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.

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

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

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.

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.

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

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

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.