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.

Metabolomics analysis revealed differences in metabolome profiles for two distinct modes of fungal wood decay.

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.

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.

Advanced proteomic analysis tools dig deep into human blood plasma to understand the molecular nature of advanced alcoholic disease.

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

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.

Researchers use machine learning to speed up the analysis of aerosol datasets from mass spectrometry.

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.

Proteomics revealed molecular mechanisms by which the drug Verapamil could prolong beta cell function in early-onset type 1 diabetes patients.

Study highlights microbiome’s role in regulating xenobiotic metabolism.