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Volumn 115, Issue 13, 2001, Pages 5891-5902

Reaction mechanism and isotope effects derived from centroid transition state theory in intramolecular proton transfer reactions

(2) Iftimie, R a Schofield, J a

a UNIVERSITY OF TORONTO (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CHARGE TRANSFER; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; TEMPERATURE;

CENTROID TRANSITION STATE THEORY; DENSITY FUNCTIONAL THEORY; ISOTOPE EFFECTS; PROTON TRANSFER REACTIONS; TAUTOMERIZATION REACTION; VALENCE BOND THEORY;

ORGANIC COMPOUNDS;

EID: 0035473789 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1399060 Document Type: Article

Times cited : (15)

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