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Results: 21

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Małgorzata Domagała, Sílvia Simon, Marcin Palusiak
Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature
Int. J. Mol., 2022, 23, 233
DOI: 10.3390/ijms23010233
OpenAccess: Link
Keywords: Chemical bonding, Electron delocalization

MdBin Yeamin, Josep Duran, Sílvia Simon, Nikolaos V. Tzouras, Steven P. Nolan, Albert Poater
Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles
Mol. Catal., 2022, 518, 112090
DOI: 10.1016/j.mcat.2021.112090
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Sílvia Escayola, Jordi Poater, Miguel Ramos, JesúsAntonio Luque-Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Appl Organomet Chem, 2021, 35, e6362
DOI: 10.1002/aoc.6362
OpenAccess: Link
Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

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.9b02526
OpenAccess: –
Keywords: 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.7b12066
OpenAccess: –
Keywords: 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 (AH₂ X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641
OpenAccess: –
Keywords: 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.2007.11.098
OpenAccess: –
Keywords: 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/ct700055p
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory