Researchers developed a way to precisely control dopant structures and locations in carbon-based materials.

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.

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.

Researchers developed a pathway for the solution synthesis of core–crown heterostructures with controlled electronic properties.

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.

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

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.

Chromium cations better adapt to changes in oxygen stoichiometry than iron cations.

Molecular simulations highlight the key interactions between mineral surfaces and organic matter that lead to carbon stabilization in soils.

CACTUS provides AI-powered cheminformatics for autonomous science.

Using interfacial charge transfer to control cation charges in oxide superlattices offers insights for designing functional heterostructures.