Developing a new scheme to more efficiently solve quantum chemistry problems.

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

The ARPA-E Energy Innovation Summit brings together researchers, industry leaders, entrepreneurs, and investors to showcase the latest technologies shaping tomorrow’s energy landscape. This year, eight projects led by PNNL were featured.

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.

The first tidal turbine deployed in the Pacific Northwest at PNNL-Sequim showcases the Lab’s growing role as a regional center for marine energy research.

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.

The 2024 State of the Science Report on environmental effects of marine renewable energy research has been released.

PNNL Ocean Engineer James McVey collaborates with U.S. company Noria Energy on floating solar technologies through DOE voucher program.

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.

PNNL served as workshop partner for the 2024 Marine Technology Society Buoy Workshop, held this year in Sequim, Washington, where PNNL operates the only marine research facilities in the Department of Energy system.

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.