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.

A combined experimental and theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.

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

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

A new approach broadens the reach of quantum computers to previously challenging systems.

HiSVSIM enables large-scale quantum simulations through graph partitioning.

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.

New research from PNNL results in faster and more accurate variational quantum algorithm training.

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

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.

Quantum simulators help navigate noise on GPU-based HPC systems.

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

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

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.

New study elucidates the complex relaxation kinetics of supercooled water using a pulsed laser heating technique at previously inaccessible temperatures.