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A Conjugated Oligoelectrolyte Exhibiting Room Temperature Spin-Correlated Radical Pair Character for Biological Sensing
We report a water-soluble conjugated oligoelectrolyte (COE) composed of carbazole-benzophenone, COE-CbzBP, that exhibits photogenerated spin-correlated radical pair (SCRP) behavior sensitive to static electric fields from DNA but not from lipid bilayers. The SCRP forms from a thermally activated, spin-polarized state enabled by partial π-conjugation disruption at the donor–acceptor (carbazole-benzophenone) nitrogen–carbon (N–C) junction, which facilitates a twisted intramolecular charge-transfer (TICT) geometry. This state minimizes the singlet–triplet energy gap (ΔE ST = 0.12 eV), radical–pair exchange coupling (J RP ∼ ΔE ST /2), and charge separation free energy (ΔG CS ) in both DNA (−0.19 eV) and lipid bilayers (−0.55 eV). Room-temperature continuous-wave electron paramagnetic resonance (CW-EPR) reveals a photogenerated spin-polarized singlet for COE-CbzBP that splits upon DNA association, consistent with modulation of J RP and hyperfine coupling (A x ), presumably via electric field-spin coupling. No spin-polarized signal was observed under dark, cryogenic conditions, or in liposomes, but was quenched by the spin trap 4-POBN. Transient absorption and spectroelectrochemistry confirmed magnetic-field sensitive long-lived excited-state absorption features attributed to charge-separated states 3 [Cbz •+ -BP •– ]*, which were lengthened by DNA, and quenched in lipid bilayers and 4-POBN. Quantum chemical simulations show that planar geometries (lipid-like) increase ΔE ST by 0.31 eV compared to TICT-optimized structures. This geometry-dependent modulation explains the absence of SCRP signatures in rigid environments, underscoring the importance of TICT states, minimized ΔE ST , and favorable ΔG CS for achieving room-temperature SCRP generation. These findings establish design principles for TICT-enabled molecules exhibiting qubit-like behavior that operate under ambient and biologically relevant conditions, with direct implications for quantum information science (QIS).
Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces
The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water interfacing molecular and material surfaces is incomplete, in part because measurement of water structure and molecular-scale properties challenges even the most advanced experimental characterization techniques and computational approaches. This review highlights progress in the ongoing development of tools working to answer fundamental questions on the principles that govern the interactions between water and surfaces. One outstanding and critical question is what universal molecular signatures capture the hydrophobicity of different surfaces in an operationally meaningful way, since traditional macroscopic hydrophobicity measures like contact angles fail to capture even basic properties of molecular or extended surfaces with any heterogeneity at the nanometer length scale. Resolving this grand challenge will require close interactions between state-of-the-art experiments, simulations, and theory, spanning research groups and using agreed-upon model systems, to synthesize an integrated knowledge of solvation water structure, dynamics, and thermodynamics.
CMB-S4 Science Book, First Edition
This book lays out the scientific goals to be addressed by the next-generation ground-based cosmic microwave background experiment, CMB-S4, envisioned to consist of dedicated telescopes at the South Pole, the high Chilean Atacama plateau and possibly a northern hemisphere site, all equipped with new superconducting cameras. CMB-S4 will dramatically advance cosmological studies by crossing critical thresholds in the search for the B-mode polarization signature of primordial gravitational waves, in the determination of the number and masses of the neutrinos, in the search for evidence of new light relics, in constraining the nature of dark energy, and in testing general relativity on large scales.
Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation
Ion mobility measurements of product ions were used to characterize the collisional cross section (CCS) of various complex lipid [M-H]{sup −} ions using traveling wave ion mobility mass spectrometry (TWIMS). TWIMS analysis of various product ions derived after collisional activation of mono- and dihydroxy arachidonate metabolites was found to be more complex than the analysis of intact molecular ions and provided some insight into molecular mechanisms involved in product ion formation. The CCS observed for the molecular ion [M-H]{sup −} and certain product ions were consistent with a folded ion structure, the latter predicted by the proposed mechanisms of product ion formation. Unexpectedly, product ions from [M-H-H{sub 2}O-CO{sub 2}]{sup −} and [M-H-H{sub 2}O]{sup −} displayed complex ion mobility profiles suggesting multiple mechanisms of ion formation. The [M-H-H{sub 2}O]{sup −} ion from LTB{sub 4} was studied in more detail using both nitrogen and helium as the drift gas in the ion mobility cell. One population of [M-H-H{sub 2}O]{sup −} product ions from LTB{sub 4} was consistent with formation of covalent ring structures, while the ions displaying a higher CCS were consistent with a more open-chain structure. Using molecular dynamics and theoretical CCS calculations, energy minimized structures of those product ions with the open-chain structures were found to have a higher CCS than a folded molecular ion structure. The measurement of product ion mobility can be an additional and unique signature of eicosanoids measured by LC-MS/MS techniques. .
Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects
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Scale-invariant magnetic textures in the strongly correlated oxide NdNiO 3
Strongly correlated quantum solids are characterized by an inherently granular electronic fabric, with spatial patterns that can span multiple length scales in proximity to a critical point. Here, we use a resonant magnetic X-ray scattering nanoprobe with sub-100 nm spatial resolution to directly visualize the texture of antiferromagnetic domains in NdNiO 3 . Surprisingly, our measurements reveal a highly textured magnetic fabric, which we show to be robust and nonvolatile even after thermal erasure across its ordering temperature. The scale-free distribution of antiferromagnetic domains and its non-integral dimensionality point to a hitherto-unobserved magnetic fractal geometry in this system. These scale-invariant textures directly reflect the continuous nature of the magnetic transition and the proximity of this system to a critical point. The present study not only exposes the near-critical behavior in rare earth nickelates but also underscores the potential for X-ray scattering nanoprobes to image the multiscale signatures of criticality near a critical point.
Thermodynamic signatures and cluster properties of self-assembly in systems with competing interactions
Colloidal clustering driven by isotropic competing interactions can resemble surfactant micellization or exhibit novel, non-pressure-affecting clustering, depending on conditions.
Inductive crystal field control in layered metal oxides with correlated electrons
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Transiting planets with LSST. I. Potential for LSST exoplanet detection
The Large Synoptic Survey Telescope (LSST) is designed to meet several scientific objectives over a 10 year synoptic sky survey. Beyond its primary goals, the large amount of LSST data can be exploited for additional scientific purposes. We show that LSST data are sufficient to detect the transits of exoplanets, including planets orbiting stars that are members of stellar populations that have so far been largely unexplored. Using simulated LSST light curves, we find that existing transit detection algorithms can identify the signatures of Hot Jupiters around solar-type stars, Hot Neptunes around K-dwarfs, and (in favorable cases) Super-Earths in habitable-zone orbits of M-dwarfs. We also find that LSST may identify Hot Jupiters orbiting stars in the Large Magellanic Cloud—a remarkable possibility that would advance exoplanet science into the extragalactic regime.
Cosmic axions revealed via amplified modulation of the ellipticity of a laser
We propose a new axion dark matter detection strategy that employs optical readout of laser beam ellipticity modulations caused by axion-induced electric fields in a microwave cavity, using electro-optic (EO) crystals, enhanced by externally injected radio-frequency (rf) power. Building upon the variance-based probing method [Phys. Rev. D 107, 103005 (2023).], we extend this concept to the optical domain: A weak probe laser interacts with an EO crystal coupled to the resonant microwave cavity field at cryogenic temperatures, and the axion-induced electric field is revealed through induced ellipticity. The injected rf signal coherently interferes with that of the axion field, amplifying the optical response and significantly improving sensitivity. While our EO-based method employs a Fabry-Pérot resonator, we do not require Michelson interferometers. Our method, hence, enables compact, high-frequency axion searches, across the 0.5–50 GHz range. Operating at cryogenic temperatures not only suppresses thermal backgrounds, but, critically, allows the probing method to mitigate the quantum noise. This approach offers a scalable path forward for axion detection over the ∼(few−200) μeV mass range—covering the preferred parameter space for the postinflationary Peccei-Quinn axion dark matter—using compact, tunable systems.
