1 citations · 1 across the 3 of their papers we have counts for
3 papers
cond-mat.soft2007
Simulation of Heme using DFT+U: a step toward accurate spin-state energetics
Damian A. Scherlis, Matteo Cococcioni, Patrick Sit +1
We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic c…
cond-mat.mtrl-sci2005★ 1 cited
pi-stacking in thiophene oligomers as the driving force for electroactive materials and devices
Damian Scherlis, Nicola Marzari
The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuati…
cond-mat.mtrl-sci2004
Pi-stacking in charged thiophene oligomers
Damian A. Scherlis, Nicola Marzari
The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the…