Directionally biased electrostatic interactions are the key to significantly tuning the reduction potential of iron/sulfur clusters.

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

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

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.

Chromium cations better adapt to changes in oxygen stoichiometry than iron cations.

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.

Using interfacial charge transfer to control cation charges in oxide superlattices offers insights for designing functional heterostructures.

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.

Calcium carbonate mineralization occurs through a multi-step process that begins with a dense liquid phase.

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

A newly funded project will develop the fundamental understanding of phenomena that underpin material properties important for quantum applications.

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.

Fully identifying what controls nanocrystal assembly requires incorporating non-traditional forces into models.

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.