New software enables the study of nuclear quantum effects in large, condensed phase systems up to 10× faster than traditional methods.

Protein and water environments set the overall redox scale of iron-sulfur clusters, but local coordination geometry fine-tunes the final potential.

New theoretical framings of quantum dynamics enable better quantum-based simulation of molecular systems and dynamics.

Chiral nanotubes facilitate the direction-specific diffusion of carbon dioxide to be faster than nitrogen gas.

Novel Applications for Synchronized Power Instrumentation seeks to improve electric grid resilience, reliability, security, and affordability.

A research team from Pacific Northwest National Laboratory used machine reasoning to schedule scientific workflows while guaranteeing quality of service (QoS).

A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

Localized gradients in magnetic fields have long-range effects on the concentration of rare earth ions in solution, facilitating field-driven extraction of critical minerals.

Nanosize platelets of an aluminum material slide and join in a staggered orientation to form larger crystals.

The Scientific Discovery through Advanced Computing institute will focus on making scientific machine learning accessible to domain scientists.

An approach combining multiple theories increases the accuracy of quantum-based simulations without increasing computational demands.

IDREAM researchers uncovered how dimeric complexes control how aluminum hydroxide minerals dissolve.

Hydrogen preferentially inserts at grain boundaries between interconnected chains of palladium nanoparticles, which have a lower energy barrier for hydrogen incorporation into the material.

Scientists provide a guide for the rational application of continuum descriptions of fluid flows based on interfacial chemistry.

This achievement earned DIMPLES a Best Paper award at the ACM International Conference on Supercomputing 2025.

A new peptoid force field better predicts the cis/trans equilibrium of peptoids in multiple solvents.

Nanoscale domains of magnetically susceptible critical materials encounter enhanced magnetic interactions under external magnetic fields, providing a promising new avenue for separations.

A new approach combining computational processes enables the more accurate simulation of nuclear quantum effects in molecular systems.

The ability of a storm-resolving weather model to predict the growth of storms over central Argentina was evaluated with data from the Clouds, Aerosols, and Complex Terrain Interactions (CACTI) field campaign in central Argentina.

After isolating copper hydride monomers, researchers identified the mechanistic details of catalyst aggregation and cluster formation.