16 citations · 16 across the 3 of their papers we have counts for
3 papers
Femtosecond Core-Level Charge Transfer
Simon P. Neville, Martha Yaghoubi Jouybari, Michael S. Schuurman
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of…
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
Simon P. Neville, Michael S. Schuurman
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2),…
Propagative Block Diagonalisation Diabatisation of DFT/MRCI Electronic States
Simon P. Neville, Issaka Seidu, Michael S. Schuurman
We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. Due to re…