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.

A newly published custom collection of glass formulas for nuclear waste vitrification — developed and validated by PNNL over the past three years — was made possible in that timeframe with AI tools, including a PNNL machine learning model.

An international research team deployed AI-powered computing to solve important chemical structures for energy applications using NVIDIA hardware.

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

The Hanford Site is now immobilizing radioactive waste in glass: a process known as vitrification. PNNL contributed 60 years of materials science expertise—and is providing operational support—to help the nation meet this cleanup milestone.

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.

Mystery of how important aluminum minerals form and dissolve solved with materials science and advanced imaging studies.

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

Yong Wang will lead the Institute for Integrated Catalysis, advancing the science and technology of catalysis to address global challenges in energy resilience.

Early career researchers recognized with Team Science Award by the Department of Energy for presentation highlighting the collaborative science performed by IDREAM.

The Department of Energy, Basic Energy Sciences and Advanced Scientific Computing Research programs will support the partnership’s work on nuclear quantum behavior.

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.

Ice crystals are surprisingly tolerant of defects in their structure. The findings come from the first-ever molecular-resolution observations of nanoscale samples of ice frozen from liquid water.

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