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.

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.

New IDREAM research explores the effects of electrolyte species on boehmite nanoparticle aggregation in legacy wastes.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

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

PNNL has developed a decision tool that provides contractors and installers with the information they need to properly select and install cold climate heat pumps, which are a key technology for achieving decarbonization.

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

PNNL will engage with transmission planners and other regional partners through technical assistance and listening sessions with the goal of exploring opportunities to integrate equity into transmission planning.

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

The Heat Pump Water Heater Installation Tool, developed at PNNL, has been released by the Department of Energy for public use.

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.

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.

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