Plenary Abstracts

How to build a quantum computer: scaling from hundreds to millions of superconducting qubits
John Martinis , University of California, Santa Barbara

In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible on hundreds of physical qubits and proof-of-principle error-correction on a single logical qubit. Nevertheless, the path toward a full-stack scalable technology is largely unknown. There are significant outstanding quantum hardware, fabrication, software architecture, and algorithmic challenges that are either unresolved or overlooked. Here, we show how the road to scaling could be paved by adopting existing semiconductor technology to build much higher-quality qubits and employing system engineering approaches.

Exploring the local microstructure of complex electrolytes using enhanced sampling molecular simulations
Tod Pascal , University of California, San Diego

The microstructure of a liquid system governs its macroscopic properties, including solubility, phase stability, and transport behavior. Understanding these microscopic arrangements is essential for predicting experimental outcomes and guiding the design of improved electrolytes, catalysts, and other liquid systems. In particular, the solvation structure in ionic solutions, such as LiCl in water, plays a crucial role in determining the system’s solubility limit, affecting both precipitation mechanisms and phase behavior. Despite extensive experimental studies on solubility, precipitation, and phase stability, the molecular-level understanding of these processes remains incomplete. As a first step towards a more complete description of the thermodynamics of complex liquids, working with Foundry scientists we developed a computational workflow that integrates enhanced sampling with chemical potential corrections to investigate solvation structures in concentrated electrolytes. Unlike traditional approaches limited by finite-size effects and poor configurational sampling, our approach enables efficient exploration of the multidimensional phase space of an ion in high-concentration regimes, while avoiding artifacts from collective biasing. We constructed a solvation free energy functional that incorporates activity coefficients, mole fractions, and distinct solvation geometries as thermodynamic variables. Applying this framework to aqueous LiCl solutions, we reveal a clear transition in solvation behavior—from solvent-separated ion pairs at dilute concentrations to aggregated (LiCl)x clusters at higher concentrations. This facilitates the exploration of unambiguous microscopic signatures of precipitation, with predicted solubility limits that aligns closely with experiments across a temperature range of 283–313 K. Our study addresses key limitations in current simulation methodologies and provides a transferable approach for characterizing solvation and phase behavior in concentrated liquid systems.

A look at asteroid Bennu samples brought back by NASA’s OSIRIS-REx mission
Zack Gainsforth , University of California, Berkeley

The OSIRIS-REx mission spent seven years traveling to and from asteroid Bennu and brought back a 121.6 g sample of primitive asteroidal material for study on Earth. As part of the Sample Analysis Team’s investigations into the composition of Bennu, we analyzed samples using TEM at the Molecular Foundry and XANES at the Advanced Light Source. We will give an overview of the mission and discuss some of the early findings from TEM and XANES analysis. We will discuss the discovery of molecular carbonates deposited throughout the asteroid as a result of the evaporation of water from the asteroid’s parent. We will see a variety of remarkable organic signatures present in the asteroid which give us clues about primordial organics from the very early solar system. Finally, we will see some of the remarkable and beautiful geology which is apparent as we explore these precious samples.

In situ characterization of halide perovskite material
Shaun Tan , Massachusetts Institute of Technology

Solution-processed halide perovskite materials undergo rapid crystallization and dynamic transformations during formation, making in situ characterization techniques essential for capturing real-time changes in structure, composition, and properties. In this talk, I will first discuss the formation and detection of surface vacancy defects in halide perovskites using in situ photoluminescence spectroscopy. I will then describe how in situ photoluminescence revealed a slow halide homogenization process and early formation of bromide-rich nuclei, which fundamentally alter the crystallization pathway of wide-bandgap mixed-halide perovskites. Finally, I will talk about how the root cause of irreproducibility in formamidinium-based perovskites was identified by combining in situ absorption and photoluminescence measurements in a controlled environment, enabling detailed analysis of nucleation dynamics, compositional evolution, and phase stability. Collectively, these studies highlight the power of in situ techniques to guide synthesis control, elucidate degradation mechanisms, and advance the development of high-performance perovskite optoelectronic devices.

