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.

Research that modeled increased heat pump adoption alongside climate change impacts in Texas showed that high-efficiency heat pumps buffer the strain that electric heating might put on the power grid.

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

Secretary Granholm praises heat pump workforce development efforts at this year's instructor training program.

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

PNNL researchers are exploring the kinds of flicker waveforms that the eye and brain can detect, seeking to understand the different visual and non-visual effects that result.

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.

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.

Tennessee State University received Department of Energy funding to establish an academy focused on preparing students and professionals to work in an emerging field: clean energy systems. PNNL is helping with that effort and others.

Researchers at PNNL devised a new workflow for integrating life cycle analysis into building design, aided by a computational method that adapts existing software to net-zero energy, carbon-negative homes.