Structural characterization of the (MeSH) 4 potential energy surface

A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tet...

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Autores:

Guerra Tamayo, Doris Lucía
Restrepo Cossio, Albeiro Alonso
Gómez Maya, Sara Luz
David Caro, Jorge León

Tipo de recurso:

Fecha de publicación:

2013

Institución:

Universidad EAFIT

Repositorio:

Repositorio EAFIT

Idioma:

eng

OAI Identifier:

oai:repository.eafit.edu.co:10784/5008

Acceso en línea:

http://hdl.handle.net/10784/5008

Palabra clave:

ISOMERÍA
ENLACES DE HIDRÓGENO
ASOCIACIÓN MOLECULAR
METIONINA
ALGORITMOS GENÉTICOS
INTERACCIONES DÉBILES
MOLÉCULAS
Isomerism
Hydrogen bonding
Molecular association
Methionine
Genetic algorithms
Weak interactions
Molecules
Metanotiol
Optimización estocástica

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