Computational modeling of the adsorption and ̇OH initiated photochemical and photocatalytic primary oxidation of nitrobenzene

Journal of Molecular Modeling

Volumn 15, Issue 10, 2009, Pages 1237-1244

  Wahab, Hilal S ^a,b   Koutselos, Andreas D ^a  

^a UNIVERSITY OF ATHENS   (Greece)

^b UNIVERSITY OF TECHNOLOGY   (Iraq)

Author keywords

Adsorption; Model calculations; Nitrobenzene; Photo oxidation; Semi empirical method; Titanium oxide

Indexed keywords

HYDROXYL RADICAL; HYDROXYNITROCYCLOHEXADIENYL; NITROBENZENE; OXYGEN RADICAL; TITANIUM DIOXIDE; UNCLASSIFIED DRUG;

ADSORPTION; ARTICLE; CHEMICAL BOND; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR STABILITY; PHOTOCATALYSIS; PHOTOCHEMICAL EFFICIENCY; PHOTODEGRADATION; PHOTOLYSIS; PHOTOOXIDATION; PRIORITY JOURNAL;

ADSORPTION; CATALYSIS; HYDROXYL RADICAL; MODELS, MOLECULAR; NITROBENZENES; OXIDATION-REDUCTION; PHOTOCHEMICAL PROCESSES; TITANIUM;

EID: 68949181257     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0487-0     Document Type: Article

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