The size of the alkali metal within the material influences the crystallization pathway.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

Parallel graph neural networks identify protein-ligand 3-D structural interactions to aid in protein function prediction and drug discovery.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

Vanda Glezakou and Laboratory Fellow Roger Rousseau collaborated with other experts to write an American Chemical Society book chapter.

A hybrid computing approach for solving quantum chemical problems offers a practical bridge between classical and quantum computing.

Researchers achieved the complete assignment of the infrared spectrum of a hydronium-water “magic number” cluster reported in Science in 2004.

A team of researchers developed a simulation approach to identify how atomic structures can affect the phonon transport of energy and information in quantum systems near absolute zero temperatures.

Theoretical work shows that an important natural iron source can be described as a nanoscale composite of different, but experimentally indistinguishable, structures.

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.

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.

The U.S. Department of Energy has selected the Scalable Predictive Methods for Excitations and Correlated Phenomena project to receive funding to develop software for chemical research.

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.