Quantum computing promises leaps in chemistry and materials science, and PNNL is preparing to realize its potential with a collaborative approach.

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.

Danny Herrera, a systems engineer and leader in the National Security Directorate at PNNL, has been named the new co-director of the Institute for Cybersecurity and Resilient Infrastructure Studies.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

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

Researchers have created an algorithm that slashes the calculations necessary to prepare and customize data for quantum computing.

Nine national laboratories, including PNNL, bring together over 1,000 scientists for a day to use AI to accelerate scientific discovery.

Scientists are exploring how web search engine technology might also keep the lights on, the water running and the trains moving.

Mini flow cell battery provides the first step toward an AI-driven, robotic energy storage discovery laboratory.

PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

A potential quantum advantage for fluid dynamics simulations from molecular to atmospheric scales with a new formula for success.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

CACTUS provides AI-powered cheminformatics for autonomous science.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

Federal environmental permitting process to be fast-tracked with AI-powered tools and cloud-supported data analysis.

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

Protecting critical systems such as the electrical grid from cyber-based risks to the supply chain is the focus of a new PNNL conference.

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.