DFT and direct ab-initio MD study on hyperfine coupling constants of methyl radicals adsorbed on model surface of silica gel

Journal of Molecular Catalysis A: Chemical

Volumn 311, Issue 1-2, 2009, Pages 54-60

  Takada, Tomoya ^a   Tachikawa, Hiroto ^b  

^a ASAHIKAWA NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Ab initio MD; DFT; Methyl radical; Silica gel; Surface

Indexed keywords

AB INITIO; AB-INITIO MD; AB-INITIO MOLECULAR DYNAMICS; CLUSTER MODELS; DFT; GEOMETRY OPTIMIZATION; HYPERFINE COUPLING CONSTANTS; METHYL RADICAL; MODEL SURFACE; SILANOLS; SILICA GEL SURFACES; TEMPERATURE EFFECTS; THEORETICAL RESULT;

ALKALI METALS; BINDING ENERGY; BINDING SITES; ELECTRONIC STATES; ISOMERS; MAGNETIC FIELD EFFECTS; MOLECULAR DYNAMICS; OXIDES; PROBABILITY DENSITY FUNCTION; SILICA; SILICA GEL; SILICON;

GELATION;

EID: 69249219049     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2009.06.022     Document Type: Article

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