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Publications
Results: 10
Gerard Pareras, Dariusz Wojciech Szczepanik, Miquel Duran, Miquel Solà, Silvia Simon
Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with twoo -hydroxyaldehyde groups. The importance of topology
J. Org. Chem., 2019, 23, 15538-15548
DOI: 10.1021/acs.joc.9b02526Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization
Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066Keywords: Aromaticity, Chemical bonding, Density Functional Theory
David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2 X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
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.2007.11.098Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms
Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe
Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations
J. Chem. Theory Comput., 2007, 3, 2210-2220
DOI: 10.1021/ct700055pKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
David Hugas, Sílvia Simon, Miquel Duran
Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes
J. Phys. Chem. A, 2007, 111, 4506-4512
DOI: 10.1021/jp070080uKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
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.2005.02.053Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms
David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
Silvia Simon, Mariona Sodupe, Juan Bertran
Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase
J. Phys. Chem. A, 2002, 106, 5697-5702
10.1021/jp020011Keywords: Chemical bonding, Computational chemistry, Density Functional Theory
Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188Keywords: Ab initio theory, Chemical bonding, Density Functional Theory