{"id":297,"date":"2023-02-28T13:59:56","date_gmt":"2023-02-28T11:59:56","guid":{"rendered":"https:\/\/webs.uab.cat\/dmrqb\/publicaciones\/"},"modified":"2026-10-13T11:04:57","modified_gmt":"2026-10-13T09:04:57","slug":"publicaciones","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/molbiomed\/es\/publicaciones\/","title":{"rendered":"Publicaciones"},"content":{"rendered":"\n
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Producci\u00f3n cient\u00edfica del grupo<\/p>\n\n\n\n

Publicaciones de los investigadores principales<\/h2>\n\n\n\n
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335<\/p>\n\n\n\n

Dr. Josep M. Lluch L\u00f3pez<\/strong><\/p>\n\n\n\n

Catedr\u00e1tico em\u00e9rito<\/p>\n<\/div>\n\n\n\n

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169<\/p>\n\n\n\n

Dra. \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Catedr\u00e1tica<\/p>\n<\/div>\n\n\n\n

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136<\/p>\n\n\n\n

Dr. Miquel Moreno Ferrer<\/strong><\/p>\n\n\n\n

Catedr\u00e1tico<\/p>\n<\/div>\n\n\n\n

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393<\/p>\n\n\n\n

Art\u00edculos del grupo<\/strong><\/p>\n\n\n\n

1979\u20132026<\/p>\n<\/div>\n<\/div>\n\n\n<\/div><\/div>\n\n\n\n

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Autor<\/p>\n<\/div>\n\n\n\n

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Lluch<\/a><\/div>\n\n\n\n
Gonz\u00e1lez Lafont<\/a><\/div>\n\n\n\n
Moreno<\/a><\/div>\n\n\n\n
Garcia-Viloca<\/a><\/div>\n\n\n\n
Gelabert<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
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2020s<\/p>\n<\/div>\n\n\n\n

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2026 3 art\u00edculos<\/span><\/h2>\n\n\n\n
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\"Protein<\/figure>\n<\/div>\n\n\n\n
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Protein Science. 2026;35:e70625<\/p>\n\n\n\n

Omega-3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/h5>\n\n\n\n

\u00c1lex P\u00e9rez-S\u00e1nchez, Mireia Garcia-Viloca, \u00c0ngels Gonz\u00e1lez Lafont y Jos\u00e9 M. Lluch<\/p>\n\n\n\n

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J. Am. Chem. Soc. 2026, 148, 18, 19226\u201319237<\/p>\n\n\n\n

Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents<\/h5>\n\n\n\n

Amanda Morales, Alejandro Cruz, \u00c1lex P\u00e9rez-S\u00e1nchez, Danilo D\u2019Avino, Gaia Galassi, Erica Ginevra Milano, Irene Bernareggi, Carla Aren\u00f3s-Bach, Giovanni Grazioso, Ramon Alib\u00e9s, Jordi Hernando, Pau Gorostiza, Antonietta Rossi, Anna Pistocchi, Carlo Matera, F\u00e9lix Busqu\u00e9, \u00c0ngels Gonz\u00e1lez Lafont y Jos\u00e9 M. Lluch<\/p>\n\n\n\n

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Commun Chem 2026<\/p>\n\n\n\n

Exploring the photodynamical landscape of biomimetic lumichrome\u2013ephedrine-class amine complexes across femtosecond to millisecond regimes<\/h3>\n\n\n\n

Subhrakant Jena, Mario de la Hoz Tom\u00e1s, Juan \u00c1ngel Organero, Miquel Moreno Ferrer<\/strong>, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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2025 2 art\u00edculos<\/span><\/h2>\n\n\n\n
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\"RSC<\/figure>\n<\/div>\n\n\n\n
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RSC Adv.<\/em>, 2025, 15<\/strong>, 32284<\/p>\n\n\n\n

Exploring allosteric properties of mammalian ALOX15: octyl (N<\/em>-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N<\/em>-(4-(1H<\/em>-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors<\/h5>\n\n\n\n

Viktor Gavrilyuk, Alejandro Cruz, Vladislav Aksenov, Danila Nurgaliev, Alexander Zhuravlev, Alexey Golovanov, Jos\u00e9 M. Lluch, Hartmut Kuhn, Igor Ivanov y \u00c0ngels Gonz\u00e1lez Lafont<\/p>\n\n\n\n

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\"Protein<\/figure>\n<\/div>\n\n\n\n
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Protein Science 2025;34(1):e70001.<\/p>\n\n\n\n

First-principles simulations of the fluorescence modulation of a COX-2-specific fluorogenic probe upon protein dimerization for cancer discrimination<\/h5>\n\n\n\n

\u00c1lex P\u00e9rez-S\u00e1nchez, Carles Curutchet, \u00c0ngels Gonz\u00e1lez Lafont y Jos\u00e9 M. Lluch<\/p>\n\n\n\n

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\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2024 2 art\u00edculos<\/span><\/h2>\n\n\n\n
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\"American<\/figure>\n<\/div>\n\n\n\n
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Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono-, Bi-, and Triphotonic Absorption Spectroscopies<\/h5>\n\n\n\n

Ricard Gelabert, Miquel Moreno y Jos\u00e9 M. Lluch<\/p>\n\n\n\n

A<\/em>CS Omega 2024, 9, 40, 41968\u201341977<\/p>\n\n\n\n

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ACS Catal. 2024, 14, 2, 637\u2013656<\/p>\n\n\n\n

Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4<\/sub> Catalyzed by Human 5-Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access<\/h5>\n\n\n\n

Alejandro Cruz, \u00c0ngels Gonz\u00e1lez Lafont, Jos\u00e9 Maria Lluch<\/p>\n\n\n\n

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\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2023 5 art\u00edculos<\/span><\/h2>\n\n\n\n
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\"Angewandte<\/figure>\n<\/div>\n\n\n\n
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Angew. Chem. Int. Ed.<\/em> 2023<\/strong><\/p>\n\n\n\n

Three-Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo<\/h5>\n\n\n\n

Rosalba Sortino, Marina Cunquero, Gustavo Castro-Olvera, Ricard Gelabert, Miquel Moreno, Fabio Riefolo, Carlo Matera, No\u00e8lia Fern\u00e0ndez-Castillo, Luca Agnetta, Michael Decker, Jos\u00e9 Maria Lluch, Jordi Hernando, Pablo Loza-Alvarez, Pau Gorostiza<\/p>\n\n\n\n

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\"Molecules\"<\/figure>\n<\/div>\n\n\n\n
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Different Structures\u2014Similar Effect: Do Substituted 5-(4-Methoxyphenyl)-1H<\/em>-indoles and 5-(4-Methoxyphenyl)-1H<\/em>-imidazoles Represent a Common Pharmacophore for Substrate Selective Inhibition of Linoleate Oxygenase Activity of ALOX15?<\/strong><\/h5>\n\n\n\n

Zhuravlev, A.; Cruz, A.; Chen, X.; Aksenov, V.; Golovanov, A.; Lluch J. M.; Kuhn, H.; Gonz\u00e1lez Lafont, \u00c0. Ivanov I.<\/p>\n\n\n\n

Molecules<\/em> 2023<\/strong>, 28, 5418<\/em><\/p>\n\n\n\n

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Int. J. Mol. Sci.<\/em> 2023<\/strong>, 24<\/em>(12), 10046<\/p>\n\n\n\n

Functional Characterization of Mouse and Human Arachidonic Acid Lipoxygenase 15B (ALOX15B) Orthologs and of Their Mutants Exhibiting Humanized and Murinized Reaction Specificities<\/h5>\n\n\n\n

Kakularam, K. R.; Canyelles-Ni\u00f1o, M.; Chen, X.; Lluch J. M.; Gonz\u00e1lez Lafont, \u00c0. Gonz\u00e1lez Lafont; Kuhn, H. <\/p>\n\n\n\n

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Int. J. Mol. Sci.<\/em> 2023<\/strong>, 24<\/em>(7), 6064<\/p>\n\n\n\n

Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX<\/h5>\n\n\n\n

Canyelles-Ni\u00f1o, M.; Gonz\u00e1lez Lafont, \u00c0.; Lluch, J.M.<\/p>\n\n\n\n

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Int. J. Mol. Sci.<\/em> 2023<\/strong>, 24<\/em>(1), 25<\/p>\n\n\n\n

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches<\/h5>\n\n\n\n

Moreno, M.; Lluch, J.M.; Gelabert, R. <\/p>\n\n\n\n

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\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2022 6 art\u00edculos<\/span><\/h2>\n\n\n\n
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Int. J. Mol. Sci.<\/em> 2022<\/strong>, 23<\/em>(15), 8690<\/p>\n\n\n\n

On the Computational Design of Azobenzene-Based Multi-State Photoswitches<\/strong><\/h5>\n\n\n\n

Moreno, M.; Lluch, J.M.; Gelabert, R. <\/p>\n\n\n\n

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On the Computational Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains<\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Garcia-Viloca, M.; Bayascas, J.M.; Lluch, J.M.; Gonz\u00e1lez Lafont, \u00c0.<\/p>\n\n\n\n

ACS Omega<\/em> 2022<\/strong>, 7, 29, 25186\u201325199<\/p>\n\n\n\n

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Int. J. Mol. Sci.<\/em> <\/em>2022<\/strong>, 23(6), 3140<\/p>\n\n\n\n

Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase<\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Canyelles-Ni\u00f1o, M.; Gonz\u00e1lez Lafont, \u00c0.; Lluch, J.M.<\/p>\n\n\n\n

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J. Med. Chem.<\/em> <\/em>2022<\/strong>, 65, 3, 1979\u20131995<\/p>\n\n\n\n

N-Substituted 5-(1H-Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Golovanov, A.; Zhuravlev, A.; Cruz, A.; Aksenov, V.; Shafiullina, R.; Kakularam, K.R.; Lluch, J.M.; Kuhn, H.; Gonz\u00e1lez Lafont, \u00c0; Ivanov, I.<\/p>\n\n\n\n

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Org. Biomol. Chem.<\/p>\n<\/div>\n\n\n\n

Org. Biomol. Chem.<\/em>, 2022<\/strong>, 20, 1260-1274<\/p>\n\n\n\n

The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Cebri\u00e1n-Prats, A; Pinto, A.; Gonz\u00e1lez Lafont, \u00c0.; Fernandes, P.A.; Lluch, J.M.<\/p>\n\n\n\n

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ACS Omega 2022, 7, 25186-25199<\/p>\n\n\n\n

Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Jose Ram\u00f3n Bayascas, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2021 3 art\u00edculos<\/span><\/h2>\n\n\n\n
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Phys. Chem. Chem. Phys.<\/em>, 2021<\/strong> ,23, 13042-13054<\/p>\n\n\n\n

Accounting for the instantaneous disorder in the enzyme\u2013substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Romero-T\u00e9llez, S., Cruz, A., Masgrau, L., Gonz\u00e1lez Lafont, \u00c0. & Lluch, J. M.<\/p>\n\n\n\n

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Int. J. Mol. Sci.<\/em> 2021<\/strong>, 22(6), 3285<\/p>\n\n\n\n

Conformational Heterogeneity and Cooperative Effects of Mammalian ALOX15<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Ivanov, I.; Cruz, A.; Zhuravlev, A.; Di Venere, A.; Nicolai, E.; Stehling, S.; Lluch, J.M. ; Gonz\u00e1lez Lafont, \u00c0.; Kuhn, H.<\/p>\n\n\n\n

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J. Mater. Chem. C 2021, 9, 6418-6435<\/p>\n\n\n\n

Deciphering the behavior of a new MOF and its composites under light at ensemble and single crystal levels: relevance to its photonic applications<\/h3>\n\n\n\n

Eduardo Gomez, Daisuke Yasumiya, Norimitsu Tohnai, Miquel Moreno<\/strong>, Boiko Cohen, Ichiro Hisaki, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2020 7 art\u00edculos<\/span><\/h2>\n\n\n\n
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Phys. Chem. Chem. Phys.<\/em>, 2020<\/strong>, 22, 27385-27393<\/p>\n\n\n\n

A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)\/MM calculations for an enzyme reaction<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/h5>\n\n\n\n

Soler, J., Gonz\u00e1lez Lafont, \u00c0. & Lluch Lopez, J. M.<\/p>\n\n\n\n

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J. Phys. Chem. B 2020, 124, 11406-11418<\/p>\n\n\n\n

Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(S),15(S)-DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase-1<\/h3>\n\n\n\n

Alejandro Cruz, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. C 2020, 124, 6938-6951<\/p>\n\n\n\n

Shape-Persistent Phenylene-Ethynylene Macrocycles Spectroscopy and Dynamics: From Molecules to the Hydrogen-Bonded Organic Framework Material<\/h3>\n\n\n\n

Eduardo Gomez, Maria Rosaria di Nunzio, Miquel Moreno<\/strong>, Ichiro Hisaki, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ACS Catal. 2020, 10, 138-153<\/p>\n\n\n\n

Understanding the Molecular Details of the Mechanism That Governs the Oxidation of Arachidonic Acid Catalyzed by Aspirin-Acetylated Cyclooxygenase-2<\/h3>\n\n\n\n

Anna Cebri\u00e1n-Prats, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2020, 1865, 158680<\/p>\n\n\n\n

A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties<\/h3>\n\n\n\n

Alejandro Cruz, Almerinda Di Venere, Giampiero Mei, Alexander Zhuravlev, Alexey Golovanov, Sabine Stehling, Dagmar Heydeck, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Hartmut Kuhn, Igor Ivanov<\/p>\n\n\n\n

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RSC Adv. 2020, 10, 986-997<\/p>\n\n\n\n

Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM\/MM study<\/h3>\n\n\n\n

Adri\u00e1n Su\u00f1er-Rubio, Anna Cebri\u00e1n-Prats, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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UABDivulga 2020<\/p>\n\n\n\n

Role of Gln596 residue in the functioning of ALOX15, an enzyme crucial for health.<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2019 10 art\u00edculos<\/span><\/h2>\n\n\n\n
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ACS Chem. Biol. 2019, 14, 2768-2782<\/p>\n\n\n\n

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5<\/h3>\n\n\n\n

Igor Ivanov, Alexey B. Golovanov, Cristi\u00e1n Ferretti, Miquel Canyelles-Ni\u00f1o, Dagmar Heydeck, Sabine Stehling, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Hartmut K\u00fchn<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Nat Commun 2019, 10, 2222<\/p>\n\n\n\n

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site<\/h3>\n\n\n\n

Victor A. Streltsov, Sukanya Luang, Alys Peisley, Joseph N. Varghese, James R. Ketudat Cairns, Sebastien Fort, Marcel Hijnen, Igor Tvaro\u0161ka, Ana Ard\u00e1, Jes\u00fas Jim\u00e9nez-Barbero, Mercedes Alfonso-Prieto, Carme Rovira, Fernanda Mendoza, Laura Tiessler-Sala, Jos\u00e9-Emilio S\u00e1nchez-Aparicio, Jaime Rodr\u00edguez-Guerra, Jos\u00e9 M. Lluch<\/strong>, Jean-Didier Mar\u00e9chal, Laura Masgrau, Maria Hrmova<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Lett. 2019, 21, 3780-3784<\/p>\n\n\n\n

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes<\/h3>\n\n\n\n

Gisela Cabr\u00e9, Aida Garrido-Charles, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Widukind Moormann, Daniel Langbehn, David Egea, Jos\u00e9 M. Lluch<\/strong>, Rainer Herges, Ramon Alib\u00e9s, F\u00e9lix Busqu\u00e9, Pau Gorostiza, Jordi Hernando<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Front. Chem. 2019, 7, 200<\/p>\n\n\n\n

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus \u03b2-Glycosidase. A Combined MD and QM\/MM Study<\/h3>\n\n\n\n

Sonia Romero-T\u00e9llez, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Nat Commun 2019, 10, 907<\/p>\n\n\n\n

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation<\/h3>\n\n\n\n

Gisela Cabr\u00e9, Aida Garrido-Charles, Miquel Moreno<\/strong>, Miquel Bosch, Montserrat Porta-de-la-Riva, Michael Krieg, Marta Gasc\u00f3n-Moya, N\u00faria Camarero, Ricard Gelabert<\/strong>, Jos\u00e9 M. Lluch<\/strong>, F\u00e9lix Busqu\u00e9, Jordi Hernando, Pau Gorostiza, Ramon Alib\u00e9s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ACS Omega 2019, 4, 2063-2074<\/p>\n\n\n\n

Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase-2<\/h3>\n\n\n\n

Anna Cebria\u0301n-Prats, A\u0300ngels Gonza\u0301lez-Lafont, Jose\u0301 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2019, 21, 16075-16082<\/p>\n\n\n\n

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Ricard Gelabert<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Mater. Chem. C 2019, 7, 7872-7884<\/p>\n\n\n\n

Optical characterization of a two-dimensional BODIPY-based polymer material and its related chromophores<\/h3>\n\n\n\n

P. Piatkowski, M. Moreno<\/strong>, M. Liras, F. S\u00e1nchez, A. Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Mater. Chem. C 2019, 7, 10818-10832<\/p>\n\n\n\n

Spectroscopy and dynamics of a HOF and its molecular units: remarkable vapor acid sensing<\/h3>\n\n\n\n

Eduardo Gomez, Yuto Suzuki, Ichiro Hisaki, Miquel Moreno<\/strong>, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2019, 21, 20678-20692<\/p>\n\n\n\n

A high-throughput computational approach to UV-Vis spectra in protein mutants<\/h3>\n\n\n\n

Mirko Paulikat, Ricardo A. Mata, Ricard Gelabert<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2018 5 art\u00edculos<\/span><\/h2>\n\n\n\n
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Chemistry A European J 2018, 24, 962-973<\/p>\n\n\n\n

Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction<\/h3>\n\n\n\n

Patricia Saura, Ilya Kaganer, Dagmar Heydeck, Jos\u00e9 M. Lluch<\/strong>, Hartmut K\u00fchn, \u00c0ngels Gonz\u00e1lez\u2010Lafont<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2018, 20, 11067-11080<\/p>\n\n\n\n

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein<\/h3>\n\n\n\n

Pau Armengol, Lasse Sp\u00f6rkel, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Walter Thiel, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2018, 20, 27149-27161<\/p>\n\n\n\n

Experimental and theoretical insights into the influence of electronic density on proton-transfer reactions<\/h3>\n\n\n\n

Eduardo Gomez, Noem\u00ed Alarcos, Cristina Monterde, F\u00e9lix S\u00e1nchez, Miquel Moreno<\/strong>, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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New J. Chem. 2018, 42, 7005-7015<\/p>\n\n\n\n

From 4-nitrotoluene and 4,4\u2032-dinitrobibenzyl to E-4,4\u2032-dinitrostilbene: an electrochemical approach<\/h3>\n\n\n\n

Iluminada Gallardo, Ana Bel\u00e9n G\u00f3mez, Gonzalo Guirado, Adri\u00e1n Lari\u00f1o, Miquel Moreno<\/strong>, Manuel Ortigosa, Sergio Soler<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2018, 20, 7415-7427<\/p>\n\n\n\n

Spectroscopy and dynamics of dehydrobenzo[12]annulene derivatives possessing peripheral carboxyphenyl groups: theory and experiment<\/h3>\n\n\n\n

Eduardo Gomez, Mario Guti\u00e9rrez, Miquel Moreno<\/strong>, Ichiro Hisaki, Schoichi Nakagawa, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2017 4 art\u00edculos<\/span><\/h2>\n\n\n\n
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ACS Catalysis 2017, 7, 4854-4866<\/p>\n\n\n\n

Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM\/MM Study of Coral 8R-Lipoxygenase<\/h3>\n\n\n\n

Patricia Saura, Reynier Suardi\u0301az, Laura Masgrau, A\u0300ngels Gonza\u0301lez-Lafont, Edina Rosta, Jose\u0301 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Biomol. Chem. 2017, 15, 9095-9107<\/p>\n\n\n\n

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase<\/h3>\n\n\n\n

Fernanda Mendoza, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2017, 121, 9752-9763<\/p>\n\n\n\n

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM\/MM and MM\/PBSA Comparative Study<\/h3>\n\n\n\n

Anna Cebri\u00e1n-Prats, Tiffani Rovira, Patricia Saura, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2017, 19, 10377-10394<\/p>\n\n\n\n

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM\/MM study<\/h3>\n\n\n\n

Ayax P\u00e9rez-Gallegos, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2016 9 art\u00edculos<\/span><\/h2>\n\n\n\n
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Phys. Chem. Chem. Phys. 2016, 18, 16964-16976<\/p>\n\n\n\n

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins<\/h3>\n\n\n\n

Pau Armengol, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2016, 18, 23017-23035<\/p>\n\n\n\n

Computational insight into the catalytic implication of head\/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation<\/h3>\n\n\n\n

Patricia Saura, Jean-Didier Mar\u00e9chal, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Proc. Natl. Acad. Sci. U.S.A. 2016, 113<\/p>\n\n\n\n

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins<\/h3>\n\n\n\n

Susan Adel, Felix Karst, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, M\u00e1ria Pek\u00e1rov\u00e1, Patricia Saura, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, Sabine Stehling, Thomas Horn, Hartmut Kuhn, Dagmar Heydeck<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2016, 120, 1950-1960<\/p>\n\n\n\n

How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM\/MM Approach<\/h3>\n\n\n\n

Jordi Soler, Patricia Saura, Diego Garc\u00eda-L\u00f3pez, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2016, 17, 3321-3332<\/p>\n\n\n\n

Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala\/Ile663Ala ALOX15 Mutant<\/h3>\n\n\n\n

Patricia Saura, Laura Masgrau, Dagmar Heydeck, Hartmut K\u00fchn, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez\u2010Lafont<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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WIREs Comput Mol Sci 2016, 6, 584-603<\/p>\n\n\n\n

Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation<\/h3>\n\n\n\n

\u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2016, 17, 2824-2838<\/p>\n\n\n\n

The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2-Coordinated Azo Derivatives<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Ricard Gelabert<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Theory Comput. 2016, 12, 2079-2090<\/p>\n\n\n\n

Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics\/Molecular Mechanics Free Energy Simulation.<\/h3>\n\n\n\n

Reynier Suard\u00edaz, Pablo G. Jambrina, Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Edina Rosta, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ACS Catal. 2016, 6, 2577-2589<\/p>\n\n\n\n

alpha 1,4-N-Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration<\/h3>\n\n\n\n

Fernanda Mendoza, Hansel G\u00f3mez, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2015 10 art\u00edculos<\/span><\/h2>\n\n\n\n
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Angewandte Chemie 2015, 127, 10036-10040<\/p>\n\n\n\n

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase<\/h3>\n\n\n\n

David Albesa\u2010Jov\u00e9, Fernanda Mendoza, Ane Rodrigo\u2010Unzueta, Fernando Gomoll\u00f3n\u2010Bel, Javier O. Cifuente, Saioa Urresti, Natalia Comino, Hansel G\u00f3mez, Javier Romero\u2010Garc\u00eda, Jos\u00e9 M. Lluch<\/strong>, Enea Sancho\u2010Vaello, Xevi Biarn\u00e9s, Antoni Planas, Pedro Merino, Laura Masgrau, Marcelo E. Guerin<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2015, 17, 3497-3511<\/p>\n\n\n\n

A QM\/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid\/base catalyst<\/h3>\n\n\n\n

Ayax P\u00e9rez-Gallegos, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2015, 17, 29363-29373<\/p>\n\n\n\n

Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein<\/h3>\n\n\n\n

Carlos Randino, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Kiryl D. Piatkevich<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Advances in Protein Chemistry and Structural Biology 2015, 225-254<\/p>\n\n\n\n

QM\/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism.<\/h3>\n\n\n\n

Hansel G\u00f3mez, Fernanda Mendoza, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ACS Catal. 2015, 5, 4897-4912<\/p>\n\n\n\n

SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM\/MM Calculations Based on Recently Determined Crystallographic Structures<\/h3>\n\n\n\n

Ayax P\u00e9rez-Gallegos, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2015, 16, 2134-2139<\/p>\n\n\n\n

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T\/H148D\/Y145F<\/h3>\n\n\n\n

Pau Armengol, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2015, 17, 30876-30888<\/p>\n\n\n\n

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein<\/h3>\n\n\n\n

Marc Nadal-Ferret, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2015, 119, 2274-2291<\/p>\n\n\n\n

Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant 565T\/H148D<\/h3>\n\n\n\n

Pau Armengol, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Physical Chemistry Chemical Physics 2015<\/p>\n\n\n\n

