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.

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.

The Testing Risks of AI for National Security Taskforce will address critical safety and security concerns related to artificial intelligence.

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.

PNNL researchers will pursue both fundamental and applied projects with this support from the Department of Energy

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.

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

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.

The Department of Energy Office of Nuclear Energy acting assistant secretary makes his first visit to a national laboratory in his new role, touring PNNL's Radiochemical Processing Laboratory.

PNNL researchers review ceramic-metal composite technology for immobilizing radioactive wastes from nuclear reactors, including advanced reactors.

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

Students participating in the Public Infrastructure Security Cyber Education System program at the University of Montana recently discovered and appropriately escalated an anomaly that turned out to be a concern.