Facultad de Química
Zentrum
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Instituto de Química Avanzada de Cataluña
Barcelona, EspañaPublikationen in Zusammenarbeit mit Forschern von Instituto de Química Avanzada de Cataluña (25)
2024
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Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3144-3153
2020
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Stepwise mechanism for the bromination of arenes by a hypervalent iodine reagent
Journal of Organic Chemistry, Vol. 85, Núm. 4, pp. 2142-2150
2017
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Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties
Journal of Physical Chemistry C, Vol. 121, Núm. 35, pp. 19348-19357
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Relevance of the DFT method to study expanded porphyrins with different topologies
Journal of Computational Chemistry, Vol. 38, Núm. 32, pp. 2819-2828
2014
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Effect of the meso-substituent in the hückel-to-möbius topological switches
Journal of Organic Chemistry, Vol. 79, Núm. 11, pp. 5036-5046
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Experimental techniques used for the characterization of soft nanoparticles
RSC Nanoscience and Nanotechnology, Vol. 2014-January, Núm. 34, pp. 19-108
2012
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Effects of a single water molecule on the OH + H 2O 2 reaction
Journal of Physical Chemistry A, Vol. 116, Núm. 24, pp. 5821-5829
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Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch
Journal of Chemical Physics, Vol. 137, Núm. 18
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Is the HO 4 - anion a key species in the aqueous-phase decomposition of ozone?
Chemistry - A European Journal, Vol. 18, Núm. 42, pp. 13435-13445
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On the reliability of the maximum hardness and minimum polarizability principles in nontotally symmetric vibrations
AIP Conference Proceedings
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Sulfuric acid as autocatalyst in the formation of sulfuric acid
Journal of the American Chemical Society, Vol. 134, Núm. 51, pp. 20632-20644
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The applicability of the HSAB principle
AIP Conference Proceedings
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Theoretical study of the switching between Hückel and Möbius topologies for expanded porphyrins
Journal of Physical Chemistry C, Vol. 116, Núm. 45, pp. 24358-24366
2011
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A new approach to local hardness
Physical Chemistry Chemical Physics, Vol. 13, Núm. 33, pp. 15003-15015
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Anharmonicity and the Eigen-Zundel dilemma in the IR spectrum of the protonated 21 water cluster
Journal of Chemical Theory and Computation, Vol. 7, Núm. 2, pp. 467-472
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Effects of the substituents on the reactivity of carbonyl oxides. A theoretical study on the reaction of substituted carbonyl oxides with water
Physical Chemistry Chemical Physics, Vol. 13, Núm. 28, pp. 13034-13045
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Evaluation of the nonlinear optical properties for annulenes with Hückel and Möbius topologies
Journal of Chemical Theory and Computation, Vol. 7, Núm. 12, pp. 3935-3943
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Protonation of water clusters induced by hydroperoxyl radical surface adsorption
Chemistry - A European Journal, Vol. 17, Núm. 18, pp. 5076-5085
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The reaction between HO and (H2O)n (n = 1,3) clusters: Reaction mechanisms and tunneling effects
Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 579-592
2010
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Control of metabolism and signaling of simple bioactive sphingolipids: Implications in disease
Progress in Lipid Research, Vol. 49, Núm. 4, pp. 316-334