Publications

PUBLICATIONS

2016      2015        2014        2013        2012        2011         2010           2009          2008         2007         2006         2005         2004         2003       2002

2016

  • J. Navarro-Ruiz, P. Ugliengo, M. Sodupe, A. Rimola. Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations. Chemical Communications, 2016, 52, 6873 - 6876.
  • O. Matarín, A. Rimola. Influence of Defects in Boron Nitride Nanotubes in the Adsorption of Molecules. Insights from B3LYP-D2* Periodic Simulations. Crystals, 2016, 6, 63.
  • J. Enrique-Romero, A. Rimola, C. Ceccarelli, N. Balucani. The (impossible?) formation of acetaldehyde on the grain surfaces: insights from quantum chemical calculations. Monthly Notices of the Royal Astronomical Society Letters, 2016, 451, L6 - L10.
  • F. Peccati, M. Wisniewska, X. Solans-Monfort, M. Sodupe. Computational Study on Donor-Acceptor Optical Markers for Alzheimer’s Disease: A Game of Charge Transfer and Electron Delocalization. Phys. Chem. Chem. Phys. 2016, Ahead of Print.
  • A. Mirats, J. Alí-Torres, L. Rodríguez-Santiago, M. Sodupe. Stability of transient Cu+Abeta(1-16) species and influence of coordination and peptide configuration on superoxide formation. Theor. Chem. Acc., 2016, 135:75.

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2015

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2014 

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2013

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2012

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2011

  • J. Ali-Torres, J.-D. Marechal, L. Rodriguez-Santiago, and M. Sodupe, Three Dimensional Models of Cu2+-Abeta(1-16) Complexes from Computational Approaches. J. Am. Chem. Soc., 2011 133(38): p. 15008-15014.
  • C. Rodriguez-Rodriguez, A. Rimola, J. Ali-Torres, M. Sodupe, and P. Gonzalez-Duarte, In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases. J. Comput.-Aided Mol. Des., 2011 25(1): p. 21-30.
  • R. Rios-Font, J. Bertran, M. Sodupe, and L. Rodriguez-Santiago, On the mechanism of the N-glycosidic bond hydrolysis of 2'-deoxyguanosine: insights from first principles calculations. Theor. Chem. Acc., 2011. 128(4-6): p. 619-626.
  • J. Alí-Torres, L. Rodríguez-Santiago, M. Sodupe, and A. Rauk, Structure and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer's Disease: An ab initio Study. J. Phys. Chem. A., 2011. 115 (45), 12523-12530.
  • A. Rimola, Y. Sakhno, L. Bertinetti, M. Lelli, G. Martra, P. Ugliengo, Toward a Surface Science Model for Biology: Glycine Adsorption on Nanohydroxyapatite with Well-Defined Surfaces. J. Phys. Chem. Lett., 2011. 2(12): p. 1390-1394.
  • F. Nunez-Zarur, X. Solans-Monfort, L. Rodriguez-Santiago, R. Pleixats, and M. Sodupe, Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs-Hoveyda Catalyst: A DFT Study. Chem.--Eur. J., 2011. 17(27): p. 7506-7520, S7506/1-S7506/82.
  • M. Sodupe, A. Rimola, P. Ugliengo, Adsorción y polimerización de aminoácidos en superficies de minerales. Simulaciones computacionales de procesos prebióticos. An. Quím., 2011. 107(2): p. 137-143.
  • X. Solans-Monfort, J.L.G. Fierro, L. Hermosilla, C. Sieiro, M. Sodupe, and R. Mas-Balleste, O-O Bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: Different mechanisms to form the same Ni(III) product? Dalton Trans., 2011. 40(26): p. 6868-6876.
  • F. Musso, P. Ugliengo, and M. Sodupe, Do H-Bond Features of Silica Surfaces Affect the H2O and NH3 Adsorption? Insights from Periodic B3LYP Calculations. J. Phys. Chem. A, 2011. 115(41): p. 11221-11228.
  • B. Mueller, W.-Z. Shen, M.P.J. Sanz, F.M. Alberti, d.W.T. van, M. Noguera, L. Rodriguez-Santiago, M. Sodupe, and B. Lippert, PtII Coordination to N1 of 9-Methylguanine: Why it Facilitates Binding of Additional Metal Ions to the Purine Ring. Chem.--Eur. J., 2011. 17(36): p.9970-9983.
  • E. Goure, P. Avenier, X. Solans-Monfort, L. Veyre, A. Baudouin, Y. Kaya, M. Taoufik, J.-M. Basset, O. Eisenstein, and E.A. Quadrelli, Heterolytic cleavage of ammonia N-H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistance. New J. Chem., 2011. 35(5): p. 1011-1019.
  •  P. Ugliengo, A. Rimola, M. Sodupe, In silico study of the interstellar prebiotic formation and delivery of glycine. Rend. Lincei-Sci. Fis., 2011. 22(2): p. 137-144.
  • J. Ali-Torres, L. Rodriguez-Santiago, and M. Sodupe, Computational calculations of pKa values of imidazole in Cu(II) complexes of biological relevance. Phys. Chem. Chem. Phys., 2011. 13(17): p. 7852-7861.
  • A. Rimola, J. Alí-Torres,  C. Rodríguez-Rodríguez, J. Poater, E. Matito, M. Solà, and M. Sodupe, Ab initio Design of Chelating Ligands Relevant to Alzheimer's disease. Influence of Metalloaromaticity. J. Phys. Chem A, 2011. 115(45): p. 12659–12666.

