Argonne National Laboratory

Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory

Abstract Iron–sulfur clusters play central roles in biological photosynthesis, respiration, and catalysis. The [Fe4S4(SCH3)4]2– cluster possesses a dense manifold of low-lying electronic states arising from strong magnetic interactions among the Fe centers, making its electronic...

Time-of-Flight Secondary Ion Mass Spectrometry for Characterization of Ir-Based Catalysts for PEM Water Electrolyzers

Abstract Iridium-based catalysts remain essential for enabling durable oxygen evolution in proton-exchange membrane water electrolyzers (PEMWEs), yet their surface and subsurface chemistries remain insufficiently resolved by conventional characterization methods. Here, we establi...

Designing Guidelines for Bragg Coherent Nano Diffraction in Crystalline Thin Films

Abstract Recent constructions and upgrades of fourth-generation light sources have dramatically improved the feasibility of Bragg coherent nano diffraction experiments. However, obtaining physical information from these experiments is dramatically different from measurements in t...

Stacked Graphene Ensembles as Low-Power, Highly Reversible Gas Flow and Pressure Sensors

Abstract The ability to detect the flow of gases is critical in a number of applications such as environmental monitoring and safety, agricultural plants, automation, and the healthcare sector. Conventional metal oxide-based gas sensors typically exhibit poor stability at high op...

Multireference Density Matrix Embedding for Spin-Phonon Relaxation

Abstract Spin-phonon coupling governs magnetic relaxation in numerous systems, including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin relaxation rates requires multireference electronic structure methods, but their computationa...

Mapping the Molecular Universe

Abstract The success of large-language-models highlighted the importance of datasets, whose quantity, quality, and diversity dictate the accuracy and creativity of artificial intelligence (AI) systems in learning and inferring. However, in scientific domains, such datasets requir...

The Importance of Nanoscale Phenomena in Electrolyte Behavior: Acetonitrile-Aqueous Zinc Sulfate Electrolytes

Abstract Electrolytes composed of mixed solvents are of significant scientific and technological importance in lithium-ion and beyond-lithium-ion batteries, and more broadly across physical chemistry. Their emergence has highlighted the importance of multiscale phenomena, particu...

Symbolic ensemble learning enables discovery of fast accurate physics-based interatomic potentials

Machine learning has transformed materials simulation by delivering force fields with ab initio accuracy, yet bridging the gap between high-dimensional regression and physical interpretability remains a grand challenge. Conventional analytical potentials offer transparency but of...

The WEST code for large-scale excited-state materials simulations

We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture, and capabilities. WEST implements full-frequency GW, quantum defect embedding theory, the Bethe–Sa...

Volatile eutectics to tailor crystallization for perovskite optoelectronics

Improvements to the radiative efficiency of halide perovskite thin films are necessary to approach fundamental solar cell performance limits. We tailored perovskite crystallization by leveraging the eutectic interaction between zinc bromide and methylammonium chloride additives....

Lysosomal Expansion Compartments Mediate Zinc and Copper Homeostasis in Caenorhabditis elegans

Abstract Zinc is an essential transition metal that participates in many biological processes. In C. elegans, excess zinc is stored in lysosomes in intestinal cells; this process involves increasing the expression of the zinc transporter CDF-2 and remodeling of lysosomes characte...

Integration of high-κ oxide on 2D semiconductors with carbon-dot monolayer assembly as van der Waals interfacial layer

The atomically smooth surfaces of two-dimensional (2D) nanomaterials minimise scattering-induced carrier-transport degradation. However, this same attribute poses a major challenge for integrating 2D materials with high-quality dielectrics at sub-nanometre equivalent oxide thickn...

Overlapping Schwarz Scheme for Linear-Quadratic Programs in Continuous Time

We present an optimize-then-discretize framework for solving linear-quadratic optimal control problems (OCPs) governed by time-inhomogeneous ordinary differential equations. Our method employs a modified overlapping Schwarz decomposition based on the Pontryagin Minimum Principle,...

Scalable Hydrogen Peroxide Electrosynthesis and Electro-Fenton Pollutant Degradation Using Indium Single-Atom Catalysts

Abstract Electrochemical synthesis of hydrogen peroxide (H2O2) via the two-electron oxygen reduction reaction (2e– ORR) offers a safer, decentralized alternative to the centralized anthraquinone process. However, achieving high current efficiency at industrially relevant current...

Life cycle carbon, energy, and water impacts of isobutanol and sustainable aviation fuel from pea starch

The rapid expansion of plant-based food markets has increased the importance of pea protein production in the food industry, while generating large quantities of pea starch as a low-value co-product. Pea starch is currently used in applications such as animal feed, but these outl...

Field-driven hybrid filament formation governs switching in Ta–HfO2–Pt memristors

Memristive devices have gained significant attention for their potential in next-generation non-volatile memory and neuromorphic computing architectures. Among emerging candidates, transition metal oxides have proven particularly promising. While the switching mechanism in Ta/HfO...

A globally convergent method for computing B-stationary points of mathematical programs with equilibrium constraints

Abstract This paper introduces a computationally efficient method that converges globally to B-stationary points of mathematical programs with equilibrium constraints (MPECs). B-stationarity is necessary for optimality and means that no feasible first-order direction can improve...

Alkoxyethyl Acetate Electrolytes for High‐Voltage Lithium Metal Batteries

High-energy-density lithium metal batteries (LMBs) require electrolytes that can simultaneously support stable lithium metal anodes and high-voltage cathodes such as NMC811 operated up to 4.5 V. Here, a molecular engineering strategy is introduced in which a carbonyl group and a...

Alkoxyethyl Acetate Electrolytes for High‐Voltage Lithium Metal Batteries

ABSTRACT High‐energy‐density lithium metal batteries (LMBs) require electrolytes that can simultaneously support stable lithium metal anodes and high‐voltage cathodes such as NMC811 operated up to 4.5 V. Here, a molecular engineering strategy is introduced in which a carbonyl gro...

Resolving Active-Site Heterogeneity in Fe–N–C Catalysts by Integrated Multimodal Spectroscopy and Simulation

Abstract Fe–N–C single-atom catalysts are among the most promising electrocatalysts for the oxygen reduction reaction (ORR), yet their atomic-scale structure remains difficult to resolve because high-temperature synthesis generates a diverse population of Fe sites. In this work,...