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.

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.

Recycling polyolefin materials is challenging. One waste management strategy is plastic upcycling. New work demonstrates a single-step upcycling route coupling cracking and alkylation, recycling carbon and keeping valuable resources active.

Kriston Brooks received the 2023 Department of Energy Office of Classification Outstanding DC Award, which is given to those in the classification community who have made significant contributions.

When exposed to a sufficiently high dose of ionizing radiation, gibbsite and boehmite are less susceptible to dehydration-induced breakdown.

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.

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

The 2024 Jack Simons Award honor recognizes Li for his expertise in integrating chemistry with computing for fundamental science research.

PNNL researchers learn to control peptoid “handedness,” one key to precision drug delivery and diagnostics.

IDREAM scientists capture electronic response to ionization.

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

As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.

IDREAM research shows the size of cations in highly concentrated nitrite solutions affects the production of radicals.