Direct observation of breaking the intramolecular H-bond, slowing down the proton motion and tuning its mechanism in an HBO derivative.<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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chemphyschem 2015<\/p>\n\n\n\n

Theoretical computer-aided mutagenic study on the triple green fluorescent mutant S65T\/H148D\/Y145Ft<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n\n\n\n\n

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Autor<\/p>\n<\/div>\n\n\n\n

\n
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Lluch<\/a><\/div>\n\n\n\n
Gonz\u00e1lez Lafont<\/a><\/div>\n\n\n\n
Moreno<\/a><\/div>\n\n\n\n
Garcia-Viloca<\/a><\/div>\n\n\n\n
Gelabert<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
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2020s<\/p>\n<\/div>\n\n\n\n

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2022<\/a><\/div>\n\n\n\n
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2020<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
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2010s<\/p>\n<\/div>\n\n\n\n

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1990s<\/p>\n<\/div>\n\n\n\n

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1998<\/a><\/div>\n\n\n\n
1997<\/a><\/div>\n\n\n\n
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1980s<\/p>\n<\/div>\n\n\n\n

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1970s<\/p>\n<\/div>\n\n\n\n

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1979<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

2014 9 art\u00edculos<\/span><\/h2>\n\n\n\n
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J Comput Aided Mol Des 2014, 28, 1077-1091<\/p>\n\n\n\n

A QM\/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant<\/h3>\n\n\n\n

Ayax P\u00e9rez-Gallegos, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Biomol. Chem. 2014, 12, 2645-2655<\/p>\n\n\n\n

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide: GalNAc transferase-T2<\/h3>\n\n\n\n

Hansel G\u00f3mez, Ra\u00fal Rojas, Divya Patel, Lawrence A. Tabak, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2014, 136, 3542-3552<\/p>\n\n\n\n

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein<\/h3>\n\n\n\n

Marc Nadal-Ferret, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2014, 15, 4049-4054<\/p>\n\n\n\n

Introducing Mutations to Modify the C13\/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM\/MM and MD Study<\/h3>\n\n\n\n

Reynier Suard\u00edaz, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez\u2010Lafont<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Biomol. Chem. 2014, 12, 9845-9852<\/p>\n\n\n\n

New insights into the structure-spectrum relationship in S65T\/H148D and E222Q\/H148D green fluorescent protein mutants: a theoretical assessment<\/h3>\n\n\n\n

Pau Armengol, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2014, 15, 2303-2310<\/p>\n\n\n\n

Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM\/MM Study<\/h3>\n\n\n\n

Reynier Suard\u00edaz, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez\u2010Lafont<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Febs Journal 2014<\/p>\n\n\n\n

Regio- and stereospecificity of arachidonic acid oxygenation catalyzed by Leu597 mutants of rabbit 15-lipoxygenase. A quantum mechanics\/molecular mechanics study<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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ACS Catal. 2014, 4, 4351-4363<\/p>\n\n\n\n

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C-H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation<\/h3>\n\n\n\n

Patricia Saura, Reynier Suard\u00edaz, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Educaci\u00f3 Qu\u00edmica 2014<\/p>\n\n\n\n

Com ajuden els \u00e0toms a aprendre qu\u00edmica i quines dificultats generen?<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2013 9 art\u00edculos<\/span><\/h2>\n\n\n\n
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Phys. Chem. Chem. Phys. 2013, 15, 20236<\/p>\n\n\n\n

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Juan Manuel Ortiz-S\u00e1nchez, Ricard Gelabert<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2013, 132, 1327<\/p>\n\n\n\n

A time-dependent DFT\/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein<\/h3>\n\n\n\n

Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2013, 117, 3747-3754<\/p>\n\n\n\n

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases<\/h3>\n\n\n\n

Reynier Suard\u00edaz, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Theory Comput. 2013, 9, 1731-1742<\/p>\n\n\n\n

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?<\/h3>\n\n\n\n

Marc Nadal-Ferret, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2013, 14, 3777-3787<\/p>\n\n\n\n

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM\/MM Study<\/h3>\n\n\n\n

Reynier Suard\u00edaz, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez\u2010Lafont<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Febs Journal 2013<\/p>\n\n\n\n

On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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J. Am. Chem. Soc. 2013, 135, 7053-7063<\/p>\n\n\n\n

Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine alpha 1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases<\/h3>\n\n\n\n

Hansel G\u00f3mez, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2013, 1831, 1079-1088<\/p>\n\n\n\n

Role of Arg403 for thermostability and catalytic activity of rabbit 12\/15-lipoxygenase<\/h3>\n\n\n\n

Almerinda Di Venere, Thomas Horn, Sabine Stehling, Giampiero Mei, Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Hartmut K\u00fchn, Igor Ivanov<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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New J. Chem. 2013, 37, 3183<\/p>\n\n\n\n

Experimental and theoretical evidence of unsupported Ag-Ag interactions in complexes with triazine-based ligands. Subtle effects of the symmetry of the triazine substituents<\/h3>\n\n\n\n

M. Pilar Carranza, Blanca R. Manzano, F\u00e9lix A. Jal\u00f3n, Ana M. Rodr\u00edguez, Luc\u00eda Santos, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2012 9 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Carbohydrate Research 2012, 356, 204-208<\/p>\n\n\n\n

Essential role of glutamate 317 in galactosyl transfer by alpha 3GalT: a computational study<\/h3>\n\n\n\n

Hansel G\u00f3mez, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Biophysical Chemistry 2012, 161, 17-28<\/p>\n\n\n\n

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics<\/h3>\n\n\n\n

Manuel Montenegro, Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Mireia Garcia-Viloca<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Proteins 2012, 80, 703-712<\/p>\n\n\n\n

Ligand-induced formation of transient dimers of mammalian 12\/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?<\/h3>\n\n\n\n

Igor Ivanov, Weifeng Shang, Lea Toledo, Laura Masgrau, Dmitri I. Svergun, Sabine Stehling, Hansel G\u00f3mez, Almerinda Di Venere, Giampiero Mei, Jos\u00e9 M. Lluch<\/strong>, Ewa Skrzypczak\u2010Jankun, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Hartmut K\u00fchn<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2012, 116, 14302-14310<\/p>\n\n\n\n

Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins<\/h3>\n\n\n\n

Carlos Randino, Miquel Moreno<\/strong>, Ricard Gelabert<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2012, 134, 4743-4752<\/p>\n\n\n\n

Retaining Glycosyltransferase Mechanism Studied by QM\/MM Methods: Lipopolysaccharyl-alpha-1,4-galactosyltransferase C Transfers alpha-Galactose via an Oxocarbenium Ion-like Transition State<\/h3>\n\n\n\n

Hansel G\u00f3mez, Iakov Polyak, Walter Thiel, Jos\u00e9 M. Lluch<\/strong>, Laura Masgrau<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2012, 116, 12406-12414<\/p>\n\n\n\n

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase<\/h3>\n\n\n\n

Edgar Mixcoha, Mireia Garcia-Viloca<\/strong>, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2012, 134, 20544-20553<\/p>\n\n\n\n

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303<\/h3>\n\n\n\n

Isaias Lans, Milagros Medina, Edina Rosta, Gerhard Hummer, Mireia Garcia-Viloca<\/strong>, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemistry A European J 2012, 18, 9807-9812<\/p>\n\n\n\n

Bidirectional Redox Molecular Switches: Electron-induced Cyclization and Cycloreversion Processes in Metacyclophanes<\/h3>\n\n\n\n

Iluminada Gallardo, Gonzalo Guirado, Miquel Moreno<\/strong>, Gemma Prats, Michinori Takeshita<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Organometallics 2012, 31, 3087-3100<\/p>\n\n\n\n

Experimental and Computational Evidence for the Participation of Nonclassical Dihydrogen Species in Proton Transfer Processes on Ru-Arene Complexes with Uncoordinated N Centers. Efficient Catalytic Deuterium Labeling of H-2 with CD3OD<\/h3>\n\n\n\n

Gustavo Espino, Agust\u00edn Caballero, Blanca R. Manzano, Luc\u00eda Santos, Mercedes P\u00e9rez-Manrique, Miquel Moreno<\/strong>, F\u00e9lix A. Jal\u00f3n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2011 8 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Am. Chem. Soc. 2011, 133, 6692-6702<\/p>\n\n\n\n

Temperature dependence of the kinetic isotope effects in thymidylate synthase. a theoretical study<\/h3>\n\n\n\n

Natalia Kanaan, Silvia Ferrer, Sergio Mart\u00ed, Mireia Garcia-Viloca<\/strong>, Amnon Kohen, Vicent Moliner<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2011, 13, 530-539<\/p>\n\n\n\n

A QM\/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism<\/h3>\n\n\n\n

Manuel Montenegro, Mireia Garcia-Viloca<\/strong>, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2011, 134, 074115<\/p>\n\n\n\n

A method to compute probability current in generic coordinates<\/h3>\n\n\n\n

Marc Nadal-Ferret, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Computational and Theoretical Chemistry 2011, 965, 249-258<\/p>\n\n\n\n

A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation<\/h3>\n\n\n\n

Juan M. Ram\u00edrez-Anguita, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2011, 128, 569-577<\/p>\n\n\n\n

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene<\/h3>\n\n\n\n

Juan Manuel Ram\u00edrez-Anguita, Ricard Gelabert<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2011, 13, 14960<\/p>\n\n\n\n

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies<\/h3>\n\n\n\n

Carlos Randino, Marcin Zi\u00f3\u0142ek, Ricard Gelabert<\/strong>, Juan Angel Organero, Michal Gil, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Aided Mol Des 2011, 25, 825-835<\/p>\n\n\n\n

Substrate binding to mammalian 15-lipoxygenase<\/h3>\n\n\n\n

Lea Toledo, Laura Masgrau, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2011, 32, 2104-2118<\/p>\n\n\n\n

Variational Transition-State Theory Study of the Rate Constant of the DMS center dot OH Scavenging Reaction by O-2<\/h3>\n\n\n\n

Juan M. Ram\u00edRez\u2010Anguita, \u00e0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2010 7 art\u00edculos<\/span><\/h2>\n\n\n\n
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Journal of Physical Chemistry B 2010<\/p>\n\n\n\n

The Mechanism of the Hydride Transfer between Anabaena Tyr303Ser FNRrd\/FNRox and NADP+\/H. A Combined Pre-Steady-State Kinetic\/Ensemble-Averaged Transition State Theory with Multidimensional Tunneling Study<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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Chemistry A European J 2010, 16, 6693-6703<\/p>\n\n\n\n

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study<\/h3>\n\n\n\n

Juan Manuel Ortiz\u2010S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Josep M. Anglada, Josep M. Bofill<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2010, 114, 2768-2777<\/p>\n\n\n\n

Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction<\/h3>\n\n\n\n

\u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Adri\u00e1n Varela-\u00c1lvarez, Jos\u00e9 A. Sordo<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2010, 114, 7037-7046<\/p>\n\n\n\n

Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases<\/h3>\n\n\n\n

Lea Toledo, Laura Masgrau, Jean-Didier Mar\u00e9chal, Jos\u00e9 M. Lluch<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2010, 114, 3368-3379<\/p>\n\n\n\n

Mechanism of the Hydride Transfer between Anabaena Tyr303Ser FNRrd\/FNRox and NADP(+)\/H. A Combined Pre-Steady-State Kinetic\/Ensemble-Averaged Transition-State Theory with Multidimensional Tunneling Study<\/h3>\n\n\n\n

Isaias Lans, Jos\u00e9 Ram\u00f3n Peregrina, Milagros Medina, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2010, 11, 3696-3703<\/p>\n\n\n\n

Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions<\/h3>\n\n\n\n

Juan M. Ortiz\u2010S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Inorg. Chem. 2010, 49, 3828-3835<\/p>\n\n\n\n

First Examples of a Modulated Bridging mu(2)-1:2 kappa N-Triazine in Double Helical Silver Compounds. Experimental and Theoretical Evidence<\/h3>\n\n\n\n

M. Pilar Carranza, Blanca R. Manzano, F\u00e9lix A. Jal\u00f3n, Ana M. Rodr\u00edguez, Luc\u00eda Santos, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2009 10 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Am. Chem. Soc. 2009, 131, 2687-2698<\/p>\n\n\n\n