Energy spectrum and current-phase relation of a nanowire Josephson junction close to the topological transition
A semiconducting nanowire proximitized by an $\textit{s}$-wave superconductor can be tuned into a topological state by an applied magnetic field. This quantum phase transition is marked by the emergence of Majorana zero modes at the ends of the wire. The fusion of Majorana modes at a junction between two nanowires results in a 4π-periodic Josephson effect. Here, we elucidate how the 4π periodicity arises across the topological phase transition in a highly-transparent short nanowire junction. Owing to a high transmission coefficient, Majorana zero modes coming from different wires are strongly coupled, with an energy scale set by the proximity-induced, field-independent pairing potential. At the same time, the topological spectral gap—defined by competition between superconducting correlations and Zeeman splitting—becomes narrow in the vicinity of the transition point. The resulting hybridization of the fused Majorana states with the spectral continuum strongly affects the electron density of states at the junction and its Josephson energy. We study the manifestations of this hybridization in the energy spectrum and phase dependence of the Josephson current. We pinpoint the experimentally observable signatures of the topological phase transition, focusing on junctions with weak backscattering.
Depth-resolved seasonal porewater chemistry measurements from 3 locations around Meander A of the East River, Colorado.
Depth-resolved pore water samples were recovered from 3 locations around Meander A in the East River near Crested Butte, CO, USA for a suite of physiochemical analyses. Supplemental_Information.csv contains water quality measurements including pH, conductivity, temperature, ORP, TDS, O2 concentration, metal concentrations, carbon chemistry, and isotopic signatures; Coordinates.csv contains information regarding sampling locations; and Analysis_Notes.csv contains information regarding instrumentation and detection limits.
WHONDRS Surface Water Chemistry and Organic Matter Characterization along the St. Lawrence River's Inland to Coastal Gradient, Eastern North America (v2)
This dataset supports a broader study examining the inland (Lake Ontario) to coastal (North Atlantic Ocean) geochemistry gradient along the St. Lawrence River in Canada and the United States. The St. Lawrence River is unique in that it contains the convergence of multiple water masses with distinct water signatures that mix only slightly as the river flows downstream. The dataset provides dissolved organic carbon (DOC) and organic matter characterization data generated from surface water. Samples were collected by researchers on board the Lampsilis research vessel (l’Université du Québec à Trois-Rivières) and small boats (St. Lawrence River Institute of Environmental Sciences, Cornwall) at 94 locations across and along the St. Lawrence River to capture longitudinal and transverse variation. Related data were collected and will be published separately in collaboration with the MicrEAU Laboratory (François Guillemette; l’Université du Québec à Trois-Rivières) and the Exploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments (EXCHANGE) program. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data (5) surface water sampling protocol; (6) readme; (7) methods codes; (8) international geo-sample number (IGSN) mapping file; and (9) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. The data package was originally published in November 202. It was updated in April 2025 (v2; modified files). See the change history section in the readme for details.
