Tuning the environment of supported palladium atoms with hydrogen treatment enhances their catalytic activity.

Samrat Chatterjee will serve on the editorial board of Risk Analysis, the flagship journal of the Society for Risk Analysis.

PNNL researchers work with industry partners to transform large language models.

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

Battelle Fellow Johannes Lercher was elected a Foreign Academician by the Royal Academy of Exact, Physical, and Natural Sciences of Spain for his contributions to chemical science.

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

A team of researchers at PNNL is developing a new approach to explore the higher-dimensional shape of cyber systems to identify signatures of adversarial attacks.

Samrat (Sam) Chatterjee, a PNNL chief data scientist and team leader with the Data Sciences and Machine Intelligence group, was co-author of a CSET workshop report on agentic artificial intellilligence

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

PNNL computational and data scientist Mark Maupin was the team lead for a paper published in the journal Molecules.

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

ARQUIN computational pipeline provides a holistic framework for simulating a system with distributed quantum computing ingredients.

A switchable single-atom catalyst is activated in the presence of surface intermediates and reverts to its stable inactive form when the reaction is completed.

Increasing the concentration of ions in zeolite micropores leads to a significant increase in the rate of acid catalyzed reactions.

In a recent publication in Nature Communications, a team of researchers presents a mathematical theory to address the challenge of barren plateaus in quantum machine learning.

Electronic modifications from hydrogen spillover onto the oxide support increase the activity of single-atom rhodium catalysts.

The Department of Energy’s Vehicle Technologies Office recognized Livewire’s outstanding teamwork and technical expertise.

Neeraj Kumar discusses how AI can transform scientific research at the Platform for Advanced Scientific Computing Conference and Trillion Parameter Consortium European Workshop.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

PNNL undergraduate intern Madeline Bartels leads research to verify and quantify carbon mineralization at an unprecedented small scale.