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase<\/h3>\n\n\n\n

J. Javier Ruiz-Pern\u00eda, Mireia Garcia-Viloca<\/strong>, Sudeep Bhattacharyya, Jiali Gao, Donald G. Truhlar, I\u00f1aki Tu\u00f1\u00f3n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2009, 113, 14161-14169<\/p>\n\n\n\n

A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2009, 124, 197-215<\/p>\n\n\n\n

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A<\/h3>\n\n\n\n

Manuel Montenegro, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2009, 30, 173-182<\/p>\n\n\n\n

Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study<\/h3>\n\n\n\n

Juan M. Ram\u00edrez\u2010Anguita, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2009, 30, 1477-1489<\/p>\n\n\n\n

Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study<\/h3>\n\n\n\n

Juan M. Ram\u00edrez\u2010Anguita, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2009, 123, 93-103<\/p>\n\n\n\n

Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study<\/h3>\n\n\n\n

Juan M. Ram\u00edrez-Anguita, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2009, 131, 3509-3521<\/p>\n\n\n\n

How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase<\/h3>\n\n\n\n

Eduard Puig, Edgar Mixcoha, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2009, 123, 1-2<\/p>\n\n\n\n

The 65th birthday of Professor Santiago Olivella Nello<\/h3>\n\n\n\n

Josep M. Anglada, Josep Maria Bofill, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235<\/p>\n\n\n\n

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers<\/h3>\n\n\n\n

Xavier Asensio, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jordi Marquet, Jos\u00e9 M. Lluch<\/strong>, Michel Geoffroy<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Lifescienceslab. 2009<\/p>\n\n\n\n

Lipoxigenasa y glutamato racemasa: dos dianas terap\u00e9uticas<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2008 6 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Chem. Theory Comput. 2008, 4, 1138-1150<\/p>\n\n\n\n

A potential energy function for heterogeneous proton-wires. Ground end photoactive states of the proton-wire in the green fluorescent protein<\/h3>\n\n\n\n

Oriol Vendrell, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2008, 112, 328-335<\/p>\n\n\n\n

Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction<\/h3>\n\n\n\n

\u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Adri\u00e1n Varela-\u00c1lvarez, Jos\u00e9 A. Sordo<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2008, 129, 214308<\/p>\n\n\n\n

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline<\/h3>\n\n\n\n

Juan Manuel Ortiz-S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2008, 112, 13443-13452<\/p>\n\n\n\n

Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein<\/h3>\n\n\n\n

Oriol Vendrell, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2008, 112, 5500-5511<\/p>\n\n\n\n

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation<\/h3>\n\n\n\n

Oriol Vendrell, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2008, 9, 2068-2076<\/p>\n\n\n\n

Study of the photochemical properties and conical intersections of [2,2′-bipyridyl]-3-amine-3′-ol<\/h3>\n\n\n\n

Juan Manuel Ortiz\u2010S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2007 12 art\u00edculos<\/span><\/h2>\n\n\n\n
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J Comput Chem 2007, 28, 997-1005<\/p>\n\n\n\n

A PM3\/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/h3>\n\n\n\n

Ismael Tejero, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2007, 8, 1199-1206<\/p>\n\n\n\n

A comparative study on the photochemistry of two bipyridyl derivatives: [2,2 ‘-bipyridyl]-3,3 ‘-diamine and [2,2 ‘-bipyridyl]-3,3 ‘-diol<\/h3>\n\n\n\n

Juan Manuel Ortiz\u2010S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Aided Mol Des 2007, 21, 603-615<\/p>\n\n\n\n

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate<\/h3>\n\n\n\n

Manuel Montenegro, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2007, 127, 084318<\/p>\n\n\n\n

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone<\/h3>\n\n\n\n

Juan Manuel Ortiz-S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2007, 8, 255-263<\/p>\n\n\n\n

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen<\/h3>\n\n\n\n

N\u00faria Gonz\u00e1lez\u2010Garc\u00eda, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2007, 111, 7825-7832<\/p>\n\n\n\n

Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications<\/h3>\n\n\n\n

N\u00faria Gonz\u00e1lez-Garc\u00eda, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemistry A European J 2007, 13, 1180-1190<\/p>\n\n\n\n

Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants<\/h3>\n\n\n\n

Montserrat Ochando\u2010Pardo, Ignacio Nebot\u2010Gil, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2007, 111, 2385-2397<\/p>\n\n\n\n

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations<\/h3>\n\n\n\n

Eduard Puig, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Martin J. Field<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2007, 111, 10090-10097<\/p>\n\n\n\n

Secondary kinetic isotope effect on the photoenolization of triplet O-methylanthrones. A microcanonical transition state theory calculation<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2007, 111, 5684-5693<\/p>\n\n\n\n

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions<\/h3>\n\n\n\n

Ismael Tejero, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Leif A. Eriksson<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2007, 129, 5846-5854<\/p>\n\n\n\n

Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study<\/h3>\n\n\n\n

Ismael Tejero, N\u00faria Gonz\u00e1lez-Garc\u00eda, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Abstracts of Papers of the American Chemical Society 2007<\/p>\n\n\n\n

PHYS 303-Using statistical mechanics with quantum mechanics for enzymes and nanoparticles<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2006 11 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Chem. Theory Comput. 2006, 2, 236-245<\/p>\n\n\n\n

Path integral simulations of proton transfer reactions in aqueous solution using combined QM\/MM potentials<\/h3>\n\n\n\n

Dan Thomas Major, Mireia Garcia-Viloca<\/strong>, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2006, 128, 16851-16863<\/p>\n\n\n\n

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase<\/h3>\n\n\n\n

Silvia Ferrer, I\u00f1aki Tu\u00f1\u00f3n, Sergio Mart\u00ed, Vicente Moliner, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2006, 110, 1145-1151<\/p>\n\n\n\n

Charge-transfer pi pi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles\/time-dependent density functional theory description<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2006, 110, 24708-24719<\/p>\n\n\n\n

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/h3>\n\n\n\n

Ismael Tejero, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Darrin M. York<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 2006, 328, 410-420<\/p>\n\n\n\n

Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 2006, 325, 243-250<\/p>\n\n\n\n

On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study<\/h3>\n\n\n\n

Ricard Casades\u00fas, Oriol Vendrell, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Keiji Morokuma<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2006, 110, 717-725<\/p>\n\n\n\n

On the ionization state of the substrate in the active site of glutamate racemase. A QM\/MM study about the importance of being zwitterionic<\/h3>\n\n\n\n

Eduard Puig, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2006, 128, 3564-3574<\/p>\n\n\n\n

Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: Classical molecular dynamics and multiconfigurational electronic structure calculations<\/h3>\n\n\n\n

Oriol Vendrell, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Theory Comput. 2006, 2, 895-904<\/p>\n\n\n\n

Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems<\/h3>\n\n\n\n

N\u00faria Gonz\u00e1lez-Garc\u00eda, Jingzhi Pu, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2006, 110, 4649-4656<\/p>\n\n\n\n

Theoretical study on the excited-state intramolecular proton transfer in the aromatic Schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach<\/h3>\n\n\n\n

Juan Manuel Ortiz-S\u00e1nchez, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2006, 110, 798-808<\/p>\n\n\n\n

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction<\/h3>\n\n\n\n

N\u00faria Gonz\u00e1lez-Garc\u00eda, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2005 16 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Am. Chem. Soc. 2005, 127, 14879-14886<\/p>\n\n\n\n

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase<\/h3>\n\n\n\n

Jingzhi Pu, Shuhua Ma, Mireia Garcia-Viloca<\/strong>, Jiali Gao, Donald G. Truhlar, Amnon Kohen<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Theory Comput. 2005, 1, 750-761<\/p>\n\n\n\n

A QM\/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions<\/h3>\n\n\n\n

Silvia Ferrer, J. Javier Ruiz-Pern\u00eda, I\u00f1aki Tu\u00f1\u00f3n, Vicente Moliner, Mireia Garcia-Viloca<\/strong>, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Org. Chem. 2005, 70, 1718-1727<\/p>\n\n\n\n

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies<\/h3>\n\n\n\n

Ismael Tejero, Imma Huertas, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Jordi Marquet<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Theory Comput. 2005, 1, 737-749<\/p>\n\n\n\n

A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase<\/h3>\n\n\n\n

Eduard Puig, Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, In\u00e9s L\u00f3pez, Xavier Daura, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Org. Chem. 2005, 70, 540-548<\/p>\n\n\n\n

A theoretical study of the competitive homolytic\/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds<\/h3>\n\n\n\n

Xavier Asensio, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jordi Marquet, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2005, 127, 5632-5640<\/p>\n\n\n\n

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [Cp*Ir(P-P)H-2](2+)<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s, D. Michael Heinekey<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2005, 26, 569-583<\/p>\n\n\n\n

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH<\/h3>\n\n\n\n

N\u00faria Gonz\u00e1lez\u2010Garc\u00eda, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemistry A European J 2005, 11, 6315-6325<\/p>\n\n\n\n

Elongated dihydrogen versus compressed dihydride complexes: The temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2005, 409, 255-259<\/p>\n\n\n\n

Enthalpies of formation of isoprene’s major oxidation byproducts<\/h3>\n\n\n\n

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2005, 405, 187-192<\/p>\n\n\n\n

On the planarity of the tropolone molecule in the A(similar to 1)B(2) excited state: A time dependent DFT geometry optimisation<\/h3>\n\n\n\n

Ricard Casades\u00fas, Oriol Vendrell, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2005, 6, 1567-1573<\/p>\n\n\n\n

Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study<\/h3>\n\n\n\n

Montserrat Ochando\u2010Pardo, Ignacio Nebot\u2010Gil, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2005, 109, 21089-21101<\/p>\n\n\n\n

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: A QM\/MM molecular dynamics free energy study<\/h3>\n\n\n\n

Xavier Prat-Resina, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Photochemistry and Photobiology A: Chemistry 2005, 173, 365-374<\/p>\n\n\n\n

Theoretical study of the photoinduced intramolecular proton transfer and rotational processes in 2-(2 ‘ hydroxyphenyl)-4-methyloxazole in gas phase and embedded in beta-cyclodextrin<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Ense\u00f1anza de las Ciencias. Revista de Investigaci\u00f3n y experiencias did\u00e1cticas. N\u00famero extra. VII Congreso Internacional sobre Investigaci\u00f3n de la Did\u00e1ctica de las Ciencias: Educaci\u00f3n cient\u00edfica para la ciudadan\u00eda. 2005<\/p>\n\n\n\n

Resolver problemas para aprender: una propuesta para el desarrollo de competencias de pensamiento cient\u00edfico en la Facultad de Ciencias.<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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J. Am. Chem. Soc. 2005, 127, 15364-15365<\/p>\n\n\n\n

Facile Ru-H-2 heterolytic activation and intramolecular proton transfer assisted by basic N-centers in the ligands<\/h3>\n\n\n\n

F\u00e9lix A. Jal\u00f3n, Blanca R. Manzano, Agust\u00edn Caballero, M. Carmen Carri\u00f3n, Luc\u00eda Santos, Gustavo Espino, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Can. J. Chem. 2005, 83, 2106-2119<\/p>\n\n\n\n

Theoretical, dynamic, and structural studies of the phenyl rotation in bispentafluorophenyl palladium complexes with scorpion-type ligands<\/h3>\n\n\n\n

M Carmen Carri\u00f3n, F\u00e9lix A Jal\u00f3n, Isabel L\u00f3pez-Solera, Blanca R Manzano, Francisco Sep\u00falveda, Luc\u00eda Santos, Ana Mar\u00eda Rodr\u00edguez, Miquel Moreno<\/strong>, Mart\u00edn Mart\u00ednez-Ripoll<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n\n\n\n\n

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Autor<\/p>\n<\/div>\n\n\n\n

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Lluch<\/a><\/div>\n\n\n\n
Gonz\u00e1lez Lafont<\/a><\/div>\n\n\n\n
Moreno<\/a><\/div>\n\n\n\n
Garcia-Viloca<\/a><\/div>\n\n\n\n
Gelabert<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
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2010s<\/p>\n<\/div>\n\n\n\n

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2004 22 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Phys. Chem. B 2004, 108, 13501-13512<\/p>\n\n\n\n

Solvent and protein effects on the vibrational frequency shift and energy relaxation of the azide ligand in carbonic anhydrase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Kwangho Nam, Crist\u00f3bal Alhambra, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2004, 126, 1369-1376<\/p>\n\n\n\n

