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.

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.

David Heldebrant was selected for the 2025 Distinguished Service Award from the American Chemical Society Division of Energy & Fuels, recognizing his impact to energy and fuels chemistry.

PermitAI’s newly released dataset, NEPATEC 2.0, captures and curates environmental review data for faster, better federal permitting.

Micron and PNNL co-design the Crete computer system, delivering a new memory architecture for data-intensive scientific computing and AI applications.

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

Scientists have tapped AI and powerful computing to speed up how quickly officials are able to learn important details about nuclear events.

Trace amounts of iron and chromium can incorporate into gibbsite, affecting how the mineral dissolves.

Quantum computing promises leaps in chemistry and materials science, and PNNL is preparing to realize its potential with a collaborative approach.

PNNL's E-COMP initiative is helping unleash American energy innovation with advanced theories, models, and software tools to better operate power systems that rely heavily on high-speed power electronic control.

Properly identifying iodoplumbate species that are present and stable in a perovskite precursor solution is vital. New research offers insight into reactivity and dynamical processes in solution and the chemical properties of precursors.

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.

Scientists are reviewing the current science of the mechanism and structural dynamics of methyl coenzyme-M reductase, an enzyme involved in biological methane conversion.

A team combined experiments and theory to predict the collective properties of electrolyte solutions.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Under an optical field, nanoparticle attachment in a model system heavily depends on surface roughness.

Directionally biased electrostatic interactions are the key to significantly tuning the reduction potential of iron/sulfur clusters.

Developing a new scheme to more efficiently solve quantum chemistry problems.