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

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.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

A team of scientists at PNNL developed new computational models to predict the behavior of these impurities and reduce the expense and risk related to actinide metal production.

Converting seawater into hydrogen fuel using electrochemistry offers a renewable energy future for Guam.

PNNL scientists are creating new ways to learn more about the vast sea of chemicals that haven't been identified—yet.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

Researchers created the first open-source database of exotic materials eyed for use in quantum applications.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

Fundamental research conducted at the $90-million research facility will help the nation meet its clean energy goals.

PNNL researchers are studying catalysts that are key to dealing with waste and producing sustainable energy.

Creating films with atomic precision allows researchers moving to the Energy Sciences Center to identify small, but important changes in the materials.

PNNL data scientists are refining their artificial intelligence tools with COVID-19 data to advance therapeutics and treatments for a future pandemic.

Research into practical systems for chemical energy storage will be a focus at the Energy Sciences Center.

Bojana Ginovska leads a physical biosciences research team headed for PNNL's new Energy Sciences Center. She uses the transformative power of molecular catalysis and enzymes to explore scientific principles.

New research aids the design of more efficient water purification technologies.

Marcel Baer is a computational scientist working in PNNL’s Physical Sciences Division with a prominent effort in materials science and physical bioscience.

With quantum chemistry, researchers led by PNNL computational scientist Simone Raugei are discovering how enzymes such as nitrogenase serve as natural catalysts that efficiently break apart molecular bonds to control energy and matter.

Connected moments math shortcut shaves time and cost of quantum calculations while maintaining accuracy.