Dynamics of an Enzymatic Substitution Reaction in Haloalkane Dehalogenase<\/h3>\n\n\n\n

Kwangho Nam, Xavier Prat-Resina, Mireia Garcia-Viloca<\/strong>, Lakshmi S. Devi-Kesavan, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Int J of Quantum Chemistry 2004, 100, 1136-1152<\/p>\n\n\n\n

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions<\/h3>\n\n\n\n

Donald G. Truhlar, Jiali Gao, Mireia Garcia\u2010Viloca, Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez, Tina D. Poulsen<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts 2004<\/p>\n\n\n\n

Generalized Hybrid Orbital for the Treatment of Boundary Atoms in Combined QM\/MM Calculations Using the PM3 Model.<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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Science 2004, 303, 186-195<\/p>\n\n\n\n

How enzymes work: Analysis by modern rate theory and computer simulations.<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Jiali Gao, Martin Karplus, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Protein Science 2004, 13, 2341-2354<\/p>\n\n\n\n

Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction<\/h3>\n\n\n\n

Mireia Garcia\u2010Viloca, Tina D. Poulsen, Donald G. Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chem. Soc. Rev. 2004, 33, 175-182<\/p>\n\n\n\n

Elongated dihydrogen complexes: what remains of the H-H Bond?<\/h3>\n\n\n\n

D. Michael Heinekey, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2004, 121, 6258-6267<\/p>\n\n\n\n

Fast hydrogen elimination from the [Ru(PH3)(3)(CO)(H)(2)] and [Ru(PH3)(4)(H)(2)] complexes in the first singlet excited states: A diabatic quantum dynamics study<\/h3>\n\n\n\n

Oriol Vendrell, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Int J of Quantum Chemistry 2004, 98, 367-377<\/p>\n\n\n\n

Geometry optimization and transition state search in enzymes: Different options in the microiterative method<\/h3>\n\n\n\n

Xavier Prat\u2010Resina, Josep Maria Bofill, \u00c0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2004, 108, 9331-9341<\/p>\n\n\n\n

Ground and excited state hydrogen atom transfer reactions and cyclization of 2-acetylbenzoic acid<\/h3>\n\n\n\n

L. Santos, A. Vargas, M. Moreno<\/strong>, B. R. Manzano, J. M. Lluch<\/strong>, A. Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2004, 108, 13831-13838<\/p>\n\n\n\n

Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study on active site models in terms of Gibbs free energies<\/h3>\n\n\n\n

Ismael Tejero, Leif A. Eriksson, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jordi Marquet, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2004, 108, 4536-4541<\/p>\n\n\n\n

Kinetic isotope effect on the photoenolization of o-methylanthrone. A microcanonical transition state theory calculation<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. B 2004, 108, 6616-6623<\/p>\n\n\n\n

Molecular dynamics of excited state intramolecular proton transfer: 2-(2 ‘-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments<\/h3>\n\n\n\n

Oriol Vendrell, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Sharon Hammes-Schiffer<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Chemical Physics Letters 2004, 398, 336-342<\/p>\n\n\n\n

Photo-oxidation of lipids by singlet oxygen: a theoretical study<\/h3>\n\n\n\n

Ismael Tejero, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Leif A. Eriksson<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Chemical Physics Letters 2004, 396, 202-207<\/p>\n\n\n\n

Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate<\/h3>\n\n\n\n

Oriol Vendrell, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2004, 5, 1372-1378<\/p>\n\n\n\n

Quantum dynamics study of the excited-state double-proton transfer in 2,2 ‘-bipyridyl-3,3 ‘-diol<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2004, 108, 5117-5125<\/p>\n\n\n\n

Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation<\/h3>\n\n\n\n

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43<\/p>\n\n\n\n

Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks<\/h3>\n\n\n\n

\u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2004, 126, 8813-8822<\/p>\n\n\n\n

Synthesis and properties of compressed dihydride complexes of iridium: Theoretical and spectroscopic investigations<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s, Vincent Pons, D. Michael Heinekey<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2004, 25, 99-105<\/p>\n\n\n\n

Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, \u00e0ngels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong>, Matthew P. Repasky<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2004, 126, 13089-13094<\/p>\n\n\n\n

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point<\/h3>\n\n\n\n

\u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theor Chem Acc 2004, 111, 280-286<\/p>\n\n\n\n

Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2003 13 art\u00edculos<\/span><\/h2>\n\n\n\n
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Chemical Physics 2003, 290, 319-336<\/p>\n\n\n\n

A theoretical study of the ground and first excited singlet state proton transfer reaction in isolated 7-azaindole-water complexes<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2003, 24, 701-706<\/p>\n\n\n\n

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH -> CH3S + H2O as an example<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez\u2013Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Int J of Quantum Chemistry 2003, 93, 229-244<\/p>\n\n\n\n

Determination of enzymatic reaction pathways using QM\/MM methods<\/h3>\n\n\n\n

G\u00e9rald Monard, Xavier Prat\u2010Resina, Angels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 2003, 286, 149-163<\/p>\n\n\n\n

Fast hydrogen elimination from the [Ru(PH3)(3)(CO)(H)(2)] complex in the first singlet excited states. A quantum dynamics study<\/h3>\n\n\n\n

Laia Torres, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Molecular Structure-Theochem 2003<\/p>\n\n\n\n

How important is the refinement of transition state structures in enzymatic reactions?<\/h3>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357<\/p>\n\n\n\n

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling<\/h3>\n\n\n\n

Laura Masgrau, \ufffdngels Gonz\ufffdlez-Lafont, Jos\ufffd M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2003, 107, 4490-4496<\/p>\n\n\n\n

Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Abstracts of Papers of the American Chemical Society 2003<\/p>\n\n\n\n

Chemical kinetics of systems with complex reaction paths: Ensemble-averaged variational transition state theory with multidimensional tunneling<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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J. Phys. Chem. B 2003, 107, 9567-9578<\/p>\n\n\n\n

Free energy surface, reaction paths, and kinetic isotope effect of short-chain Acyl-CoA dehydrogenase<\/h3>\n\n\n\n

Tina D. Poulsen, Mireia Garcia-Viloca<\/strong>, Jiali Gao, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J Comput Chem 2003, 24, 177-190<\/p>\n\n\n\n

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects<\/h3>\n\n\n\n

Mireia Garcia\u2010Viloca, Crist\u00f3bal Alhambra, Donald G. Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Molecular Biology 2003, 327, 549-560<\/p>\n\n\n\n

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Donald G Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Biochemistry 2003, 42, 13558-13575<\/p>\n\n\n\n

Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Donald G. Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 109, 133-139<\/p>\n\n\n\n

Semiempirical QM\/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase<\/h3>\n\n\n\n

J. Gao, L.S. Devi-Kesavan, M. Garcia-Viloca<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2002 14 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Am. Chem. Soc. 2002, 124, 7268-7269<\/p>\n\n\n\n

Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Crist\u00f3bal Alhambra, Donald G. Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Acc. Chem. Res. 2002, 35, 341-349<\/p>\n\n\n\n

The Incorporation of Quantum Effects in Enzyme Kinetics Modeling<\/h3>\n\n\n\n

Donald G. Truhlar, Jiali Gao, Cristobal Alhambra, Mireia Garcia-Viloca<\/strong>, Jos\u00e9 Corchado, Maria Luz S\u00e1nchez, Jordi Vill\u00e0<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Chemical Physics 2002<\/p>\n\n\n\n

A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone<\/h3>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2002, 353, 154-162<\/p>\n\n\n\n

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Phys. Chem. Chem. Phys. 2002, 4, 5365-5371<\/p>\n\n\n\n

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM\/MM study<\/h3>\n\n\n\n

Xavier Prat-Resina, Mireia Garcia-Viloca<\/strong>, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2002, 117, 7094-7101<\/p>\n\n\n\n

Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex<\/h3>\n\n\n\n

Laia Torres, Ricard Gelabert<\/strong>, Xavier Gim\u00e9nez, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40<\/p>\n\n\n\n

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4-n+OH -> P (n=0, 4) reactions<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2002, 356, 423-430<\/p>\n\n\n\n

The photoinduced intramolecular proton transfer in 2-(2 ‘-hydroxyphonyl)-4-methyloxazole embedded in beta-cyclodextrin<\/h3>\n\n\n\n

Ricard Casades\u00fas, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153<\/p>\n\n\n\n

The search for stationary points on a quantum mechanical\/molecular mechanical potential-energy surface<\/h3>\n\n\n\n

Xavier Prat-Resina, Mireia Garcia-Viloca<\/strong>, Gerald Monard, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Josep Maria Bofill, Josep Maria Anglada<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 2002, 124, 4708-4715<\/p>\n\n\n\n

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study<\/h3>\n\n\n\n

Luisa Pisano, Maria Farriol, Xavier Asensio, Iluminada Gallardo, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Jordi Marquet<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2002, 106, 11760-11770<\/p>\n\n\n\n

Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Abstracts of Papers American Chemical Society 2002<\/p>\n\n\n\n

Calculation of solvation energies and enzyme dynamics for carbohydrates<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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Abstracts of Papers American Chemical Society 2002<\/p>\n\n\n\n

Dynamics, pathways, and tunneling in enzymatic reactions: A modern perspective of enzyme action<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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Abstracts of Papers American Chemical Society 2002<\/p>\n\n\n\n

Ensemble-averaged variational transition state theory with multidimensional tunneling<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2001 17 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Phys. Chem. B 2001, 105, 11326-11340<\/p>\n\n\n\n

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to liver Alcohol Dehydrogenase<\/h3>\n\n\n\n

Crist\u00f3bal Alhambra, Jos\u00e9 Corchado, Maria Luz S\u00e1nchez, Mireia Garcia-Viloca<\/strong>, Jiali Gao, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2001, 114, 9953-9958<\/p>\n\n\n\n

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Cristobal Alhambra, Donald G. Truhlar, Jiali Gao<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Lett. 2001<\/p>\n\n\n\n

The 1H NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2′-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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J. Am. Chem. Soc. 2001, 123, 709-721<\/p>\n\n\n\n

A QM\/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2001, 340, 591-596<\/p>\n\n\n\n

A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines<\/h3>\n\n\n\n

Laia Torres, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2001, 105, 3887-3893<\/p>\n\n\n\n

Ab initio based exploration of the potential energy surface for the double proton transfer in the first excited singlet electronic state of the 7-azaindole dimer<\/h3>\n\n\n\n

Miguel Moreno<\/strong>, Abderrazzak Douhal, Jos\u00e9 M. Lluch<\/strong>, Obis Casta\u00f1o, Luis M. Frutos<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2001, 105, 4676-4681<\/p>\n\n\n\n

Equilibrium isotope effect for the W(CO)(3)(PCy3)(2)(H)(2)\/W(Co)(3)(PCy3)(2)(eta(2)-H-2) tautomeric equilibrium: A nuclear dynamics variable representation study<\/h3>\n\n\n\n

Laia Torres, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Recent Advances in Hydride Chemistry 2001, 419-461<\/p>\n\n\n\n

Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems: a unified view<\/h3>\n\n\n\n

Agust\u00ed Lled\u00f3s, Jos\u00e9 Maria Lluch<\/strong>, Feliu Maseras, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Org. Lett. 2001, 3, 589-592<\/p>\n\n\n\n

The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 ‘-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2001, 114, 2154-2165<\/p>\n\n\n\n

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2001, 115, 4515-4526<\/p>\n\n\n\n

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II<\/h3>\n\n\n\n

Laura Masgrau, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2001, 105, 10553-10561<\/p>\n\n\n\n

Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction<\/h3>\n\n\n\n

Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Joaqu\u00edn Espinosa-Garc\u00eda<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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ChemPhysChem 2001, 2, 754<\/p>\n\n\n\n

Evidence for a transition between singlet and triplet states in the electrochemical reduction of 2,2 ‘-4,4 ‘-tetranitrobiphenyl<\/h3>\n\n\n\n

Iluminada Gallardo, Gonzalo Guirado, Jordi Marquet, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2001, 105, 7317-7320<\/p>\n\n\n\n

Reply to \u00abPhotoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics\u00bb (J. Phys. Chem. A 2000, 104, 8424)<\/h3>\n\n\n\n

