A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

Margaret Cheung elected to premier scientific society

PNNL researchers demonstrate high-purity production of two essential gases to ensure a U.S. domestic feedstock for advanced quantum computing.

Mystery of how important aluminum minerals form and dissolve solved with materials science and advanced imaging studies.

Ice crystals are surprisingly tolerant of defects in their structure. The findings come from the first-ever molecular-resolution observations of nanoscale samples of ice frozen from liquid water.

Micron and PNNL co-design the Crete computer system, delivering a new memory architecture for data-intensive scientific computing and AI applications.

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.

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.

The Center for Continuum Computing at PNNL aims to integrate cloud platforms, high-performance computing, and edge devices into a seamless ecosystem that accelerates scientific discovery.

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

Formal mathematics both reveals what’s inside the black box of AI algorithms and pushes the boundary of what’s possible within math as a discipline.

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.

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.