3 papers
cond-mat.mtrl-sci2019
Understanding disorder in 2D materials: the case of carbon doping of Silicene
Ricardo Pablo-Pedro, Miguel Angel Magana-Fuentes, Marcelo Videa +4
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations.…
physics.chem-ph2018
Triplet-Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals
Zhou Lin, Troy Van Voorhis
In the framework of DFT, the lowest triplet excited state, T, can be evaluated using multiple formulations, the most straightforward of which are UDFT and TDDFT. Assuming the e…
physics.chem-ph2017
Morphology of passivating organic ligands around a nanocrystal
Nadav Geva, James J. Shepherd, Lea Nienhaus +2
Semiconductor nanocrystals are a promising class of materials for a variety of novel optoelectronic devices, since many of their properties, such as the electronic gap and conducti…