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2010

  • X. Solans-Monfort, M. Sodupe, and J. Eckert, Origin of the Enhanced Interaction of Molecular Hydrogen with Extraframework Cu+ and FeO+ Cations in Zeolite Hosts. A Periodic DFT Study. J. Phys. Chem. C, 2010. 114(32): p. 13926-13934.
  • X. Solans-Monfort, R. Pleixats, and M. Sodupe, DFT mechanistic study on diene metathesis catalyzed by Ru-based Grubbs-Hoveyda-type carbenes: the key role of pi-electron density delocalization in the Hoveyda ligand. Chem.--Eur. J., 2010. 16(24): p. 7331-7343.
  •  X. Solans-Monfort, C. Coperet, and O. Eisenstein, Shutting Down Secondary Reaction Pathways: The Essential Role of the Pyrrolyl Ligand in Improving Silica Supported d0-ML4 Alkene Metathesis Catalysts from DFT Calculations. J. Am. Chem. Soc., 2010. 132(22): p. 7750-7757.
  • C. Rodriguez-Rodriguez, A. Rimola, L. Rodriguez-Santiago, P. Ugliengo, A. Alvarez-Larena, H. Gutierrez-de-Teran, M. Sodupe, and P. Gonzalez-Duarte, Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level. Chem. Commun., 2010. 46(7): p. 1156-1158.
  • R. Rios-Font, M. Sodupe, L. Rodriguez-Santiago, and P.R. Taylor, The Role of Exact Exchange in the Description of Cu2+-(H2O)n (n = 1-6) Complexes by Means of DFT Methods. J. Phys. Chem. A, 2010. 114(40): p. 10857-10863.
  • A. Rimola, M. Sodupe, and P. Ugliengo, Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach. Phys. Chem. Chem. Phys., 2010. 12(20): p. 5285-5294.
  • Y. Perez-Badell, X. Solans-Monfort, M. Sodupe, and L.A. Montero, A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap. Phys. Chem. Chem. Phys., 2010. 12(2): p. 442-452.
  • F. Musso, P. Ugliengo, X. Solans-Monfort, and M. Sodupe, Periodic DFT Study of Radical Species on Crystalline Silica Surfaces. J. Phys. Chem. C, 2010. 114(39): p. 16430-16438.
  • P. Mignon, P. Ugliengo, M. Sodupe, and E.R. Hernandez, Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution. Phys. Chem. Chem. Phys., 2010. 12(3): p. 688-697.
  • J. R. Cucarull-Gonzalez, J. Hernando, R. Alibes, M. Figueredo, J. Font, L. Rodriguez-Santiago, and M. Sodupe, [2 + 2] Photocycloaddition of 2(5H)-Furanone to Unsaturated Compounds. Insights from First Principles Calculations and Transient-Absorption Measurements. J. Org. Chem., 2010. 75(13): p. 4392-4401.

