Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

Despite the widespread presence of RNA viruses in soils, little is known about the relative contributions and interactions of biological and environmental factors shaping the composition of soil RNA viral communities.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

A team of researchers from Pacific Northwest National Laboratory and the Environmental Molecular Sciences Laboratory developed a new and flexible software tool called “Advanced Spectra PCA Toolbox.”

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.

New research informs the development of foundational models for computational chemistry through hardware-software co-design.

Sequencing of microbiome and characterization of metabolome revealed significantly different functions of fine root systems from four temperate tree species in a 26-year-old common garden forest.

Data reveals mechanisms in our bodies that can help us fight viral pathogenesis.

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

Researchers devised a quantitative and predictive understanding of the cloud chemistry of biomass-burning organic gases helping increase the understanding of wildfires.

Reproducible workflows for binning and visualizing nuclear magnetic resonance spectra from environmental samples.

Spatial proteomics enables researchers to link protein measurements to features in the image of a tissue sample, which are lost using standard approaches.

A streamlined informatics workflow that automatically processes complex data and provides the locations of double bonds in lipids.

The new PTM-Psi workflow opens the door for uncovering molecular insights within proteomics datasets.

Hi-C metagenomics-informed phage-host infection networks detected in soil pre- and post-drying.

A team of scientists at PNNL developed new computational models to predict the behavior of these impurities and reduce the expense and risk related to actinide metal production.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

Scientists screen for nanobodies that recognize wild type and mutant functional proteins to develop a framework to disrupt protein interactions that can cause disease.

PNNL is honoring its postdoctoral researchers as part of the fourteenth annual National Postdoc Appreciation Week with seven profiles of postdocs from around the Laboratory.