L. Guillaumes; S. Simon; C Fonseca Guerra "Cover Picture: The Role of Aromaticity, Hybridation, Electrostoatics and Covalency in Resonance-Assisted Hydrogen Bonds of Adeninbe- Thymine (AT) Base Pair." ChemistryOpen (2015): -.
Pareras, G.; Simon, S.; POater, A.; Solà, M. "Successive Diels-Alder cycloadditions of cyclopentadiene to [10]CPP⊃C60." Journal of Organic Chemistry 87 (2022): 5149-5157. Md Bin 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." Molecular Catalysis 518 (2022): -. A. Cicolella, M. C. D'Alterio, J. Duran, S. Simon, G. Talarico, A. Poater "Combining both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in one System as described by DFT Calculations." Advanced Theory And Simulations (2022): -. A. Shams, S. Sadjadi, J. Duran, S. Simon, A. Poater, N. Bahri-Laleh "Effect of support hydrophobicity of halloysite based catalysts on the PAO hydrofinishing performance." Applied Organometallic Chemistry (2022): -. Małgorzata Domagała; Sílvia Simon; Marcin Palusiak "Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature." International Journal of Molecular Sciences 2022 (2021): 233-. Escayola, S.;Poater, J.; Ramos, M.; Luque-Urrutia, J. A.; Duran, J.; Simon, S.; Solà, M.; Cavallo, L.; Nolan, S. P.; Poater, A. "Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes." Applied Organometallic Chemistry 35 (2021): e6362-. Michele Tomasini; Josep Duran; Sílvia Simon; Luis Miguel Azofra; Albert Poater "Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters." Molecular Catalysis 510 (2021): -. Sajjad Gharajedaghi; Zahra Mohamadnia; Ebrahim Ahmadi; Mohamadreza Marefat; Gerard Pareras; Sílvia Simon; AlbertPoater; Naeimeh Bahri-Laleh "Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene." Molecular Catalysis 509 (2021): 111636-. Pareras, G.; Szczepanik, D. W.; Duran, M.; Solà, M.; Simon. S. "Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups. The importance of topology." Journal of Organic Chemistry 84 (2019): 15538-15548. Pareras, G.; Palusiak, M.; Duran, M.; Solà, M.; Simon, S. "Tuning the strength of the resonance-assisted hydrogen bond in o-hydroxybenzaldehyde by substitution in the aromatic ring." Journal of Physical Chemistry A 122 (2018): 2279-2287. L. Guillaumes; S. Simon; C. Fonseca Guerra "The Role of Aromaticity, Hybridization, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics." ChemistryOpen 4 (2015): 318-327. Josep Antoni Vieta Corcoy, Laia Guillaumes Domènech, Sílvia Simon Rabasseda, Josep Duran Carpintero, Mireia Güell Serra, Eva Santos Garcia, Pere Cornellà Canals, Miquel Solà Puig, Miquel Duran Portas "De l'aula universitària als MOOC. Repte i oportunitat per a la didàctica i divulgació científica." Revista del Congrés Internacional de Docència Universitària i Innovació (CIDUI) (2014): -. Laia Guillaumes; Sílvia Simon "Dealing with Quasi-Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices." Journal of Physical Chemistry A 118 (2014): 9727-9733. Laia Guillaumes; Pedro Salvador; Sílvia Simon "A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds." Journal of Physical Chemistry A 118 (2014): 1142-1149. Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A. "On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. The three state model." Physical Chemistry Chemical Physics 16 (2014): 17154-17162. Pep Anton Vieta; Laia Guillaumes; Mireia Güell; Miquel Duran; Josep Duran; Sílvia Simon "Química recreativa i eines 2.0 per a la didàctica i divulgació de la química." Revista de la Societat Catalana de Química 11 (2012): 7-13. D. Hugas, L. Guillaumes, M. Duran, S. Simon "Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond." Computational and Theoretical Chemistry 998 (2012): 113-119. Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A. "MS-CASPT2 study of hole transfer in guanine-indole complexes using the generalized Mulliken-Hush method: Effective two-state treatment." Journal of Physical Chemistry B 116 (2012): 7815-7820. Butchosa, C.; Simon, S.; Voityuk, A.A. "Conformational dependence of the electronic coupling in guanine-tryptophan complexes: A DFT study." International Journal of Quantum Chemistry 112 (2012): 1838-1843. Butchosa,C.; Simon, S.; Voitiuk, A. "Conformational dependence of electronic coupling for hole transfer between adenine and tryptophan." Computational and Theoretical Chemistry 975 (2011): 38-41. Butchosa,C.; Simon, S.; Voitiuk, A. "Hole transfer between nucleobases and aromatic amino acids. Comparison of PI stacked and T-Sahaped complexes." Organic and Biomolecular Chemistry (2010): -. Hugas, D.; Simon, S.; Duran, M.;Fonseca Guerra, C.; Bickelhaupt, F. M. "Dihydrogen bonding: donor-acceptor bonding (AH•••HX) versus H2 molecule (A-H2-X)." Chemistry-A European Journal 15 (2009): 5814-5822. Escriba, M; Eras, J; Duran, M; Simon, S; Butchosa, C; Villorbina, G; Balcells, M; Canela, R. "From Glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating." Tetrahedron 65 (2009): 10370-10376. Palusiak, M.; Simon, S.; Solà, M. "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity. Part II: The case of 1,3-dihydroxyaryl-2-aldehydes." Journal of Organic Chemistry 74 (2009): 2059-2066. Blancafort, L.; Duran, M.; Poater, J.; Salvador, S.; Simon, S.; Solà, M.; Voityuk, Alexnder.A. "Excess charge delocalization in organic and biological molecules. Some theoretical notions." