Nature

Comparative semiempirical, ab initio, and DFT study on the thermodynamic properties of linear and branched PFSA/Fs, PFCA/Fs, and perhydroalkyl sulfonic acids, alkanes, and alcohols

A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear and ...
EDN

The practicing instrumentation engineer’s guide to the DFT – Part 1: Understand DFT and FFT implementations

There are many books and articles on the Fourier Transform and its implementation available. A quick survey of these resources shows that they are not geared to the needs of the “Practicing ...