120 citations · 189 across the 13 of their papers we have counts for
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A comparison of partial atomic charges for electronically excited states
Ryan J. MacDonell, Serguei Patchkovskii, Michael S. Schuurman
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can aff…
Resolving Competing Conical Intersection Pathways: Time-Resolved X-ray Absorption Spectroscopy of trans-1,3-Butadiene
Issaka Seidu, Simon P. Neville, Ryan J. MacDonell +1
Time-resolved X-ray absorption spectroscopy is emerging as a uniquely powerful tool to probe coupled electronic-nuclear dynamics in photo-excited molecules. Theoretical studies to…
Removing the deadwood from DFT/MRCI wave functions: The p-DFT/MRCI method
Simon P. Neville, Michael S. Schuurman
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large m…