Title : Ab initio-based intermolecular carbon-carbon pair potentials for polycyclic aromatic hydrocarbon clusters.

Pub. Date : 2005 Jan 15

PMID : 15740184






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1 The binding energy of PAH clusters ranging in size from the benzene dimer to the pyrene dimer obtained by ab initio calculations at the MP2 level was used to extract the pair potentials in the form of the Lennard-Jones and Exponential-6 functions. Polycyclic Aromatic Hydrocarbons tryptase pseudogene 1 Homo sapiens