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2009

  • C. Rodriguez-Rodriguez, C., d.G.N. Sanchez, A. Rimola, A. Alvarez-Larena, V. Lloveras, J. Vidal-Gancedo, S. Ventura, J. Vendrell, M. Sodupe, and P. Gonzalez-Duarte, Design, Selection, and Characterization of Thioflavin-Based Intercalation Compounds with Metal Chelating Properties for Application in Alzheimer's Disease. J. Am. Chem. Soc., 2009. 131(4): p. 1436-1451.
  • A. Rimola, P. Ugliengo, and M. Sodupe, Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: the role of mineral surfaces and implications for the origin of life. Int. J. Mol. Sci., 2009. 10(3): p. 746-760.
  • A. Rimola, M. Sodupe, and P. Ugliengo, Affinity Scale for the Interaction of Amino Acids with Silica Surfaces. J. Phys. Chem. C, 2009. 113(14): p. 5741-5750.
  • M. Noguera, R. Rios-Font, L. Rodriguez-Santiago, X. Solans-Monfort, A. Oliva, J. Bertran, and M. Sodupe, Influence of pi-stacking on the N7 and O6 proton affinity of guanine. Theor. Chem. Acc., 2009. 123(1-2): p. 105-111.
  • F. Musso, M. Sodupe, M. Corno, and P. Ugliengo, H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study. J. Phys. Chem. C, 2009. 113(41): p. 17876-17884.25.  
  • P. Mignon, P. Ugliengo, and M. Sodupe, Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite. J. Phys. Chem. C, 2009. 113(31): p. 13741-13749.
  • M. Guell, J.M. Luis, L. Rodriguez-Santiago, M. Sodupe, and M. Sola, Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange. J. Phys. Chem. A, 2009. 113(7): p. 1308-1317.
  • A. Gil, M. Sodupe, and J. Bertran, Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations. J. Comput. Chem., 2009. 30(12): p. 1771-1784
  • E. Constantino, A. Rimola, M. Sodupe, and L. Rodriguez-Santiago, Coordination of (Glycyl)nglycine (n = 1-3) to Co+ and Co2+. J. Phys. Chem. A, 2009. 113(31): p. 8883-8892
  • R. Berthoud, N. Rendon, F. Blanc, X. Solans-Monfort, C. Coperet, and O. Eisenstein, Metal fragment isomerization upon grafting a d2 ML4 perhydrocarbyl Os complex on a silica surface: Origin and consequence. Dalton Trans., 2009(30): p. 5879-5886
  • P. Avenier, X. Solans-Monfort, L. Veyre, F. Renili, J.-M. Basset, O. Eisenstein, M. Taoufik, and E.A. Quadrelli, H/D Exchange on Silica-Grafted Tantalum(V) Imido Amido [(≡SiO)2Ta(V)(NH)(NH2)] Synthesized from Either Ammonia or Dinitrogen: IR and DFT Evidence for Heterolytic Splitting of D2. Top. Catal., 2009. 52(11): p. 1482-1491.

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2008

  • P. Ugliengo, M. Sodupe, F. Musso, I.J. Bush, R. Orlando, and R. Dovesi, Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations. Adv. Mater. (Weinheim, Ger.), 2008. 20(23): p. 4579-4583.
  • A. Rimola, E. Constantino, L. Rodriguez-Santiago, and M. Sodupe, Binding Properties of Cu+/2+-(glycyl)nglycine Complexes (n = 1-3). J. Phys. Chem. A, 2008. 112(15): p. 3444-3453.
  • M. Noguera, J. Bertran, and M. Sodupe, Cu2+/+ cation coordination to adenine-thymine base pair. Effects on intermolecular proton-transfer processes. J. Phys. Chem. B, 2008. 112(15): p. 4817-4825.
  • A. -M. Leduc, A. Salameh, D. Soulivong, M. Chabanas, J.-M. Basset, C. Coperet, X. Solans-Monfort, E. Clot, O. Eisenstein, V.P.W. Boehm, and M. Roeper, β-H Transfer from the metallacyclobutane: a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst. J. Am. Chem. Soc., 2008. 130(19): p. 6288-6297.
  • A. Gil, S. Simon, M. Sodupe, and J. Bertran, How the site of ionization influences side-chain fragmentation in histidine radical cation. Chem. Phys. Lett., 2008. 451(4-6): p. 276-281.
  • E. Constantino, E., J. Tortajada, M. Sodupe, and L. Rodriguez-Santiago, Coordination Properties of Lysine Interacting with Co(I) and Co(II). A Theoretical and Mass Spectrometry Study. J. Phys. Chem. A, 2008. 112(48): p. 12385-12392.
  • F. Blanc, J.-M. Basset, C. Coperet, A. Sinha, Z.J. Tonzetich, R.R. Schrock, X. Solans-Monfort, E. Clot, O. Eisenstein, A. Lesage, and L. Emsley, Dynamics of Silica-Supported Catalysts Determined by Combining Solid-State NMR Spectroscopy and DFT Calculations. J. Am. Chem. Soc., 2008. 130(18): p. 5886-5900.