Molecular recognition and differentiation of f-elements to harness their unique properties
Rebecca Abergel , University of California, Berkeley and Berkeley Lab

Lanthanides and actinides play a major role in many human-driven activities, such as in nuclear power generation, energy technologies, catalysis, and medicine. However, from potential contamination of individuals with radioactive fission products after a nuclear accident to the environmental impact of rare earth mine tailings or the therapeutic use of radioisotopes for cancer diagnostics and treatment, the nuclear, coordination and biological chemistry of f-elements have become increasingly relevant to a number of applied problems. Understanding the fundamental bonding interactions of selective metal assemblies presents a rich set of scientific challenges and is critical to the characterization of f-element coordination chemistry, and to the development of highly efficient separation reagents or new therapeutic agents. Using high-affinity, chelating ligands is one pathway for directing f-element’s local coordination geometry, and currently the highest affinity f-block binding is achieved by organic, bio-inspired ligands. We will discuss some innovative molecular recognition and separation approaches, which, combined with advanced characterization techniques and data mining are used to achieve unprecedented f-element coordination control under a wide range of conditions. In a time that favors harmonization, creative scientific solutions to global challenges often necessitate input from a wide variety of backgrounds. Drawing on multidisciplinary science and taking advantage of each f-element’s uniqueness, we seek to facilitate new technologies that can benefit all.

Chaotrope-Based Approach for Rapid In Vitro Assembly and Loading of Bacterial Microcompartment Shells
Kyleigh Range , Michigan State University and Berkeley Lab

Bacterial microcompartments (BMCs) are proteinaceous organelles that self-assemble into selectively permeable shells that encapsulate enzymatic cargo. BMCs enhance catalytic pathways by reducing crosstalk among metabolites, preventing harmful intermediates from leaking into the cytosol, and increasing reaction efficiency via enzyme colocalization. The intrinsic properties of BMCs make them attractive for biotechnological engineering. However, in vivo expression methods for shell synthesis have significant drawbacks that limit the potential design space for these nanocompartments. We developed an efficient and rapid method for the in vitro assembly of BMC shells from their protein building blocks. Our method enables large-scale construction of BMC shells by utilizing urea as a chaotropic agent to control self-assembly and provides an approach for encapsulation of both biotic and abiotic cargo under a broad range of reaction conditions. We demonstrate an enhanced level of control over the assembly of BMC shells in vitro and expand the design parameter space for engineering BMC systems with specialized and enhanced catalytic properties.

Data-driven statistical analysis of shape evolution in inorganic nanocrystals
Min Gee Cho , Berkeley Lab

Understanding the geometry of nanomaterials at the atomic scale provides critical insights into local structural heterogeneities and their impact on functional properties. Because shapes vary from particle to particle, detailed structural information at the individual level is essential for elucidating structure–property relationships. In this talk, I will present a high-throughput pipeline that integrates deep learning-based segmentation with quantitative shape analysis of individual nanoparticles from high-resolution transmission electron microscopy (HRTEM) images. First, I will describe the application of convolutional neural networks (CNNs) to segment 727 HRTEM micrographs of Co 3 O 4 nanoparticles, enabling shape extraction from 441,067 particles. This automated workflow allows for population-wide statistical characterization, bridging nanoscale detail with large-scale morphological trends. Second, I will discuss size-resolved shape analysis at subnanometer precision, highlighting a critical threshold, the “onset radius,” that marks transitions in particle shape, including surface faceting and a shift from thermodynamically driven to kinetically limited growth. These subtle, size-dependent shape transitions could only be resolved by leveraging such a large dataset. This bottom-up statistical approach demonstrates how data-driven characterization can uncover previously unquantified trends, offering a generalizable framework for high-throughput materials analysis in nanoscience.

Polyolefin C–H Functionalization to Afford Reprocessable Thermosets
Eliza Neidhart , University of North Carolina at Chapel Hill

Accumulation of polyolefin waste in the environment is a grand challenge that results from the large scale of polyolefin production, which accounts for >50% of global plastic production, low recycling rates (<10%), and persistence in the environment. The upcycling of polyolefins into reprocessable materials with performance-advantaged properties would contribute to the development of a more circular plastics economy. As a collaboration between the Leibfarth group at the University of North Carolina at Chapel Hill and Helms group at the Molecular Foundry and Berkeley Lab we modify polyolefins and postconsumer polyethylene through a versatile C–H functionalization approach using thiosulfonates as a privileged group transfer functionality. Cross-linking the functionalized polyolefins with polytopic amines affords dynamically cross-linked polyolefin networks enabled by associative bond exchange of diketoenamine functionality. A combination of resonant soft X-ray scattering and grazing incidence X- ray scattering reveals hierarchical phase morphology in which diketoenamine-rich microdomains phase-separate within amorphous regions between polyolefin crystallites. The combination of dynamic covalent cross-links and microphase separation results in useful and enhanced mechanical properties in comparison to the parent polyolefin, including a ∼4.5-fold increase in toughness and a reduction in creep deformation at temperatures relevant to use. The dynamic nature of diketoenamine cross-links provides stress relaxation at elevated temperatures, which enabled iterative reprocessing of the dynamic covalent polymer network with little cycle-to-cycle property fade. Overall, the ability to convert polyolefin waste into a reprocessable thermoformable material with attractive thermomechanical properties provides additional optionality for upcycling, contributing insights to enable future circularity.