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

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

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

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

Contributions from researchers across Pacific Northwest National Laboratory (PNNL) were recently recognized in the preliminary findings of a Secretary of Energy Advisory Board (SEAB) report.