J. A. Organero, A. Vargas Diaz, M. Moreno<\/strong>, L. Santos, A. Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Abstracts of Papers American Chemical Society 2001<\/p>\n\n\n\n

Quantum dynamics study of hydride transfer reaction in xylose isomerase<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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The Journal of Chemical Physics 2001, 114, 2572-2579<\/p>\n\n\n\n

Semiclassical description of diffraction and its quenching by the forward-backward version of the initial value representation<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Xavier Gim\u00e9nez, Michael Thoss, Haobin Wang, William H. Miller<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 2001, 114, 2562-2571<\/p>\n\n\n\n

Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study<\/h3>\n\n\n\n

Haobin Wang, Michael Thoss, Kathy L. Sorge, Ricard Gelabert<\/strong>, Xavier Gim\u00e9nez, William H. Miller<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

2000 9 art\u00edculos<\/span><\/h2>\n\n\n\n
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Chemical Physics Letters 2000, 328, 83-89<\/p>\n\n\n\n

A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in the S-0 state<\/h3>\n\n\n\n

Juan Angel Organero, Irene Garc\u0131\u0301a-Ochoa, Miquel Moreno<\/strong>, Jos\u00e9 Maria Lluch<\/strong>, Luc\u0131\u0301a Santos, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Comput. Chem. 2000, 21, 607-625<\/p>\n\n\n\n

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions<\/h3>\n\n\n\n

Jordi Vill\ufffd, J\ufffdrg Bentzien, \ufffdngels Gonz\ufffdlez-Lafont, Jos\ufffd M. Lluch<\/strong>, Juan Bertran, Arieh Warshel<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2000, 104, 7898-7905<\/p>\n\n\n\n

Nuclear dynamics discrete variable representation study of the equilibrium isotope effect on H-2 binding in M(eta(2)-H-2)L-n complexes: An effective theoretical way to account for anharmonicity<\/h3>\n\n\n\n

Laia Torres, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2000, 324, 81-87<\/p>\n\n\n\n

On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization<\/h3>\n\n\n\n

Abderrazzak Douhal, Miquel Moreno<\/strong>, Jos\u00e9 Maria Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 2000, 324, 75-80<\/p>\n\n\n\n

On the theoretical reports on 7-azaindole base-pair phototautomerization<\/h3>\n\n\n\n

Abderrazzak Douhal, Miquel Moreno<\/strong>, Jos\u00e9 Maria Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2000, 103, 231-233<\/p>\n\n\n\n

Perspective on \u00abOn the theory of oxidation-reduction reactions involving electron transfer. I\u00bb – Marcus RA (1956) J Chem Phys 24 : 966-978<\/h3>\n\n\n\n

Jos\ufffd M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2000, 104, 8424-8431<\/p>\n\n\n\n

Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics<\/h3>\n\n\n\n

Juan Angel Organero, Miquel Moreno<\/strong>, Luc\u00eda Santos, Jos\u00e9 Maria Lluch<\/strong>, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Organometallics 2000, 19, 3654-3663<\/p>\n\n\n\n

Structure and dynamics of [Nb(eta(C5H4SiMe3)-C-5)(2)(eta(2)-H2BR2)] (R-2 = O2C6H4, C8H14, H-2) complexes. A combined experimental and theoretical study<\/h3>\n\n\n\n

Antonio Anti\u00f1olo, Fernando Carrillo-Hermosilla, Juan Fern\u00e1ndez-Baeza, Santiago Garc\u00eda-Yuste, Antonio Otero, Ana Mar\u00eda Rodr\u00edguez, Javier S\u00e1nchez-Prada, Elena Villase\u00f1or, Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 2000, 104, 10321-10327<\/p>\n\n\n\n

A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Xavier Gim\u00e9nez, Michael Thoss, Haobin Wang, William H. Miller<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1999 10 art\u00edculos<\/span><\/h2>\n\n\n\n
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Int. J. Quant. Chem. 1999, 75, 231-243<\/p>\n\n\n\n

Molecular Dynamics Simulations Can Reproduce the Subtle Differences in NADP and NHDP Binding to Isocitrate Dehydrogenase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Peter A. Kollman<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 1999, 241, 155-166<\/p>\n\n\n\n

A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+)<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u0131\u0301 Lled\u00f3s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1999, 121, 9198-9207<\/p>\n\n\n\n

Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM\/MM study<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1999, 103, 6251-6256<\/p>\n\n\n\n

DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight<\/h3>\n\n\n\n

V\u00edctor Guallar, Abderrazzak Douhal, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Comput. Chem. 1999, 20, 1685-1692<\/p>\n\n\n\n

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling<\/h3>\n\n\n\n

Laura Masgrau, \ufffdngels Gonz\ufffdlez-Lafont, Jos\ufffd M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 1999, 246, 103-113<\/p>\n\n\n\n

Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study<\/h3>\n\n\n\n

Juan J. Paz, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1999, 103, 1044-1053<\/p>\n\n\n\n

Mechanism of the gas-phase HO+H2O -> H2O+OH reaction and several associated isotope exchange reactions: A canonical variational transition state theory plus multidimensional tunneling calculation<\/h3>\n\n\n\n

Laura Masgrau, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1999, 103, 5301-5306<\/p>\n\n\n\n

Proton-transfer reaction in isolated and water-complexed 8-hydroxyimidazo[1,2-a]pyridine in the S-0 and S-1 electronic states. A theoretical study<\/h3>\n\n\n\n

Juan Angel Organero, Abderrazzak Douhal, Luc\u00eda Santos, Ernesto Mart\u00ednez-Ataz, V\u00edctor Guallar, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chem. Eur. J. 1999, 5, 1166-1171<\/p>\n\n\n\n

Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides<\/h3>\n\n\n\n

Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1999, 103, 5061-5074<\/p>\n\n\n\n

Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -> C2H5<\/h3>\n\n\n\n

Jordi Vill\u00e0, Jos\u00e9 C. Corchado, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1998 13 art\u00edculos<\/span><\/h2>\n\n\n\n
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The Journal of Chemical Physics 1998, 108, 8114-8122<\/p>\n\n\n\n

A theoretical study of the isotope effects on the fluorescence excitation spectrum of 5-aminotropolone<\/h3>\n\n\n\n

Juan J. Paz, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1998, 102, 3977-3984<\/p>\n\n\n\n

Ab initio study of nitromethane deprotonation by (OH)(-)center dot nH(2)O clusters<\/h3>\n\n\n\n

Dario Bek\u0161ic, Juan Bertr\u00e1n, Jos\u00e9 M. Lluch<\/strong>, James T. Hynes<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Can. J. Chem. 1998, 76, 1027-1032<\/p>\n\n\n\n

Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study<\/h3>\n\n\n\n

Silvia \u00c1lvarez-Santos, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1998, 120, 8168-8176<\/p>\n\n\n\n

Effect of the spinning motion of the dihydrogen ligand on the properties of an elongated dihydrogen complex. A theoretical study of the trans-[Os(H center dot center dot center dot H)C1(H2PCH2CH2PH2)(2)](+) complex<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1998, 120, 5559-5567<\/p>\n\n\n\n

Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -> C2H5: Variable scaling of external correlation energy for association reactions<\/h3>\n\n\n\n

Jordi Vill\u00e0, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1998, 120, 12141-12142<\/p>\n\n\n\n

Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin<\/h3>\n\n\n\n

Jordi Vill\u00e0, Jos\u00e9 C. Corchado, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 1998, 228, 1-7<\/p>\n\n\n\n

On the localization of the electronic excitation in supramolecules built up by equivalent units linked by hydrogen bonds<\/h3>\n\n\n\n

V\u0131\u0301ctor Guallar, Miquel Moreno<\/strong>, Jos\u00e9 M Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Ber Bunsenges Phys Chem 1998, 102, 354-358<\/p>\n\n\n\n

On the unexpected isotope effect on the exchange coupling constant in partially deuterated transition-metal trihydride complexes<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1998, 102, 10715-10722<\/p>\n\n\n\n

Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction<\/h3>\n\n\n\n

J. Espinosa-Garc\u00eda, E. L. Coiti\u00f1o, A. Gonz\u00e1lez Lafont<\/strong>, J. M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1998, 120, 10203-10209<\/p>\n\n\n\n

Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Ricard Gelabert<\/strong>, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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<\/div>\n<\/div>\n\n\n\n

Inorg. Chem. 1998, 37, 2334-2339<\/p>\n\n\n\n

Theoretical study of the effect of a Lewis acid on hydrogen exchange coupling in a trihydride metallocene: The Cp2NbH3.AlH3 system<\/h3>\n\n\n\n

Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

New J. Chem. 1998, 22, 319-326<\/p>\n\n\n\n

Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A<\/h3>\n\n\n\n

Silvia \u00c1lvarez-Santos, \u00c0ngels Gonz\u00e1lez Lafont<\/strong>, Jose\u00b4 M. Lluch<\/strong>, Baldomero Oliva, Francesc X. Avile\u00b4s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1998, 102, 3420-3428<\/p>\n\n\n\n

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer<\/h3>\n\n\n\n

Angels Gonz\u00e1lez Lafont<\/strong>, Jordi Vill\u00e0, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n, Rozeanne Steckler, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1997 12 art\u00edculos<\/span><\/h2>\n\n\n\n
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Angewandte Chemie 1997, 109, 259-261<\/p>\n\n\n\n

Lewis-S\u00e4uren beg\u00fcnstigen die Umwandlung eines Metallocentrihydrids in einen Diwasserstoffkomplex und die H2-Freisetzung aus ihm: das System [Cp2NbH3] + BH3<\/h3>\n\n\n\n

Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Angew. Chem. Int. Ed. Engl. 1997, 36, 265-266<\/p>\n\n\n\n

Dihydrogen formation in a trihydride metallocene and its elimination, both assisted by Lewis acids: The [Cp(2)NbH(3)]+BH3 system<\/h3>\n\n\n\n

Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1997, 119, 9840-9847<\/p>\n\n\n\n

Elongated dihydrogen complexes: A combined electronic DFT plus nuclear dynamics study of the [Ru(H center dot center dot center dot H)(C5H5)(H2PCH2PH2)](+) complex<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1997, 101, 8727-8733<\/p>\n\n\n\n

Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond?<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Ricard Gelabert<\/strong>, Angels Gonz\u00e1lez Lafont<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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\n

Can. J. Chem. 1997, 75, 1229-1233<\/p>\n\n\n\n

Isotope effects on the reaction of proton transfer to benzene anions in ethanol<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. A 1997, 101, 3880-3886<\/p>\n\n\n\n

On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1997, 107, 6275-6282<\/p>\n\n\n\n

On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study<\/h3>\n\n\n\n

Juan J. Paz, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Organometallics 1997, 16, 3805-3814<\/p>\n\n\n\n

Structure and dynamics of LRh\u00bbH-4\u00bb (L=Cp, Tp) systems. A theoretical study<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Agust\u00ed Lled\u00f3s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1997, 119, 6107-6114<\/p>\n\n\n\n

Synthesis and spectroscopic properties of dihydrogen isocyanide niobocene [Nb(eta(5)-C5H4SiMe3)(2)(eta(2)-H-2)(CNR)](+) complexes. Experimental and theoretical study of the blocked rotation of a coordinated dihydrogen<\/h3>\n\n\n\n

Antonio Anti\u00f1olo, Fernando Carrillo-Hermosilla, Mariano Fajardo, Santiago Garcia-Yuste, Antonio Otero, Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1997, 119, 1081-1086<\/p>\n\n\n\n

Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds<\/h3>\n\n\n\n

Mireia Garcia-Viloca<\/strong>, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Molecular Physics 1997, 92, 393-398<\/p>\n\n\n\n

Theoretical study of the unimolecular dissociation of the acetone cation radical<\/h3>\n\n\n\n

By MARIA DOLORES CENO, ANGELS GONZALEZ-LAFONT<\/strong>, JOSE M. LLUCH and JUAN BERTRAN<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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The Journal of Chemical Physics 1997, 107, 7266-7274<\/p>\n\n\n\n

Understanding the activation energy trends for the C2H4+OH->C2H4OH reaction by using canonical variational transition state theory<\/h3>\n\n\n\n

Jordi Vill\u00e0, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Jos\u00e9 C. Corchado, Joaqu\u0131\u0301n Espinosa-Garc\u0131\u0301a<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1996 10 art\u00edculos<\/span><\/h2>\n\n\n\n
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J. Phys. Chem. 1996, 100, 19789-19794<\/p>\n\n\n\n