Genome-wide screen identifies a novel prognostic signature for breast cancer survival
Large genomic datasets in combination with clinical data can be used as an unbiased tool to identify genes important in patient survival and discover potential therapeutic targets. We used a genome-wide screen to identify 587 genes significantly and robustly deregulated across four independent breast cancer (BC) datasets compared to normal breast tissue. Gene expression of 381 genes was significantly associated with relapse-free survival (RFS) in BC patients. We used a gene co-expression network approach to visualize the genetic architecture in normal breast and BCs. In normal breast tissue, co-expression cliques were identified enriched for cell cycle, gene transcription, cell adhesion, cytoskeletal organization and metabolism. In contrast, in BC, only two major co-expression cliques were identified enriched for cell cycle-related processes or blood vessel development, cell adhesion and mammary gland development processes. Interestingly, gene expression levels of 7 genes were found to be negatively correlated with many cell cycle related genes, highlighting these genes as potential tumor suppressors and novel therapeutic targets. A forward-conditional Cox regression analysis was used to identify a 12-gene signature associated with RFS. A prognostic scoring system was created based on the 12-gene signature. This scoring system robustly predicted BC patient RFS in 60 sampling test sets and was further validated in TCGA and METABRIC BC data. Our integrated study identified a 12-gene prognostic signature that could guide adjuvant therapy for BC patients and includes novel potential molecular targets for therapy.
Ion Mobility Spectrometer Field Test
The Morpho Saffran Itemizer 4DX Ion Mobility Spectrometer previously used to detect uranium signatures in FY16 was used at the former New Brunswick Facility, a past uranium facility located on site at Argonne National Laboratory. This facility was chosen in an attempt to detect safeguards relevant signatures and has a history of processing uranium at various enrichments, chemical forms, and purities; various chemicals such as nitric acid, uranium fluorides, phosphates and metals are present at various levels. Several laboratories were sampled for signatures of nuclear activities around the laboratory. All of the surfaces that were surveyed were below background levels of the radioanalytical instrumentation and determined to be radiologically clean.
Algal Predator and Pathogen Signature Verification
The purpose of this PTS was to conduct work with ASU, specifically to further develop Spectroradiometricbased technology that has potential to function as early warning of the active presence of predators and pathogens in outdoor algal ponds. Chlorella sorokiniana and the pathogen, Vampirovibrio chlorellavorus were selected for investigation because they had previously been implicated in several pond crashes at ASU's Arizona Center for Algal Technology and Innovation (AzCATI). Sandia conducted small-scale laboratory experiments comparing control and infected cultures of C. sorokiniana. Spectrally-resolved reflectivity data, as well as optical density, and pulse amplitude modulated fluorescence (PAM) were collected and analyzed to identify the spectral response of active V. chlorellavorus infection. The results of this limited, yet robust, experiment confirmed the initial hypothesis that signature V. chlorellavorus infection of C. sorokiniana could be identified based on the presence of a chlorophyll metabolites generated when the algal chlorophyll is degraded by the pathogen.
Threat Agnostic Virulence Assessment of Pathogens
Virulence assessment of new, emerging, and engineered pathogens is critical to mounting an appropriate response to a biothreat agent. The capacity of the pathogen to colonize human and harm tissues must be characterized to understand pathogenicity pathways and optimize diagnosis and treatment of resulting disease. Respiratory pathogens are of interest because they can have high transmissibility rates, as observed with the SARS-CoV-2 virus, the causative agent of Covid-19. Current technologies are insufficient to assess threats due to their reliance on systems with only one cell type and on sequencing the pathogen. However, it is known that sequence is not an accurate predictor of function, and sequencing can be unreliable for newly emerged or engineered pathogens. An ideal system would consist of relevant epithelial cell types and an assay sensitive enough to detect changes in host responses that do not rely on DNA sequencing. We chose a system consisting of host lung epithelial cells that can be used to assess the virulence of unknown respiratory pathogens. We interrogated pathogens using this model and assess features of pathogenicity. Our objective is to leverage PNNLs strengths in tissue engineering and proteomics capabilities to build a multiple reaction monitoring (MRM) or parallel reaction monitoring (PRM) liquid chromatography-tandem mass spectrometry assay for human host cell proteins whose abundance is influenced by infection. These responses can were then assessed for relative virulence using pathogen agnostic signatures. When confronted with a pathogen, cells activate dedicated signaling pathways, typically through phosphorylation of regulatory proteins and downstream activation of host cell networks.