Density functional theory (DFT) is a cornerstone tool of modern ... bound "d" orbitals in metals such as chromium, copper, and cobalt. A well-known issue in DFT is the sd energy imbalance, which ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While ...

"The research penetrated the atomic level." Researchers make breakthrough discovery that could unlock electric vehicles with ...

Otherwise, the critical minerals consensus is liable to lead us to a 21st-century gold rush or resource war.

There are concerns about nuclear waste entering the Ottawa River upstream from the capital, but also about the consortium ...

4c03058. Computational details, calculated energies, energy analysis, spin populations, partial atomic charges, molecular dipole moments, and Cartesian coordinates of the optimized structures (PDF) ...

Magnetic materials have become indispensable to various technologies that support our modern society, such as data storage ...

For decades, scientists believed that lead-208, a "doubly magic" and highly stable atomic nucleus, was perfectly spherical.

Scientists use light-emitting crystals and solar panels to turn the latent energy in nuclear waste into microbatteries.

Researchers have developed the Automatic Process Explorer (APE), an approach that enhances our understanding of atomic and molecular processes. By dynamically refining simulations, APE has uncovered ...

Pitt researcher Karl Johnson and scholar Priyanka Bholanath Shukla collaborate to help strengthen an essential electron theory ...