H-atom transfer and rotational processes in the ground and first singlet excited electronic states of 2-(2′-hydroxyphenyl)oxazole derivatives: Experimental and theoretical studies<\/h3>\n\n\n\n

V\u00edctor Guallar, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Francisco Amat-Guerri, Abderrazzak Douhal<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Phys. Chem. 1996, 100, 19389-19397<\/p>\n\n\n\n

Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation<\/h3>\n\n\n\n

Jordi Vill\u00e0, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics 1996, 204, 419-427<\/p>\n\n\n\n

On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process?<\/h3>\n\n\n\n

Santiago Camanyes, Jos\u00e9M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Molecular Physics 1996, 89, 633-644<\/p>\n\n\n\n

On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme<\/h3>\n\n\n\n

JORDI VILL\u00c0, ANGELS GONZAL\u00c9Z-LAFONT, JOS\u00c9 M. LLUCH<\/strong>, JUAN BERTR\u00c1N<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Chemical Physics Letters 1996, 256, 370-376<\/p>\n\n\n\n

Theoretical study of molecular dynamics in model base pairs<\/h3>\n\n\n\n

Abderrazzak Douhal, Victor Guallar, Miquel Moreno<\/strong>, Jose Maria Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1996, 118, 4617-4621<\/p>\n\n\n\n

Theoretical study of the hydrogen exchange coupling in the metallocene trihydride complexes [(C5H5)(2)MH(3)](n+) (M=Mo, W, n=1; M=Nb, Ta, n=0)<\/h3>\n\n\n\n

Santiago Camanyes, Feliu Maseras, Miquel Moreno<\/strong>, Agust\u00ed Lled\u00f3s, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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New Journal of Chemistry 1996<\/p>\n\n\n\n

Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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Journal of Molecular Structure: THEOCHEM 1996, 371, 161-169<\/p>\n\n\n\n

Tunnelling paths for proton transfer reactions in solution. A discussion over a simplified model<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Soc., Faraday Trans. 1996, 92, 373-375<\/p>\n\n\n\n

alpha-bond cleavage upon electronic excitation of acetyl chloride – Study of CI single surfaces by full geometry optimization<\/h3>\n\n\n\n

Xavier Martin, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1996, 118, 5737-5744<\/p>\n\n\n\n

Are anion radicals nucleophiles and\/or outersphere electron donors? An ab initio study of the reaction of ethylene and formaldehyde anion radicals with methyl fluoride and chloride<\/h3>\n\n\n\n

Juan Bertran, Iluminada Gallardo, Miquel Moreno<\/strong>, Jean-Michel Sav\u00e9ant<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1995 6 art\u00edculos<\/span><\/h2>\n\n\n\n
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\n

The Journal of Chemical Physics 1995, 103, 353-359<\/p>\n\n\n\n

BIDIMENSIONAL TUNNELING SPLITTING IN THE (A)OVER-TILDE(1)B(2) AND (X)OVER-TILDE(1)A(1) STATES OF TROPOLONE<\/h3>\n\n\n\n

Juan J. Paz, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455<\/p>\n\n\n\n

CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION<\/h3>\n\n\n\n

Victor P\u00e9rez, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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J. Am. Chem. Soc. 1995, 117, 1069-1075<\/p>\n\n\n\n

QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN [(C2H5)IR(L)H-3](+) COMPLEXES (L=PH3, CO) – A COMBINED AB-INITIO TUNNELING DYNAMICS STUDY<\/h3>\n\n\n\n

Abdellah Jarid, Miquel Moreno<\/strong>, Agusti Lledos, Jose M. Lluch<\/strong>, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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Journal of Molecular Liquids 1995, 63, 77-88<\/p>\n\n\n\n

SOLVENT FLUCTUATIONS IN ELECTRON-TRANSFER PROCESSES<\/h3>\n\n\n\n

V\u00edctor P\u00e9rez, Jos\u00e9M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

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25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995<\/p>\n\n\n\n

Structures of the transition state in condensed phases<\/h3>\n<\/div>\n<\/div>\n\n\n\n
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J. Org. Chem. 1995, 60, 3814-3825<\/p>\n\n\n\n

TOPOLOGICALLY CONTROLLED COULOMBIC INTERACTIONS, A NEW TOOL IN THE DEVELOPING OF NOVEL REACTIVITY – PHOTOCHEMICAL AND ELECTROCHEMICAL CLEAVAGE OF PHENYL ALKYL ETHERS<\/h3>\n\n\n\n

Jorge Marquet, Eduard Cayon, Xavier Martin, Francisco Casado, Iluminada Gallardo, Miquel Moreno<\/strong>, Jose M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n\n\n\n\n

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Autor<\/p>\n<\/div>\n\n\n\n

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Lluch<\/a><\/div>\n\n\n\n
Gonz\u00e1lez Lafont<\/a><\/div>\n\n\n\n
Moreno<\/a><\/div>\n\n\n\n
Garcia-Viloca<\/a><\/div>\n\n\n\n
Gelabert<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
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2020s<\/p>\n<\/div>\n\n\n\n

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1985<\/a><\/div>\n\n\n\n
1984<\/a><\/div>\n\n\n\n
1983<\/a><\/div>\n\n\n\n
1982<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

1970s<\/p>\n<\/div>\n\n\n\n

\n
\n
1979<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

1994 9 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1994, 116, 10117-10123<\/p>\n\n\n\n

A MONTE-CARLO SIMULATION OF THE ELECTROCHEMICAL REDUCTION OF ALKYL-HALIDES IN WATER – ON THE VALIDITY OF MARCUS RELATIONSHIP<\/h3>\n\n\n\n

Victor Perez, Jose M. Lluch<\/strong>, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Xxiind Fatipec Congress, Vol 2 1994<\/p>\n\n\n\n

A THEORETICAL MODEL STUDY OF THE EPOXY SYSTEMS CURING MECHANISM<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

J Comput Chem 1994, 15, 125-131<\/p>\n\n\n\n

APPLICABILITY OF THE WKB METHOD IN ASYMMETRIC DOUBLE WELLS WITH DEGENERATE AND NONDEGENERATE MINIMA<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Tetrahedron 1994, 50, 6689-6694<\/p>\n\n\n\n

INTRAMOLECULAR HYDROGEN-BONDING IN PRIMARY HYDROXYL OF THYMINE 1-(1-DEOXY-BETA-D-PSICOFURANOSYL) NUCLEOSIDE<\/h3>\n\n\n\n

Xavier Martin, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Annie Grouiller<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

New Journal of Chemistry 1994<\/p>\n\n\n\n

ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N’-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Journal of Molecular Liquids 1994, 60, 147-160<\/p>\n\n\n\n

ON THE VALIDITY OF MARCUS RELATIONSHIP FOR DISSOCIATIVE ELECTRON-TRANSFER REACTIONS IN SOLUTION<\/h3>\n\n\n\n

Victor P\u00e9rez, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1994, 72, 2077-2083<\/p>\n\n\n\n

ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A – A THEORETICAL-STUDY<\/h3>\n\n\n\n

Silvia Alvarez-Santos, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Baldomero Oliva, Francesc X. Avil\u00e9s<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Phys. Chem. 1994, 98, 7858-7861<\/p>\n\n\n\n

THE ANOMALOUS ISOTOPE EFFECT FOR THE ADDITION OF PROTIUM AND MUONIUM TO PYRAZINE – A THEORETICAL-STUDY<\/h3>\n\n\n\n

Ricard Gelabert<\/strong>, Miquel Moreno<\/strong>, Jose M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Abstracts of Papers of the American Chemical Society 1994<\/p>\n\n\n\n

TRANSITION-STATE STRUCTURES – FROM GAS-PHASE TO SOLUTION<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1993 7 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Phys. Chem. 1993, 97, 12186-12188<\/p>\n\n\n\n

A CL-ALL-SINGLE-EXCITATIONS STUDY OF NORRISH TYPE-I PROCESS IN ACETYL-CHLORIDE<\/h3>\n\n\n\n

Xavier Martin, Miquel Moreno<\/strong>, Jose M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
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\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1993, 115, 5861-5862<\/p>\n\n\n\n

AB-INITIO CALCULATIONS OF THE QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN THE [(C5H5)IR(PH3)H3]+ COMPLEX<\/h3>\n\n\n\n

Abdellah Jarid, Miquel Moreno<\/strong>, Agusti Lledos, Jose M. Lluch<\/strong>, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1993, 87-90<\/p>\n\n\n\n

CARBON OXYGEN ALKYL ETHER FRAGMENTATION IN THE RADICAL-ANIONS OF PHENYL AND NITROPHENYL METHYL ETHERS – AN AM1 STUDY<\/h3>\n\n\n\n

Xavier Martin, Jorge Marquet, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

New Journal of Chemistry 1993<\/p>\n\n\n\n

MONTE-CARLO SIMULATIONS OF THE TRIPOSITIVE LANTHANIDE IONS IN AQUEOUS-SOLUTION<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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\n
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\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1993, 115, 7806-7817<\/p>\n\n\n\n

DIRECT DYNAMICS CALCULATION OF THE KINETIC ISOTOPE EFFECT FOR AN ORGANIC HYDROGEN-TRANSFER REACTION, INCLUDING CORNER-CUTTING TUNNELING IN 21 DIMENSIONS<\/h3>\n\n\n\n

Yi Ping Liu, Da Hong Lu, Angels Gonzalez Lafont<\/strong>, Donald G. Truhlar, Bruce C. Garrett<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Abstracts of Papers of the American Chemical Society 1993<\/p>\n\n\n\n

MODELING THE DYNAMICS OF CHEMICAL-REACTIONS – COMPARISON OF THEORY AND EXPERIMENT<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Computer Physics Communications 1993, 75, 143-159<\/p>\n\n\n\n

MORATE – A PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY<\/h3>\n\n\n\n

Thanh N. Truong, Da-hong Lu, Gillian C. Lynch, Yi-Ping Liu, Vasilios S. Melissas, James J.P. Stewart, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Angels Gonzalez Lafont<\/strong>, Sachchida N. Rai, Gene C. Hancock, Tomi Joseph, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1992 15 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Chemical Physics 1992, 159, 99-107<\/p>\n\n\n\n

A SEMICLASSICAL SIMULATION FOR TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics 1992, 165, 41-46<\/p>\n\n\n\n

ABINITIO STUDY OF THE NH3+OH REACTION<\/h3>\n\n\n\n

Xavier Gim\u00e9nez, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1992, 97, 6469-6471<\/p>\n\n\n\n

ABINITIO STUDY ON THE EFFECT OF ATTACHING A HYDROGEN MOLECULE TO THE (H5O2)+ ION CLUSTER<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1992, 70, 1640-1644<\/p>\n\n\n\n

INTRAMOLECULAR HYDROGEN-BONDING IN RIBONUCLEOSIDE SUGAR HYDROXYLS – AN ABINITIO STUDY<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J Comput Chem 1992, 13, 1057-1065<\/p>\n\n\n\n

MONTE-CARLO SIMULATION OF THE DIABATIC FREE-ENERGY CURVES FOR A DISSOCIATIVE ELECTRON-TRANSFER REACTION IN A POLAR-SOLVENT<\/h3>\n\n\n\n

Victor P\u00e9rez, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Journal of Molecular Structure-Theochem 1992<\/p>\n\n\n\n

ON THE USE OF DIFFUSE FUNCTIONS FOR DESCRIBING DISSOCIATIVE ELECTRON-TRANSFER REACTIONS<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

J. Chem. Soc., Faraday Trans. 1992, 88, 3537-3540<\/p>\n\n\n\n

PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES – A MONTE-CARLO SIMULATION<\/h3>\n\n\n\n

Sebasti\u00e1n Galera, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624<\/p>\n\n\n\n

THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE<\/h3>\n\n\n\n

Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1992, 70, 100-106<\/p>\n\n\n\n

THE ROLE OF COUPLING IN INTRAMOLECULAR PROTON-TRANSFER REACTIONS – THE HYDROGEN OXALATE ANION AS AN EXAMPLE<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 Mar\u00eda Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics Letters 1992, 196, 73-78<\/p>\n\n\n\n

THE USE OF OPTIMIZED TUNNELING PATHS WITHIN A MODEL BASED ON CLASSICAL TRAJECTORIES<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
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\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1992, 114, 2072-2076<\/p>\n\n\n\n

