and created instrument control software for charging, EIS, and cell temperature control. The late-start funding was insufficient to fully construct the primary containment unit, but the foundational design and knowhow is available for any future work.

25 ENERGY STORAGE↗
DOE OSTI2025

Electrochemically Mediated Au–C(sp 2 ) Anchors for Molecular Electronics

Terminal anchor groups play a key role in the stability and electronic properties of molecular junctions. Single molecule junctions typically consist of two preinstalled terminal anchors linking organic molecules to metal electrodes. Here, in this work, we show that p -terphenyl derivatives containing only a single terminal anchor show conductance features similar to junctions with two preinstalled terminal anchors. A set of p -terphenyl derivatives with one terminal anchor was prepared using automated chemical synthesis and characterized using single molecule electronics experiments, molecular dynamics (MD) simulations, bulk electrochemistry and spectroscopy, and nonequilibrium Green’s function-density functional theory (NEGF-DFT) calculations. Our results show that 4-amino- p -terphenyl (PPP) and related analogs exhibit a well-defined high conductance state that is diminished or absent in other p-terphenyl derivatives lacking a preinstalled amine terminal anchor or fluorine or methyl substitutions at the terminal para position. However, a low conductance state is observed in all amino- p -terphenyl derivatives with one preinstalled anchor due to molecular junctions formed by noncovalent dimeric π–π stacking interactions. The observed high conductance state diminishes upon the addition of reducing agents and is restored upon the addition of an oxidizing agent. Our results suggest that the high conductance state arises due to Au–C(sp 2 ) bond formation facilitated by a single electron oxidation event at the electrode surface. A series of control experiments with different anchor groups shows that primary amines play a key role in forming Au–C bonds for molecular junctions. Overall, these results suggest that Au–C bond formation gives rise to high conductance pathways in organic molecules containing only one preinstalled terminal anchor. Insights from this work can be leveraged in the design of molecular electronic devices, particularly in understanding the mechanisms of molecular binding and junction formation.

charge transport↗
DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

SHIVER - Spectroscopy HIstogram Visualizer for Event Reduction

Visualizing data from neutron scattering experiments is the first step in understanding the physics. The program is intended to generate and plot cuts and slices, through the four dimensional single crystal inelastic datasets, measured on direct geometry neutron spectrometers at the Spallation Neutron Source (ARCS, CNCS, HYSPEC, SEQUOIA).

Savici, AndreiT [Oak Ridge National Laboratory (OR↗
DOE OSTI2026

Comparison of time-resolved photoluminescence and deep-level transient spectroscopy defect evaluations in an InAs nBn detector subjected to in situ and ex situ 63 MeV proton irradiation

Deep-level transient spectroscopy and temperature-dependent time-resolved photoluminescence experiments are performed on identical InAs nBn photodetector structures as a function of in situ and ex situ 63 MeV proton irradiation to assess their generation and recombination dynamics. Pre-irradiation, the n-type InAs absorbing region, exhibits a steadily increasing minority carrier lifetime with increasing temperature, providing evidence that excited minority carriers may be recombining via shallow defect levels. From deep-level transient spectroscopy, two features are found between 10 and 275 K: a low temperature broad “shoulder,” which suggests emission from multiple shallow electron defect levels with energies <29 meV and a high temperature minimum occurring at ∼230 K with an activation energy of 539 meV, which suggests a defect in the barrier layer in the device. Two similar nBn detectors are then subjected to 63 MeV proton irradiation in step doses and measured between steps. One experiment is performed in situ with an nBn held at ∼10 K during dosing, and the other experiment is performed ex situ with a similar nBn held at room temperature for dosing. The ex situ dosing results in an evaluation of the defect introduction rate that is three to four times lower than in situ due to partial annealing of the proton-induced displacement damage at room temperature. The results of these two experiments are then compared with the dose-dependent recombination rate analysis, resulting in an estimated recombination defect cross section of 1.6 × 10 −13 cm 2 for the shallow shoulder defect.

Carrasco, Rigo A. [Air Force Research Laboratory (↗
DOE OSTI2026

Shining Light on Halide Perovskites: Teaching Analytical Chemistry Using Flexible, Inquiry-Based Experiments

Two-dimensional (2D) metal halide perovskites are promising next generation semiconducting materials at the forefront of research in solar cells, LEDs, and other devices. Here, we report on an undergraduate intermediate analytical chemistry laboratory experience where students were taught fundamental chemistry concepts, including solubility, complexation, spectroscopy, and microscopy, through the introduction and study of 2D halide perovskite materials. Students explore multiple facets of perovskite synthesis, structure, and properties through a modular set of experiments that students used to form a holistic picture of this material. Importantly, this inquiry-based lab supports students through a guided research process, and students report high interest and learning gains from an end of the semester survey. We further discuss ways to adapt this lab to course, student, equipment, and budget needs. Overall, this laboratory experience teaches and applies the fundamental concepts and tools of analytical chemistry to the contemporary materials research field.

Analytical Chemistry↗
DOE OSTI2025

Formate-Induced Dissolution and Reprecipitation of a Copper Electrocatalyst during Electrochemical CO 2 Reduction Reaction

Catalyst size, morphology, and crystal structure play crucial roles in determining the activity and selectivity of electrochemical CO 2 reduction reactions, which are known to change during the reaction process. A comprehensive understanding of how, when, and why these parameters evolve under operational conditions is essential for developing stable, efficient, and selective catalysts. In this study, we reveal that formate, one of the reaction products, contributes to the degradation of copper catalysts through a ligand-assisted dissolution mechanism. Utilizing in situ electrochemical atomic force microscopy and ex-situ scanning and transmission electron microscopies, we observed a significant reduction in the size of copper nanoparticles, which decreased from over 30 nm to less than 10 nm in diameter within 60 min of CO 2 RR. The temporal production of formate correlated with the particle size changes. Furthermore, analysis of the electrolyte using inductively coupled plasma optical emission spectroscopy confirmed the dissolution of copper nanoparticles. Control experiments involving various reaction products (H 2 , CO, and HCOO – ) demonstrated that formate significantly promotes copper dissolution, thereby highlighting its role in the ligand-assisted dissolution mechanism of copper electrocatalysts. In conclusion, our findings provide critical insights into copper catalyst behavior during electrochemical CO 2 reduction, facilitating the design of more resilient and effective electrocatalysts.

Catalysts↗
DOE OSTI2024

Sea-level rise and arsenic-rich soils: A toxic relationship

In the United States, dangerously high arsenic (As) levels have been found in drinking water wells in more than 25 states, potentially exposing 2.1 million people to drinking water high in As; a known carcinogen. The anticipated sea-level rise (SLR) is expected to alter soil biogeochemical and hydrological conditions, potentially impacting their ability to sequester As. In our study of coastal Wilmington, DE, an area projected to experience a 1-meter SLR by 2100, we examined the spatial distribution, speciation, and release possibilities of As due to SLR. To understand the complex dynamics at play, we employed a comprehensive approach, including bulk and micro X-ray absorption spectroscopy measurements, hydrological pattern evaluation, and macroscopic stirred-flow experiments. Further, our results suggest that introducing reducing and saline conditions can increase As release in both river water and seawater inundation scenarios, most likely due to ionic competition and the dissolution of As-bearing Fe/Mn oxides. Regardless of the salinity source, the released As concentrations consistently exceeded the EPA threshold for drinking water. Our results provide valuable insights for developing appropriate remedial and management strategies for this site and numerous others facing similar environmental challenges.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