PEDRO MANUEL
VIRUELA MARTIN
CATEDRÁTICO/A DE UNIVERSIDAD
Avelino
Corma Canós
Publicaciones en las que colabora con Avelino Corma Canós (24)
2006
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Predicting the activity of single isolated Lewis acid sites in solid catalysts
Chemistry - A European Journal, Vol. 12, Núm. 27, pp. 7067-7077
2005
2004
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Reaction Intermediates in Acid Catalysis by Zeolites: Prediction of the Relative Tendency to Form Alkoxides or Carbocations as a Function of Hydrocarbon Nature and Active Site Structure
Journal of the American Chemical Society, Vol. 126, Núm. 10, pp. 3300-3309
2001
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Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: Influence of method, model size, and structural constraints
Chemistry - A European Journal, Vol. 7, Núm. 6, pp. 1295-1303
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Influence of the local geometry of zeolite active sites and olefin size on the stability of alkoxide intermediates
Journal of Physical Chemistry B, Vol. 105, Núm. 45, pp. 11169-11177
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The skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite
Physical Chemistry Chemical Physics, Vol. 3, Núm. 15, pp. 3235-3239
2000
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Ab initio and density-functional theory study of zeolite-catalyzed hydrocarbon reactions: Hydride transfer, alkylation and disproportionation
Physical Chemistry Chemical Physics, Vol. 2, Núm. 14, pp. 3327-3333
1999
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Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host-guest interactions?
Physical Chemistry Chemical Physics, Vol. 1, Núm. 4, pp. 537-543
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Theoretical study of bimolecular reactions between carbenium ions and paraffins: The proposal of a common intermediate for hydride transfer, disproportionation, dehydrogenation, and alkylation
Journal of Physical Chemistry B, Vol. 103, Núm. 37, pp. 7809-7821
1998
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A theoretical study of the mechanism of the hydride transfer reaction between alkanes and alkenes catalyzed by an acidic zeolite
Journal of Physical Chemistry A, Vol. 102, Núm. 48, pp. 9863-9868
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Structural incorporation of nitrogen into zeolites, and alpos: Ab initio molecular orbital calculations on stability and basicity
Journal of Molecular Catalysis A: Chemical, Vol. 133, Núm. 3, pp. 241-250
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Theoretical study of the mechanism of zeolite-catalyzed isomerization reactions of linear butenes
Journal of Physical Chemistry A, Vol. 102, Núm. 6, pp. 982-989
1997
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Activation of molecules in confined spaces: An approach to zeolite-guest supramolecular systems
Journal of Physical Chemistry B, Vol. 101, Núm. 23, pp. 4575-4582
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Quantum chemistry calculations on the effect of electron confinement upon the frontier molecular orbitals of ethylene and benzene in sodalite. Implications on reactivity
Chemical Physics Letters, Vol. 264, Núm. 6, pp. 565-572
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Theoretical study on the mechanism of the hydride transfer reaction between alkanes and alkylcarbenium ions
Journal of Physical Chemistry B, Vol. 101, Núm. 48, pp. 10069-10074
1996
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A theoretical study on the mechanism of the superacid-catalyzed unimolecular isomerization of n-alkanes and n-alkenes. Comparison between ab initio and density functional results
Journal of Physical Chemistry, Vol. 100, Núm. 41, pp. 16514-16521
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Theoretical study of the mechanism of branching rearrangement of carbenium ions
Applied Catalysis A: General, Vol. 146, Núm. 1, pp. 207-223
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Theoretical study on the mechanism of the superacid-catalyzed unimolecular isomerization of n-butane and 1-butene
Journal of Physical Chemistry, Vol. 100, Núm. 2, pp. 633-637
1995
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A quantum-chemical study of para/ortho-toluene alkylation by adsorbed methoxy species on zeolites
Journal of Molecular Catalysis. A, Chemical, Vol. 100, Núm. 1-3, pp. 75-85
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Formation of surface methoxy groups on H-zeolites from methanol. A quantum chemical study
Journal of physical chemistry, Vol. 99, Núm. 35, pp. 13224-13231