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Results: 166

Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán
How the site of ionisation influences side-chain fragmentation in histidine radical cation
Chemical Physics Letters, 2008, 451, 276-281
DOI: 10.1016/j.cplett.2007.11.098
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertran
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain
Theor Chem Account, 2007, 118, 589-595
DOI: 10.1007/s00214-007-0342-2
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms

M Noguera, L Blancafort, M Sodupe, J Bertran
Canonical Watson–Crick base pair interactions in π → π* type triplet states
Molecular Physics, 2006, 104, 925-931
DOI: 10.1080/00268970500418349
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
Journal of Molecular Structure: THEOCHEM, 2005, 727, 191-197
DOI: 10.1016/j.theochem.2005.02.053
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

Sílvia Simon, Mariona Sodupe, Joan Bertran
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
Theor Chem Acc, 2004, 111, 217-222
DOI: 10.1007/s00214-003-0523-6
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms

JosepMaria Anglada, Emili Besalú, JosepMaria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane
J. Comput. Chem., 1999, 20, 1130-1137
Ab initio theory, Computational chemistry, Reaction mechanisms

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