PNNL and University of Texas at El Paso leverage partnership and joint appointment program for a laboratory directed research and development project.

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

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

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

Xantheas was one of four professors in 2021/2022 to be selected by the Göttingen Academy of Sciences and Humanities for this award.

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

A review article led by researcher Jade Holliman explores the different classes of metamaterials, from the underlying fundamental science to potential applications.

New research makes molecular-level calculations of water faster and easier.

New research shows that compressing quantum circuits decreases noise and increases the accuracy of quantum calculations.

Tim C. Johnson was awarded the Frank Frischknecht Leadership Award this spring at the 34th Symposium on the Application of Geophysics of Engineering and Environmental Problems held in Denver, Colorado. 

Updated flexible software generates and optimizes monitoring programs for detecting potential leaks from geological carbon storage with an enhanced user experience.

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.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

Xantheas awarded a visiting fellowship from the International Center for Advanced Studies of Energy Conversion in Germany.

Structural changes in heavy water occur at different temperatures than in standard water.

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

Tim Johnson has been selected for an open-ended term as associate editor of the Groundwater journal.

PNNL researchers utilized the Peeters-Devreese-Soldatov formulation to improve the accuracy of calculations for quantum chemistry.

Book on hydrogeological electrical imaging offers groundbreaking insights to help students and practitioners pioneer the subsurface frontier.

A comprehensive understanding of the electronic structure of uranyl ions provides insight into the chemistry of nuclear waste and uranium separation technologies.