Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

In a new approach, quantum flow algorithms are used to simulate many-body systems on quantum computers and effectively describe chemical processes.

The first study modeling the mechanism of hydrated electron formation from aqueous iodide.

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

The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.

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

PNNL researchers created a model that helps materials scientists not only predict what is, but what could be.

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

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

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.

PNNL researchers developed a way to produce accurate simulations of complex physical systems using renormalized approximations across multiple scales

Hypergraphs can more faithfully identify important genes in complex immune responses.

The web-based tool, called PLATIPUS, is publicly available and interacts with publications available in the CovidScholar database.

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

Seeking a deeper understanding of when, where, and why large wildfires occur using explainable artificial intelligence.

Spectroscopic experiments reveal significant variations in the electronic structures of actinide tetrafluorides despite their nearly identical crystal structures.