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Hydrogen abstraction acetylene addition and Diels-Alder mechanisms of PAH formation: A detailed study using first principles calculations Article

Kislov, VV, Islamova, NI, Kolker, AM et al. Hydrogen abstraction acetylene addition and Diels-Alder mechanisms of PAH formation: A detailed study using first principles calculations . JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1(5), 908-924. 10.1021/ct0500491

International Collaboration

cited authors

  • Kislov, VV; Islamova, NI; Kolker, AM; Lin, SH; Mebel, AM

authors

published in

keywords

  • AB-INITIO
  • CYCLIZATION REACTIONS
  • Chemistry
  • Chemistry, Physical
  • DENSITY-FUNCTIONAL THERMOCHEMISTRY
  • H-ATOMS
  • KINETICS
  • POLYCYCLIC AROMATIC-HYDROCARBONS
  • PREMIXED ACETYLENE
  • PROPARGYL RADICALS
  • Physical Sciences
  • Physics
  • Physics, Atomic, Molecular & Chemical
  • RATE CONSTANTS
  • SOOT FORMATION
  • Science & Technology

Digital Object Identifier (DOI)

publisher

  • AMER CHEMICAL SOC

start page

  • 908

end page

  • 924

volume

  • 1

issue

  • 5