Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

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

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

Isotopically layered water films and slow heating enable diffusion tracking.

Matt Fayette, a materials scientist, is testing a new method to extend battery life for grid storage by circulating the electrolyte.

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.

The first measurement of the proton diffusion constant at cryogenic temperatures provides insights into the mechanism of proton movement in supercooled water.

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.

Ampcera has an exclusive licensing agreement with PNNL to commercially develop and license a new battery material for applications such as vehicles and personal electronics.

Increasing concentrations of ions slows the rate of particle aggregation in boehmite suspensions.

Funded by DOE’s Office of Electricity, the GSL at PNNL has been recognized by BCI for accelerating the deployment of grid-ready storage solutions.

PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.