Lawrence Berkeley National Laboratory

An additional water is introduced into the manganese cluster during the formation of the S3 state of photosystem II

During photosynthetic water oxidation, the Mn4Ca cluster in Photosystem II progresses through five intermediate Si (i = 0–4) states. X-ray crystallography studies have reported the insertion of one new O ligand during the formation of the S3 state, but recent studies question the...

Assessing consumer choice projections in energy system models: A heat pump case study

Consumer adoption of heat pumps is a critical component of uncertainty in load growth forecasts, yet projections of heat pump adoption are rarely a focus of deeper investigation. This paper conducts a case study assessment of the structure, outputs, and performance of a model of...

Ensemble agroecosystem modeling enhances predictions of crop yields and soil carbon across the United States

Abstract. Accurately estimating crop yields and soil organic carbon (SOC) dynamics is essential for agricultural planning, carbon accounting, and sustainable land management. However, process-based agroecosystem models often produce divergent estimates due to variations in model...

PARSEC.py: A Python‐Based Real‐Space Kohn–Sham Density Functional Theory Code Accelerated by Machine Learned Charge Density

ABSTRACT PARSEC.py is a Python‐based real‐space Kohn–Sham density functional theory (real‐space KS‐DFT) framework designed to provide a user‐ and developer‐friendly platform for first‐principles electronic‐structure simulations. Discretization on real‐space grids eliminates basis...

Isothermal Captureand Release of Carbon Dioxide witha Porous Molecular Hexaamine

Abstract The decarbonization of fossil fuel combustion streams and air is imperative to achieve negative carbon emissions and requires discovery of new materials that exhibit high CO2 capacities, long-term stability, and minimal energy input for the release of pure CO2. Numerous...

Spatially Regulated Lithium Plating via Li 2 O‐Rich Interphase Enables Durable Fast‐Charging Hybrid Lithium Batteries

ABSTRACT Improving energy density and fast‐charging capability in lithium‐ion batteries (LIBs) is increasingly constrained by the limitations of graphite intercalation. While reducing the negative‐to‐positive (N/P) capacity ratio enables higher energy density through hybrid lithi...

Efficient quantum implementation of dynamical mean field theory for correlated materials

The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that predicts behaviors of such systems by incorpora...

The extreme diversity of retinal amacrine cells has deep evolutionary roots

Amacrine cells (ACs) comprise a heterogeneous class of inhibitory neurons in the vertebrate retina, exhibiting morphological and functional complexity rivaling that of cortical interneurons. Here, we integrate single-cell and single-nucleus transcriptomic atlases from 24 vertebra...

DESI Strong Lens Foundry. IV. Spectroscopic Confirmation of DESI Lens Candidates with VLT/MUSE

Abstract We present integral field spectroscopic observations of 76 strong gravitational lens candidates identified with a residual neural network in the DESI Legacy Imaging Surveys, obtained with the Multi Unit Spectroscopic Explorer (MUSE) on ESO’s Very Large Telescope. These o...

The choice-wide behavioral association study: data-driven identification of interpretable behavioral components

Behavior contains rich structure across many timescales, but there is a dearth of methods to identify relevant components, especially over the longer periods required for learning and decision-making. Inspired by the goals and techniques of genome-wide association studies, we pre...

Genomic catalogue of giant viruses reveals expanded diversity and functional potential

Nucleocytoplasmic large DNA and Mirusviricota viruses exhibit taxonomic richness which continually expands due to metagenomic sequencing. Here we curate a database of giant virus metagenome-assembled genomes (GVMAGs V2), comprising 8,508 species-level representatives from 18,727...

Tracking the baryon number with nuclear collisions

Baryon quantum number is found to be conserved since baryogenesis in the early Universe. Conventionally, each fractionally charged valence quark is understood to carry one-third of a baryon number. An alternative hypothesis posits that baryon number is instead carried by a baryon...

Accurate SEM-EDS quantification, automation, and machine learning enable high-throughput compositional characterization of powders

<title>Abstract</title> Compositional characterization is essential for understanding and optimizing material performance. For powder-based materials underpinning many modern technologies, however, accurately and rapidly resolving the composition of individual constituent phases...

Understandingthe Electronic Structure of RutheniumOxides during Redox Cycling with High Energy Resolution X-rayAbsorption Spectroscopy

Abstract Ruthenium oxides are essential catalysts and charge storage materials whose performance across reactions, from the oxygen evolution reaction to the chlor-alkali process, depends critically on reversible Ru redox cycling and the associated electronic structure changes. Al...

Keystone microbial isozyme enhances crustacean growth by utilizing L-citrulline

Under standardized rearing conditions, the genetically uniform “Keyong No. 1” swimming crab exhibits pronounced inter-individual variability in growth performance. While the gut microbiota is recognized contributors to crustacean growth, the specific microbes and mechanistic path...

Evidence for the acquisition of a proteorhodopsin-like rhodopsin by a chrysophyte-infecting giant virus

ABSTRACT Chrysophytes are nanoflagellate protists widespread in aquatic ecosystems with diverse trophic roles as primary producers and bacterivores. Molecular evidence suggests that chrysophytes are commonly infected by giant viruses, but isolates of such virus-host systems have...

Time-resolved imaging of antiferromagnetic skyrmion interactions

Abstract Quantifying particle interactions is central to understanding and controlling collective dynamics in particle-based devices such as those comprising skyrmion ensembles. Here we directly visualize, in real time, the nanosecond current-driven dynamics of an antiferromagnet...

Electrostatically Limited PFSA Ionomer Adsorption to Catalyst Particles in Catalyst Inks

Abstract Understanding and controlling ionomer adsorption in catalyst inks is critical to optimizing catalyst-layer structure and performance in membrane-electrode assemblies. Here, we systematically quantify perfluorosulfonic-acid (PFSA) ionomer adsorption across a diverse set o...

Identification of a key water molecule involved in the macrophage migration inhibitory factor‐catalyzed tautomerization of para ‐hydroxyphenylpyruvate using neutron crystallography

Neutron crystallography was used to determine a 2.5-Å resolution all-atom structure of macrophage migration inhibitory factor (MIF) interacting with 3-(4-hydroxyphenyl)-pyruvate (HPP). MIF is a pro-inflammatory, pro-tumorigenic protein that may be an attractive therapeutic target...

Bridging Nanoscopic Surface Heterogeneity and MacroscopicNucleation Rates: A Perspective on Probabilistic Approaches

Abstract Predicting the number of newly formed crystals and their spatial distribution on surfaces or within pore spaces matters across many fields, from structural biology to coupled fluid flow and reactive transport in porous media to atmospheric physics. Nucleation occurs at m...