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 ...

Officials in Zimbabwe recently said the country will work with the International Atomic Energy Agency (IAEA ... although several more are being planned. In theory, introduction of nuclear ...

Officials in Zimbabwe recently said the country will work with the International Atomic Energy Agency (IAEA), and likely ... although several more are being planned. In theory, introduction of nuclear ...

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

Finding The Right Hydrogen Catalyst Hydrogen could, in theory, be a perfect fuel to store energy and power applications that are hard to electrify. This is because it presents a few almost ideal ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for ...

The Democratic Republic of Congo's four-month suspension of cobalt exports has led to an 84% surge in cobalt hydroxide prices. The export ban has caused uncertainty in the global cobalt market ...

Quantum physics just took a leap from theory to reality! Empa researchers have, for the first time, successfully built a long ...