π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions.
@article{Silva2016SB, title={$\pi$-$\pi$ stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions.}, author={Nadeesha J. Silva and Francisco B. C. Machado and Hans Lischka and Ad{\'e}lia J. A. Aquino}, journal={Physical chemistry chemical physics : PCCP}, year={2016}, volume={18 32}, pages={ 22300-10 } }
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order Møller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped parallel dimer structures of a series of quasi one-dimensional acenes and on two-dimensional sheets containing the pyrene to coronene series encircled with two layers of benzene rings. Sandwich (graphitic AA type) and slipped parallel (AB type) structures were…
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