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

Increasing concentrations of ions slows the rate of particle aggregation in boehmite suspensions.

Scientists map how transitions from day to night control gene regulatory networks in cyanobacteria, revealing key orchestrators of metabolic switching.

Scientists uncover how cyanobacteria's circadian cycle controls carbon and energy metabolism, increasing carbon dioxide-to-bioproducts yields.

PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

Molecular simulations highlight the key interactions between mineral surfaces and organic matter that lead to carbon stabilization in soils.

CACTUS provides AI-powered cheminformatics for autonomous science.

New IDREAM research explores the effects of electrolyte species on boehmite nanoparticle aggregation in legacy wastes.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

PNNL scientists use proteomics to unveil how high-density lipoproteins protect against cholesterol accumulation in the artery wall.

Computing and artificial intelligence aid scientists who seek to understand function-driven design and control of biological systems.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.

New research informs the development of foundational models for computational chemistry through hardware-software co-design.