RemPlex and IAEA convene international leaders to tackle recruitment and retention in complex environmental cleanup efforts.

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.

How to keep stray radiation from “shorting” superconducting qubits; a pair of studies shows where ionizing radiation is lurking and how to banish it.

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

Calculating quantum chemistry quickly allows scientists to refine their understanding of complex chemical systems.

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.

Researchers discussed this topic at the 2024 Analog Computing for Science Workshop co-led by Antonino Tumeo.

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

Geochemist Kevin Rosso named an American Geophysical Union fellow in recognition of his work leading the field of molecular geochemistry.

Hydrogen atoms released and trapped in irradiated gibbsite are destabilized by synthetic-precursor residuals.

Three PNNL researchers will receive five continuous years of funding for projects through highly competitive DOE Early Career Research Program awards.

PNNL researchers earned five Papers of Note, 17 Superior Papers, and one poster award for their environmental remediation, radioactive waste, and nuclear energy-related presentations.

New funding spurs a new approach to researching the effective retrieval and processing of legacy radioactive waste. Four-year focus of the IDREAM EFRC will link attosecond timescales to decades-long chemical processes.

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.

Researchers will explore climate, pathogens and energy-efficient microelectronics using 3 million node hours on the nation’s supercomputers.