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2007

  • R. Rios-Font, R., L. Rodriguez-Santiago, J. Bertran, and M. Sodupe, Influence of N7 Protonation on the Mechanism of the N-Glycosidic Bond Hydrolysis in 2'-Deoxyguanosine. A Theoretical Study. J. Phys. Chem. B, 2007. 111(21): p. 6071-6077.
  • A. Rimola, M. Sodupe, and P. Ugliengo, Aluminosilicate Surfaces as Promoters for Peptide Bond Formation: An Assessment of Bernal's Hypothesis by ab Initio Methods. J. Am. Chem. Soc., 2007. 129(26): p. 8333-8344.
  • A. Rimola, L. Rodriguez-Santiago, P. Ugliengo, and M. Sodupe, Is the Peptide Bond Formation Activated by Cu2+ Interactions? Insights from Density Functional Calculations. J. Phys. Chem. B, 2007. 111(20): p. 5740-5747.
  • M. Noguera, M. Sodupe, and J. Bertran, Effects of protonation on proton transfer processes in Watson-Crick adenine-thymine base pair. Theor. Chem. Acc., 2007. 118(1): p. 113-121.
  • M. Noguera, V. Branchadell, E. Constantino, R. Rios-Font, M. Sodupe, and L. Rodriguez-Santiago, On the bonding of first-row transition metal cations to guanine and adenine nucleobases. J. Phys. Chem. A, 2007. 111(39): p. 9823-9829.
  • A. Gil, S. Simon, M. Sodupe, and J. Bertran, Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain. Theor. Chem. Acc., 2007. 118(3): p. 589-595.
  • A. Gil, S. Simon, L. Rodriguez-Santiago, J. Bertran, and M. Sodupe, Influence of the Side Chain on the Structure and Fragmentation of Amino Acid Radical Cations. J. Chem. Theory Comput., 2007. 3(6): p. 2210-2220.
  • P. Avenier, M. Taoufik, A. Lesage, X. Solans-Monfort, A. Baudouin, M.A. de, L. Veyre, J.M. Basset, O. Eisenstein, L. Emsley, and E.A. Quadrelli, Dinitrogen dissociation on an isolated surface tantalum atom. Science (Washington, DC, U. S.), 2007. 317(5841): p. 1056-1060. Up

