As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.

Researchers from PNNL have been assessing installation and use of electric heat pumps in an Alaskan community that relies on fuel oil for heat. The resulting information could advance electrification in cold rural areas across the nation.

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

PNNL scientists investigate the promising properties of a common, Earth-abundant salt.

A new testbed facility capable of testing superconducting qubit fidelity in a controlled environment free of stray background radiation will benefit quantum information sciences and the development of quantum computing.

Tiffany Kaspar’s work has advanced the discovery and understanding of oxide materials, helping develop electronics, quantum computing, and energy production. She strives to communicate her science to the public.

Focused research studies of advanced algorithms and materials are setting the stage for the next generation of quantum computers.

Johannes Lercher, Battelle Fellow and director of the PNNL Institute for Integrated Catalysis, envisions energy storage solutions at the new Energy Sciences Center.

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

High-performance imaging provides a cornerstone for innovation at the Energy Sciences Center opening at PNNL.

Scott Chambers creates layered structures of thin metal oxide films and studies their properties, creating materials not found in nature. He will soon move his instrumentation and research to the new Energy Sciences Center.

Researchers at PNNL examined heat pump water heater (HPWH) operation in Pacific Northwest residences, gaining insights into HPWH electricity use patterns. Part of the study captured trends during a COVID-19 stay-at-home order.

PNNL’s new Hydrogen Energy Storage Evaluation Tool allows users to examine multiple energy delivery pathways and grid applications to maximize benefits.

The DOE Early Career Research Program supports exceptional researchers during the crucial early years of their careers and helps advance scientific discovery in fundamental sciences

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.

PNNL teamed with academia and industry to develop a novel zero-emission methane pyrolysis process that produces both hydrogen and high-value carbon solids suitable for an array of manufacturing applications.

New 140,000-square-foot facility will advance fundamental chemistry and materials science for higher-performing, cost-effective catalysts and batteries, and other energy efficiency technologies.

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

Special issue highlights PNNL contributions to NWChem and CP2K, two prominent software packages for computational chemistry.

PNNL led a multi-institutional effort to design a highly active and more durable catalyst made from cobalt, which sets the foundation for fuel cells to power transportation, stationary and backup power, and more.