Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: When is an intermediate an intermediate?

Journal of Physical Chemistry B

Volumn 114, Issue 17, 2010, Pages 5769-5774

  Ruiz Pernía, J Javier ^a   Tuñón, Iñaki ^b   Williams, Ian H ^a  

^a University of Bath   (United Kingdom)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES; RANGE FINDING; TWO DIMENSIONAL;

CLASSICAL SOLVENTS; COMPUTATIONAL SIMULATION; ENERGY WELLS; FREE ENERGY SURFACE; GLYCOSYL; METHOXYMETHYL; QUANTUM CORRECTION; SIMPLE MODEL; THREE TEMPERATURE; TRANSFER MECHANISMS; WATER MOLECULE; WHOLE SYSTEMS; ZERO-POINT ENERGIES;

POSITIVE IONS;

EID: 77951872219     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp910539j     Document Type: Article

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