EurekAlert!3d
Improving density functional theory one flaw at time
Pitt researcher Karl Johnson and scholar Priyanka Bholanath Shukla collaborate to help strengthen an essential electron theory ...
A round-trip journey of electrons: Electron catalysis enables direct fixation of Nâ‚‚ to azo compounds
Nitrogen gas (N2) is one of the most abundant yet highly stable gases in the Earth's atmosphere. Its N≡N triple bond has an ...
Mirage News2d
Refining Density Functional Theory Flaw by Flaw
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While ...
Phys.org3d
Density functional theory's self-interaction correction falters in transition metals, study finds
The problem arises because DFT thinks that the electron is interacting with another ... those in the outermost "s" orbitals and the more tightly bound "d" orbitals in metals such as chromium ...
EurekAlert!6d
A round-trip journey of electrons: Electron catalysis enables direct fixation of N2 to azo compounds
Breakthrough in N2 activation! This study unveils an electron catalysis strategy that directly converts N2 into azo compounds ...
C&EN6d
Interaction between Cu–S-Based Sphalerite-like Frameworks and Interstitial Cations in Colusite-Based Thermoelectric Materials
Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816-8580, Japan Transdisciplinary Research and Education Center for Green Technologies, Kyushu University, ...