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2006

  • M. Tristany, J. Courmarcel, P. Dieudonne, M. Moreno-Manas, R. Pleixats, A. Rimola, M. Sodupe, and S. Villarroya, Palladium Nanoparticles Entrapped in Heavily Fluorinated Compounds. Chem. Mater., 2006. 18(3): p. 716-722.
  • R. Rios-Font, R., J. Bertran, L. Rodriguez-Santiago, and M. Sodupe, Effects of Ionization, Metal Cationization and Protonation on 2'-Deoxyguanosine: Changes on Sugar Puckering and Stability of the N-Glycosidic Bond. J. Phys. Chem. B, 2006. 110(11): p. 5767-5772.
  • A. Rimola, S. Tosoni, M. Sodupe, and P. Ugliengo, Does silica surface catalyse peptide bond formation? New insights from first-principles calculations. ChemPhysChem, 2006. 7(1): p. 157-163.
  • A. Rimola, M. Sodupe, S. Tosoni, B. Civalleri, and P. Ugliengo, Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation. Langmuir, 2006. 22(15): p. 6593-6604.
  • A. Rimola, M. Sodupe, J. Tortajada, and L. Rodriguez-Santiago, Gas phase reactivity of Cu+-aromatic amino acids. Int. J. Mass Spectrom., 2006. 257(1-3): p. 60-69.
  • A. Rimola, M. Sodupe, J. Ros, and J. Pons, A theoretical study on PdII complexes containing hemilabile pyrazole-derived ligands. Eur. J. Inorg. Chem., 2006(2): p. 447-454.
  • A. Rimola, L. Rodriguez-Santiago, and M. Sodupe, Cation-pi Interactions and Oxidative Effects on Cu+ and Cu2+ Binding to Phe, Tyr, Trp, and His Amino Acids in the Gas Phase. Insights from First-Principles Calculations. J. Phys. Chem. B, 2006. 110(47): p. 24189-24199.
  • M. Noguera, L. Blancafort, M. Sodupe, and J. Bertran, Canonical Watson-Crick Base Pair Interactions in Ï€ → Ï€* Type Triplet States. Mol. Phys., 2006. 104(5-7): p. 925-931.
  • A. Gil, J. Bertran, and M. Sodupe, Effects of ionization on N-glycylglycine peptide: Influence of intramolecular hydrogen bonds. J. Chem. Phys., 2006. 124(15): p. 154306/1-154306/10.

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2005

  • X. Solans-Monfort,  M. Sodupe, O. Mo, M. Yanez, and J. Elguero, Hydrogen Bond vs Proton Transfer in HZSM5 Zeolite. A Theoretical Study. J. Phys. Chem. B, 2005. 109(41): p. 19301-19308.
  • X. Solans-Monfort,  M. Sodupe, V. Branchadell, J. Sauer, R. Orlando, and P. Ugliengo, Adsorption of NH3 and H2O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations. J. Phys. Chem. B, 2005. 109(8): p. 3539-3545.
  • S. Simon, A. Gil, M. Sodupe, and J. Bertran, Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study. J. Mol. Struct.: THEOCHEM, 2005. 727(1-3): p. 191-197.
  • A. Rimola, S. Tosoni, M. Sodupe, and P. Ugliengo, Peptide bond formation activated by the interplay of Lewis and Bronsted catalysts. Chem. Phys. Lett., 2005. 408(4-6): p. 295-301.
  • J. Poater, M. Sodupe, J. Bertran, and M. Sola, Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+). Mol. Phys., 2005. 103(2-3): p. 163-173.
  • I.  Georgieva, N. Trendafilova, L. Rodriguez-Santiago, and M. Sodupe, Coordination Properties of the Oxime Analogue of Glycine to Cu(II). J. Phys. Chem. A, 2005. 109(25): p. 5668-5676.
  • E. Constantino, L. Rodriguez-Santiago, M. Sodupe, and J. Tortajada, Interaction of Co+ and Co2+ with Glycine. A Theoretical Study. J. Phys. Chem. A, 2005. 109(1): p. 224-230.
  • E. Constantino, A. Rimola, L. Rodriguez-Santiago, and M. Sodupe, Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration. New J. Chem., 2005. 29(12): p. 1585-1593.