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 123 (2009): 29-40. Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J. "How the site of ionisation influences side-chain fragmentation in histidine radical cation." Chemical Physics Letters 451 (2008): 276-281. Palusiak, M.; Simon, S.; Solà, M. "The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge ." Chemical Physics 342 (2007): 43-54. Hugas, D.; Simon, S.; Duran, M. "Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes." Journal of Physical Chemistry A 111 (2007): 4506-4512. Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J. "Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 118 (2007): 589-595. Gil, A.; Simon, S.; Rodríguez, L.; Bertrán, J.; Sodupe, M. "Influence of the side chain in the structure and fragmentation of amino acids radical cations." Journal of Chemical Theory and Computation 3 (2007): 2210-. Palusiak, M.; Simon, S.; Solà, M. "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl ketones." Journal of Organic Chemistry 71 (2006): 5241-5248. Simon, S.; Gil, A.; Sodupe, M.; Bertrán, J. "Structure and fragmentation of Glycine, Alanine, Serine and Cysteine radical cations. A theoretical study.." Journal of Molecular Structure-Theochem 727 (2005): 191-197. Hugas, D.; Simon, S.; Duran, M. "MH···HX Dihydrogen Bond with M=Li, Na and X=F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis." Structural Chemistry 16 (2005): 257-263. Simon, S.; Sodupe, M.; Bertran, J. "Water catalyzed isomerization of glycine radial cation. From hydrogen atom transfer to proton transport catalysis." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 111 (2004): 217-222. Hugas, D.; Simon, S.; Duran, M. "Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems." Chemical Physics Letters 386 (2004): 373-376. Poater, J.; Fradera, X.; Solà, M.; Duran, M.; Simon, S. "On the electron-pair nature of the Hydrogen Bond in the framework of the Atoms in Molecules Theory." Chemical Physics Letters 369 (2003): 248-255. Simon, S.; Sodupe, M.; Bertran, J. "Isomerizations versus fragmentations of glycine radical cation in gas phase." Journal of Physical Chemistry A 106 (2002): 5697-5702. Fradera, X.; Poater, J.; Simon, S.; Duran, M.; Solà, M. "Electron pairing analysis from localization and delocalization indices in the framework of the Atoms in Molecules theory." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 108 (2002): 214-224. Simon, S./ Bertran,J./ Sodupe,M. "Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems." Journal of Physical Chemistry A 105 (2001): 4359-4364. Salvador, P.; Simon, S.; Duran, M.; Dannenberg, J.J. "C-H…O H-Bonded complexes. How does basis set superposition error change their potential energy surfaces?." Journal of Chemical Physics 113 (2000): 5666-5674. S. Simon, M. Duran, J.J. Dannenberg "Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset and density functional theory levels." Journal of Physical Chemistry A 103 (1999): 1640-1643. S. Simon, M. Duran "Floating basis functions in ab initio MO calculations: Performance of the DIIS method and computation of vibrational contributions to electric properties." Journal of Molecular Structure-Theochem 455 (1998): 165-173. S. Simon, M. Duran "A QMS analysis of changes in molecular electron density caused by basis set flotation and electric field application." Journal of Chemical Physics 107 (1997): 1529-1535. Dannenberg, J.J.; Simon, S.; Duran, M. "Electrostatic Interactions Based upon Floating Basis Ab Initio Calculations. The Water Pentamer." Journal of Physical Chemistry A 101 (1997): 1549-1554. S. Simon, M. Duran, J.J. Dannenberg "How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen-Bonded Dymers?." Journal of Chemical Physics (1996): 11024-11031. Fradera, X.; Amat, L.; Torrent, M.; Mestres, J.; Constans, P.; Besalú, E.; Martí, J.; Simon, S.; Lobato, M.; Oliva, J.M.; Luis, J.M.; Andrés, J.L.; Solà, M.; Carbó, R.; Duran, M. "Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations." Journal of Molecular Structure-Theochem 371 (1996): 171-183. Simon, S.; Duran, M.; Miró, J. "A floating function, ab initio study of molecular and electrical properties of field-perturbed NaCl and KCl ion-pairs." Scientia gerundensis 21 (1995): 175-183. Duran, M.; Simon, S. "Les funcions flotants en càlculs ab initio." Scientia gerundensis 20 (1994): 95-108.