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.

Methods review suggests ways to use artificial intelligence and machine learning to handle missing data when integrating two or more omics approaches.

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.

Gosline works to develop computational algorithms that are uniquely targeted for rare disease work by doing foundational research in model system development. This work can be expanded to all model systems in human disease.

Data-driven autonomous technology to rapidly design and deliver antiviral interventions targeting SARS-CoV-2 to reduce drug discovery timeline and advance bio preparedness capabilities.

Findings show method to better prepare human lung tissue for study; it represents the latest mass spectrometry-based omics advances.

Silicone wristbands could be more convenient option for collecting exposure data.

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.

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.

PNNL scientists have developed a new mass spectrometry method for in-depth analysis of proteins in individual cells.

Data from increasingly complex mass spectrometry instruments met with adaptable data analysis solution.

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 characterize protein signatures that indicate Acute Kidney Injury in COVID-19 patients.