The development of advanced methodologies in theoretical chemistry has been crucial to improve our microscopic understanding of molecular processes, not only enhancing our ability to model and predict ...

Electronic structure methods in computational materials science underpin the theoretical description of electronic distributions and energy levels in atoms, molecules and solids. They encompass a ...

Scientists have decoded the electronic structure of water, opening up new perspectives for technological and environmental applications. There is no doubt that water is significant. Without it, life ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

Obtaining a solution to the many-electron Schrödinger equation stands as one of the grand challenges in chemistry and physics. Highly accurate solutions are achievable for relatively small systems ...

There is no doubt that water is significant. Without it, life would never have begun, let alone continue today—not to mention its role in the environment itself, with oceans covering over 70% of Earth ...