Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions

Journal of Physical Chemistry A

Volumn 109, Issue 34, 2005, Pages 7682-7687

  Asciutto, Eliana ^a   Sagui, Celeste ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; INTRAMOLECULAR REACTIONS; MALONIC ACID; PERTURBATION THEORY;

CARBOXYLIC ACIDS; ESTERS; ISOMERS; MOLECULAR DYNAMICS; NEGATIVE IONS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY;

REACTION KINETICS;

EID: 24944552809     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053428z     Document Type: Article

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