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2017

Exploring the origins of selectivity in soluble epoxide hydrolase fromBacillus megaterium

Authors: Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna

Organic & Biomolecular Chemistry, 2017, 15, 41, 8827-8835

DOI: 10.1039/c7ob01847a

Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2

Authors: Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browne, Anna Company

Chem. Commun., 2017, 53, 86, 11782-11785

DOI: 10.1039/c7cc05904c

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

2014

Dynamics of the NbCl5‐Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co‐Catalysts

Authors: Valerio D'Elia, Amylia A. Ghani, Antoine Monassier, Julien Sofack‐Kreutzer, Jeremie D. A. Pelletier, Markus Drees, Sai V. C. Vummaleti, Albert Poater, Luigi Cavallo, Mirza Cokoja, Jean‐Marie Basset, Fritz. E. Kühn

Chemistry – A European Journal, 2014, 20, 37, 11870-11882

DOI: 10.1002/chem.201400324

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

2008

How the site of ionisation influences side-chain fragmentation in histidine radical cation

Authors: Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán

Chemical Physics Letters, 2008, 451, 4-6, 276-281

DOI: 10.1016/j.cplett.2007.11.098

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

2007

Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain

Authors: Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertran

Theoretical Chemistry Accounts, 2007, 118, 3, 589-595

DOI: 10.1007/s00214-007-0342-2

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms

2006

Canonical Watson–Crick base pair interactions in π → π* type triplet states

Authors: M Noguera, L Blancafort, M Sodupe, J Bertran

Molecular Physics, 2006, 104, 5-7, 925-931

DOI: 10.1080/00268970500418349

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

2005

Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

Authors: Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán

Journal of Molecular Structure: THEOCHEM, 2005, 727, 1-3, 191-197

DOI: 10.1016/j.theochem.2005.02.053

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

2004

Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis

Authors: Sílvia Simon, Mariona Sodupe, Joan Bertran

Theoretical Chemistry Accounts, 2004, 111, 2-6, 217-222

DOI: 10.1007/s00214-003-0523-6

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms

1999

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane

Authors: Josep Maria Anglada, Emili Besal�, Josep Maria Bofill, Ramon Crehuet

Journal of Computational Chemistry, 1999, 20, 11, 1130-1137

DOI: 10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3

Keywords: Ab initio theory, Computational chemistry, Reaction mechanisms

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