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

U.S. scientists used density functional theory to reveal how sodium ions are stored in nanoporous carbon anodes for sodium-ion batteries, identifying dual ionic and metallic storage mechanisms within ...

Kings College of London and University of Colorado researchers looked at LK99 by going beyond density function theory analysis with a different analytic approach. They looked at electron and hole ...

Supercomputer simulations are helping scientists discover new high-entropy alloys. XSEDE allocations on TACC's Stampede2 supercomputer supported density function theory calculations for largest ...

Neurodegenerative disorders are defined by progressive neuronal dysfunction and death, in which oxidative stress is recognized as a central contributor to ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...