来自MSN14 天
20 Years of Discovery: How Has the Periodic Table Changed Over Time?
As a result, the nonspherical atomic orbitals (AOs) in Fl are more effectively ... as element 117 by the International Union of Pure and Applied Chemistry (IUPAC) in 2016. 6 Oganesson (Og) is ...
Frontiers19 天
Efficient implementation of analytical gradients for periodic hybrid functional ...
The NAO2GTO scheme provides an efficient way to evaluate the electron repulsion integrals (ERIs) over numerical atomic orbitals (NAOs) with auxiliary Gaussian-type orbitals (GTOs). However, the ...