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2004

  • J.E. Sponer, M.P.J. Sanz, L. Rodriguez-Santiago, A. Erxleben, M. Krumm, M. Sodupe, J. Sponer, and B. Lippert, Metal-mediated deamination of cytosine: Experiment and DFT calculations. Angew. Chem., Int. Ed., 2004. 43(40): p. 5396-5399.
  • X. Solans-Monfort, X., V. Branchadell, M. Sodupe, C.M. Zicovich-Wilson, E. Gribov, G. Spoto, C. Busco, and P. Ugliengo, Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR. J. Phys. Chem. B, 2004. 108(24): p. 8278-8286.
  • X. Solans-Monfort, X., V. Branchadell, M. Sodupe, M. Sierka, and J. Sauer, Electron hole formation in acidic zeolite catalysts. J. Chem. Phys., 2004. 121(12): p. 6034-6041.
  • S. Simon, S., M. Sodupe, and J. Bertran, Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis. Theor. Chem. Acc., 2004. 111(2-6): p. 217-222.
  • J. Poater, J., M. Sola, A. Rimola, L. Rodriguez-Santiago, and M. Sodupe, Ground and Low-Lying States of Cu2+-H2O. A Difficult Case for Density Functional Methods. J. Phys. Chem. A, 2004. 108(28): p. 6072-6078.
  • M. Noguera, M., M. Sodupe, and J. Bertran, Effects of protonation on proton-transfer processes in guanine-cytosine Watson-Crick base pairs. Theor. Chem. Acc., 2004. 112(4): p. 318-326.
  • M. Noguera, M., J. Bertran, and M. Sodupe, A Quantum Chemical Study of Cu2+ Interacting with Guanine-Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes. J. Phys. Chem. A, 2004. 108(2): p. 333-341.
  • A. Gil, A., M. Sodupe, and J. Bertran, Unusual hydrogen bonds in [AH3-H3O]+ radical cations (A = C, Si, Ge, Sn and Pb) Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H2AOH2]+.bul.-H2 complexes. Chem. Phys. Lett., 2004. 395(1-3): p. 27-32.

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2003

  • L. Blancafort, J. Bertran, and M. Sodupe, Triplet (Ï€,Ï€*) Reactivity of the Guanine-Cytosine DNA Base Pair: Benign Deactivation versus Double Tautomerization via Intermolecular Hydrogen Transfer. J. Am. Chem. Soc., 2004. 126(40): p. 12770-12771.
  • L. Rodriguez-Santiago, M. Noguera, M. Sodupe, J.Y. Salpin, and J. Tortajada, Gas Phase Reactivity of Ni+ with Urea. Mass Spectrometry and Theoretical Studies. J. Phys. Chem. A, 2003. 107(46): p. 9865-9874.
  • A. Lledos, M. Moreno-Manas, M. Sodupe, A. Vallribera, I. Mata, B. Martinez, and E. Molins, Bent and linear forms of the (μ-oxo)bis[trichloroferrate(III)] dianion: an intermolecular effect - structural, electronic and magnetic properties. Eur. J. Inorg. Chem., 2003(23): p. 4187-4194.
  • A. Gil, J. Bertran, and M. Sodupe, Gas Phase Dissociation Energies of Saturated AHn•+ Radical Cations and AHn Neutrals (A = Li-F, Na-Cl): Dehydrogenation, Deprotonation, and Formation of AH•+n-2 - H2 Complexes. J. Am. Chem. Soc., 2003. 125(24): p. 7461-7469.
  • E. Constantino, X. Solans-Monfort, M. Sodupe, and J. Bertran, Basic and acidic bifunctional catalysis: application to the tautomeric equilibrium of formamide. Chem. Phys., 2003. 295(2): p. 151-158.

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2002

  • X: Solans-Monfort, M. Sodupe, and V. Branchadell, Spin-forbidden N2O dissociation in Cu-ZSM-5. Chem. Phys. Lett., 2002. 368(1,2): p. 242-246.
  • X. Solans-Monfort, V. Branchadell, and M. Sodupe, On the NO Decomposition by Cu-ZSM-5 through the ZCu(NO2)(NO) or ZCu(N2O3) Intermediates. J. Phys. Chem. B, 2002. 106(6): p. 1372-1379.
  • X. Solans-Monfort, J. Bertran, V. Branchadell, and M. Sodupe, Keto-Enol Isomerization of Acetaldehyde in HZSM5. A Theoretical Study Using the ONIOM2 Method. J. Phys. Chem. B, 2002. 106(39): p. 10220-10226.
  • S. Simon, M. Sodupe, and J. Bertran, Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase. J. Phys. Chem. A, 2002. 106(23): p. 5697-5702.
  • J. Bertran, M. Noguera, and M. Sodupe, Protonation vs. ionization on intermolecular proton transfer processes in guanine-cytosine Watson-Crick base pair. Afinidad, 2002. 59(500): p. 470-478.

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