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

Brown University professor and PNNL joint appointee was honored for his exceptional work in applied mathematics.

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 can now quantify uncertainty in trained AI models aimed at solving difficult chemistry, biology and materials science 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.

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

PNNL chemical engineer Mariefel Olarte shares passion for mentoring students and the next-generation workforce.

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.

A new generation of microelectronics research begins at PNNL.

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

Scientists are using artificial intelligence and powerful computing to sculpt new molecules in an effort to treat disease.

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

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

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.