75 citations · 155 across the 7 of their papers we have counts for
3 papers · 1 filter
pi-pi Stacking between Polyaromatic Hydrocarbon Sheets beyond Dispersion Interactions
Nadeesha J. Silva, Francisco B. C. Machado, Hans Lischka +1
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order Møller-Plesset theory using spin scaling…
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai, Thomas Müller, Felix Plasser +3
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the CO…
The Electronic States of a Double Carbon Vacancy Defect in Pyrene: A Model Study for Graphene
Francisco B. C. Machado, Adélia J. A. Aquino, Hans Lischka
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using th…