Density functional theory (DFT) is a workhorse of quantum chemistry and materials science. Yet its predictive power remains limited by the quality of exchange-correlation (XC) functionals, which are ...
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
Some results have been hidden because they may be inaccessible to you
Show inaccessible results