Combination of neural networks and DFT calculations for the comprehensive analysis of FDMPO radical adducts from fast isotropic electron spin resonance spectra

Journal of Physical Chemistry A

Volumn 116, Issue 1, 2012, Pages 443-451

  Makarova, Katerina ^a,b   Rokhina, Ekaterina V ^b   Golovina, Elena A ^b   Van As, Henk ^b   Virkutyte, Jurate ^c  

^a MEDICAL UNIVERSITY OF WARSAW   (Poland)

^b WAGENINGEN UNIVERSITY   (Netherlands)

^c PEGASUS TECHNICAL SERVICES INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTIFICIAL NEURAL NETWORK; B3LYP/6-31G; COMBINATION OF NEURAL-NETWORK; COMPREHENSIVE ANALYSIS; DFT CALCULATION; DIFFERENT SOLVENTS; ELECTRON SPIN RESONANCE SPECTRA; ESR SPECTRA; EXPERIMENTAL DATA; FENTON REACTIONS; HIGH STABILITY; PERACETIC ACIDS; RADICAL-ADDUCTS; SPIN TRAP; SPIN TRAPPING; SPLITTING CONSTANT;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTROSPINNING; FREE RADICALS; MAGNETIC MOMENTS; MANGANESE OXIDE; NEURAL NETWORKS; REACTION RATES; SPIN DYNAMICS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

4 HYDROXY 5,5 DIMETHYL 2 TRIFLUOROMETHYLPYRROLINE 1 OXIDE; 4-HYDROXY-5,5-DIMETHYL-2-TRIFLUOROMETHYLPYRROLINE-1-OXIDE; AMINE OXIDE; FREE RADICAL; PYRROLE DERIVATIVE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE; QUANTUM THEORY; SPIN LABELING; SPIN TRAPPING; THERMODYNAMICS;

COMPUTER SIMULATION; CYCLIC N-OXIDES; ELECTRON SPIN RESONANCE SPECTROSCOPY; FREE RADICALS; MODELS, MOLECULAR; NEURAL NETWORKS (COMPUTER); PYRROLES; QUANTUM THEORY; SPIN LABELS; SPIN TRAPPING; THERMODYNAMICS;

EID: 84855860357     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203491r     Document Type: Article

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