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ChemPhysChem

Volumn 7, Issue 6, 2006, Pages 1311-1321

Density functional study of methyl chemisorption on polycyclic aromatic hydrocarbons

(3) Unterreiner, Barbara V a Carissan, Yannick a Klopper, Wim a

a UNIVERSITY OF KARLSRUHE (Germany)

Author keywords

Chemisorption; Density functional calculations; Hydrocarbons; Methyl radicals; Transition structures

Indexed keywords

ATOMS; CARBON; CHEMISORPTION; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDROCARBONS; MINERAL OILS; MOLECULAR ORBITALS;

DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; EQUILIBRIUM STRUCTURES; HIGHLY ORIENTED PYROLYTIC GRAPHITE; METHYL RADICAL; POLYCYCLIC AROMATIC HYDROCARBONS (PAHS); RELATIVE ENERGIES; TRANSITION STRUCTURES;

POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 33745419764 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.200500673 Document Type: Article

Times cited : (6)

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