Separating quantum circuit wiring from molecular data allows researchers to more efficiently perform quantum simulations

Scientists uncovered the molecular basis of nitric acid speciation across dilute and concentrated solutions and identified competing hydration-shell rearrangements around lanthanide ions at the dilute limit.

Establishing how electronic redistribution, protonation, and solvent rearrangement are coupled during a proton-coupled electron transfer process.

New software enables the study of nuclear quantum effects in large, condensed phase systems up to 10× faster than traditional methods.

New partnership agreement to focus on AI, robotics, and advanced energy systems.

A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

A recent article highlighted a PNNL report focused on post-quantum cryptography and electric vehicle charging infrastructure.

Darío Gil, DOE's Undersecretary for Science, makes his inaugural visit to PNNL.

In a recent study, PNNL researchers found that noncrystalline mineral surfaces can bind microbial residues to build soil organic matter.

An approach combining multiple theories increases the accuracy of quantum-based simulations without increasing computational demands.

Scientists provide a guide for the rational application of continuum descriptions of fluid flows based on interfacial chemistry.

PNNL researchers developed a new computational workflow to study day-to-night gene expression dynamics of cyanobacterium in real time.

PNNL researchers have found yet another way to turn trash into treasure: using algal biochar, a waste production from hydrothermal liquefaction, as a supplementary material for cement.

Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

Isotopically layered water films and slow heating enable diffusion tracking.

A team combined experiments and theory to predict the collective properties of electrolyte solutions.

The first measurement of the proton diffusion constant at cryogenic temperatures provides insights into the mechanism of proton movement in supercooled water.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

In the search for rare physics events, extremely pure materials are essential. A partnership between PNNL and Ultramet has led to tungsten with low contamination from other elements.

Developing a new scheme to more efficiently solve quantum chemistry problems.