Multidimensional exploration of valley-ridge inflection points on potential-energy surfaces

Journal of the American Chemical Society

Volumn 131, Issue 7, 2009, Pages 2530-2540

  Sheppard, April N ^a   Acevedo, Orlando ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3-DIMENSIONAL; AB INITIO CALCULATIONS; ACTIVATION BARRIERS; CCSD; CONDENSED PHASE; ENE REACTION; ENERGY MAPS; EXPERIMENTAL KINETICS; FREE ENERGY SURFACE; GASPHASE; HIGHER ORDER; INFLECTION POINTS; MULTI-DIMENSIONAL APPROACH; POTENTIALS OF MEAN FORCES; PRODUCT FORMATION; REACTION PATHWAYS; SIMULTANEOUS REACTIONS; SINGLET OXYGEN; SOLVENT MODEL; SOLVENT POLARITY;

DIMETHYL SULFOXIDE; FREE ENERGY; ISOTOPES; LANDFORMS; MOLECULAR MECHANICS; OLEFINS; OXYGEN; POTENTIAL ENERGY SURFACES; RATE CONSTANTS; SOLVENTS; THREE DIMENSIONAL; TWO DIMENSIONAL;

POTENTIAL ENERGY;

CYCLOHEXANE; DIMETHYL SULFOXIDE; ETHYLENE DERIVATIVE; SINGLET OXYGEN; WATER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; ENERGY; REACTION ANALYSIS; SIMULATION;

EID: 67749133707     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja803879k     Document Type: Article

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