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12
Papayannis, D. K.
5
Drougas, E.
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ab-initio
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kinetics
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effective core potentials
4
molecular calculations
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potential-energy surface
3
density
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iodine
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negative activation-energies
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no2
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rate constants
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journalArticle
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2010
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2006
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2003
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ΑΠΟΘΕΤΗΡΙΟ "ΟΛΥΜΠΙΑΣ"
Σχολή Θετικών Επιστημών
Τμήμα Μηχανικών Επιστήμης Υλικών
Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)
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Results 1-10 of 12 (Search time: 0.003 seconds).
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Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides (Journal article)
The conformational potential energy surface of IOONO and the isomerization and decomposition processes (Journal article)
Theoretical structural and stability studies of XClO2 and XBrO2 molecules (X=H, HO, CH3, CH3O, Cl, Br, I) (Journal article)
Theoretical investigation of the mechanism of the reaction IO+NO -> I+NO2 (Journal article)
Computational characterisation of the charge-transfer and T-shaped molecular complexes of N-methyl imidazoline-2-thione and N-methyl imidazolidine-2-thione with the dihalogens Br-2 and I-2 (Journal article)
Quantum mechanical and kinetic studies of the reaction of methyl radicals with chlorine molecules (Journal article)
Quantum mechanical characterization of (INO3) isomers (Journal article)
Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine (Journal article)
Quasiclassical trajectory studies on the gas-phase BrO self-reaction (Journal article)
Quantum mechanical and RRKM studies of the reactions CH3+ClO -> CH3O+Cl and CH3O+Cl -> HCHO+HCl (Journal article)