TUNNELING DYNAMICS IN ISOTOPICALLY SUBSTITUTED MALONALDEHYDE – COMPARISON BETWEEN SYMMETRICAL AND ASYMMETRIC SPECIES<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jose M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Abstracts of Papers of the American Chemical Society 1992<\/p>\n\n\n\n

DIRECT DYNAMICS CALCULATIONS WITH NDDO MOLECULAR-ORBITAL THEORY<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Abstracts of Papers of the American Chemical Society 1992<\/p>\n\n\n\n

TEMPERATURE, KINETIC-ENERGY, AND ISOTOPE DEPENDENCES OF RATE CONSTANTS FOR THE REACTION OF CL- WITH CH(D)3BR<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

Acs Symposium Series 1992<\/p>\n\n\n\n

VARIATIONAL TRANSITION-STATE THEORY WITH MULTIDIMENSIONAL, SEMICLASSICAL, GROUND-STATE TRANSMISSION COEFFICIENTS – APPLICATIONS TO SECONDARY DEUTERIUM KINETIC ISOTOPE EFFECTS IN REACTIONS INVOLVING METHANE AND CHLOROMETHANE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1992, 114, 9576-9583<\/p>\n\n\n\n

DISSOCIATIVE ELECTRON-TRANSFER – ABINITIO STUDY OF THE CARBON HALOGEN BOND REDUCTIVE CLEAVAGE IN METHYL AND PERFLUOROMETHYL HALIDES – ROLE OF THE SOLVENT<\/h3>\n\n\n\n

Juan Bertran, Iluminada Gallardo, Miquel Moreno<\/strong>, Jean Michel Saveant<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1991 11 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

J Comput Chem 1991, 12, 1165-1171<\/p>\n\n\n\n

A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER<\/h3>\n\n\n\n

Angels Gonz\u00e1lez\u2010Lafont, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

New Journal of Chemistry 1991<\/p>\n\n\n\n

ABINITIO STUDY OF THE REACTION BETWEEN CL4MO = CH2 AND ETHYLENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Theochem-Journal of Molecular Structure 1991<\/p>\n\n\n\n

ABINITIO STUDY OF THE REACTION BETWEEN CL4W=CH2 AND ETHYLENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

The Journal of Chemical Physics 1991, 94, 4352-4355<\/p>\n\n\n\n

AN ABINITIO STUDY OF THE COLLINEAR REACTION OF FE+(4F) AND FE+(6D) WITH H-2<\/h3>\n\n\n\n

M. Sodupe, J. M. Lluch<\/strong>, A. Oliva, F. Illas, J. Rubio<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Anales De Quimica 1991<\/p>\n\n\n\n

STRUCTURE-REACTIVITY RELATIONSHIP IN ANTIAROMATIC ANNULENONES – THEORETIC CALCULATIONS AND EMPIRIC RESULTS<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1991, 113, 8970-8972<\/p>\n\n\n\n

USE OF INTRAMOLECULAR COULOMBIC INTERACTIONS TO ACHIEVE IMPOSSIBLE REACTIONS – PHOTOCHEMICAL CLEAVAGE OF 4-NITROPHENYL ETHERS<\/h3>\n\n\n\n

Eduard Cayon, Jorge Marquet, Jose M. Lluch<\/strong>, Xavier Martin<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Phys. Chem. 1991, 95, 4618-4627<\/p>\n\n\n\n

DIRECT DYNAMICS CALCULATIONS WITH NEGLECT OF DIATOMIC DIFFERENTIAL-OVERLAP MOLECULAR-ORBITAL THEORY WITH SPECIFIC REACTION PARAMETERS<\/h3>\n\n\n\n

Angels Gonzalez Lafont<\/strong>, Thanh N. Truong, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1991, 95, 8875-8894<\/p>\n\n\n\n

INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY – PRACTICAL METHODS FOR ESTIMATING VARIATIONAL TRANSITION-STATE PROPERTIES AND TUNNELING CONTRIBUTIONS TO CHEMICAL-REACTION RATES FROM ELECTRONIC-STRUCTURE CALCULATIONS<\/h3>\n\n\n\n

Angels Gonzalez Lafont<\/strong>, Thanh N. Truong, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1991, 94, 5544-5558<\/p>\n\n\n\n

MOLECULAR MODELING OF SOLVATION – CL-(D2O)<\/h3>\n\n\n\n

Xin Gui Zhao, Angels Gonzalez Lafont<\/strong>, Donald G. Truhlar, Rozeanne Steckler<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1991, 113, 9404-9405<\/p>\n\n\n\n

TEMPERATURE-DEPENDENCE OF THE KINETIC ISOTOPE EFFECT FOR A GAS-PHASE SN2 REACTION – CL- + CH3BR<\/h3>\n\n\n\n

A. A. Viggiano, John Paschkewitz, Robert A. Morris, John F. Paulson, Angels Gonzalez Lafont<\/strong>, Donald G. Truhlar<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1991, 1437-1443<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE OXIDATION MECHANISM OF AROMATIC-AMINES<\/h3>\n\n\n\n

Daniel Larumbe, Miquel Moreno<\/strong>, Iluminada Gallardo, Juan Bertr\u00e1n, Claude P. Andrieux<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1990 11 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

The Journal of Chemical Physics 1990, 92, 2478-2480<\/p>\n\n\n\n

ABINITIO STUDY OF THE GROUND AND LOW-LYING STATES OF FEH<\/h3>\n\n\n\n

M. Sodupe, J. M. Lluch<\/strong>, A. Oliva, F. Illas, J. Rubio<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1990, 93, 5685-5692<\/p>\n\n\n\n

BIDIMENSIONAL TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION – A COMPARATIVE-STUDY<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Faraday Trans. 1990, 86, 241-245<\/p>\n\n\n\n

CANONICAL VARIATIONAL TRANSITION-STATE COMPARATIVE-STUDY FOR LI+ + H2O-][LI.(H2O)]+, NA+ + H2O-][NAT.(H2O)]+, K+ + H2O-][K+.(H2O)]+ ASSOCIATION REACTIONS<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics 1990, 148, 77-83<\/p>\n\n\n\n

COMPARISON BETWEEN INTRAMOLECULAR PROTON TRANSFERS INVOLVING THE CARBOXYLATE AND ALKOXIDE GROUPS<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Theochem-Journal of Molecular Structure 1990<\/p>\n\n\n\n

MNDO STUDY OF THE RADICAL-ADDITION OF HYDROGEN HALIDES TO ETHYLENE AND PROPENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
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\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Org. Chem. 1990, 55, 3303-3310<\/p>\n\n\n\n

ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES – A MECHANISTIC AND THEORETICAL-STUDY<\/h3>\n\n\n\n

Albert Cantos, Jorge Marquet, Marcial Moreno-Manas<\/strong>, Angels Gonzalez Lafont<\/strong>, Jose M. Lluch<\/strong>, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1990, 68, 666-673<\/p>\n\n\n\n

REACTION-MECHANISM OF 1,2-HYDROGEN MIGRATION OF HYDROGEN-PEROXIDE<\/h3>\n\n\n\n

Enric Bosch, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1990, 112, 3868-3874<\/p>\n\n\n\n

SYMMETRIC INTRAMOLECULAR PROTON TRANSFERS BETWEEN OXYGEN-ATOMS IN ANIONIC SYSTEMS – AN ABINITIO STUDY<\/h3>\n\n\n\n

Enric Bosch, Jose M. Lluch<\/strong>, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics 1990, 141, 379-392<\/p>\n\n\n\n

THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS<\/h3>\n\n\n\n

M.Nat\u00e1lia D.S. Cordeiro, Jos\u00e9 A.N.F. Gomes, Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 Maria Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Abstracts of Papers of the American Chemical Society 1990<\/p>\n\n\n\n

DIRECT DYNAMICS OF SN2 REACTIONS USING VARIATIONAL TRANSITION-STATE THEORY AND SEMIEMPIRICAL MOLECULAR-ORBITAL THEORIES<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Chemical Physics Letters 1990, 171, 475-479<\/p>\n\n\n\n

ON THE TAUTOMERIZATION REACTION 2-PYRIDONE-REVERSIBLE-2-HYDROXYPYRIDINE – AN ABINITIO STUDY<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, William H. Miller<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1989 8 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

J. Chem. Soc., Faraday Trans. 1 1989, 85, 1207<\/p>\n\n\n\n

EFFECT OF SOLVENT FLUCTUATIONS IN THE ELECTRON-TRANSFER PROCESS BETWEEN 2 FE+ IONS<\/h3>\n\n\n\n

Angels Gonz\u00e1lez Lafont<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

The Journal of Chemical Physics 1989, 90, 6436-6442<\/p>\n\n\n\n

GROUND AND LOW-LYING STATES OF FEH+ AS DERIVED FROM ABINITIO SELF-CONSISTENT FIELD AND CONFIGURATION-INTERACTION CALCULATIONS<\/h3>\n\n\n\n

M. Sodupe, J. M. Lluch<\/strong>, A. Oliva, F. Illas, J. Rubio<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics Letters 1989, 160, 543-548<\/p>\n\n\n\n

INTRINSIC REACTION COORDINATE CALCULATIONS FOR REACTION PATHS POSSESSING BRANCHING POINTS<\/h3>\n\n\n\n

Enric Bosch, Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Phys. Chem. 1989, 93, 4677-4682<\/p>\n\n\n\n

ON CONSTRAINING SOLVENT MOLECULE DISPLACEMENTS IN ELECTRON-TRANSFER REACTIONS – A CRITICAL DISCUSSION<\/h3>\n\n\n\n

A. Gonzalez Lafont<\/strong>, J. M. Lluch<\/strong>, A. Oliva, J. Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Am. Chem. Soc. 1989, 111, 829-835<\/p>\n\n\n\n

THEORETICAL-STUDY OF SOLVATION EFFECTS ON CHEMICAL-REACTIONS – A COMBINED QUANTUM CHEMICAL MONTE-CARLO STUDY OF THE MEYER-SCHUSTER REACTION-MECHANISM IN WATER<\/h3>\n\n\n\n

Orlando Tapia, J. M. Lluch<\/strong>, R. Cardenas, J. Andres<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

Organometallics 1989, 8, 1837-1841<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE CONFORMATIONAL PREFERENCES IN THE CL4W=CH2 COMPLEX<\/h3>\n\n\n\n

Mariona Sodupe, Jose M. Lluch<\/strong>, Antonio Oliva, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Org. Chem. 1989, 54, 5487-5491<\/p>\n\n\n\n

A MOLECULAR-ORBITAL STUDY OF PHENYLCARBENE AND DIPHENYLCARBENE<\/h3>\n\n\n\n

J. J. Dannenberg, Laura K. Vinson, M. Moreno<\/strong>, J. Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1989, 2017-2021<\/p>\n\n\n\n

ELECTRONIC REDUCTION OF HALOAROMATIC COMPOUNDS – A THEORETICAL-STUDY<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Iluminada Gallardo, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1988 13 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Tetrahedron 1988, 44, 7621-7625<\/p>\n\n\n\n

A THEORETICAL-STUDY OF HYDROGEN-ATOM ABSTRACTION BY METHYL RADICAL<\/h3>\n\n\n\n

J.M Lluch<\/strong>, J Bertran, J.J Dannenberg<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Theochem-Journal of Molecular Structure 1988<\/p>\n\n\n\n

A THEORETICAL-STUDY OF THE REACTION OF FE+(6D) WITH H-2<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1988<\/p>\n\n\n\n

ABINITIO STUDY OF THE MECHANISM OF THE EXCHANGE-REACTION H+CH3F<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Theochem-Journal of Molecular Structure 1988<\/p>\n\n\n\n

AN AM1 STUDY OF THE PREFERENTIAL SOLVATION OF AMMONIUM ION IN AMMONIA WATER MIXTURES<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Int J of Quantum Chemistry 1988, 33, 77-85<\/p>\n\n\n\n

ANALYTICAL POTENTIALS FROM ABINITIO CALCULATIONS FOR THE FE+-H2O AND FE-DEGREES-H2O SYSTEMS<\/h3>\n\n\n\n

A. Gonz\u00e1lez\u2010Lafont, J. M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Revista Portuguesa de Qu\u00edmica 1988<\/p>\n\n\n\n

An interaction potential for the Cu0 – H2O system. Application to a Monte Carlo simulation<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Spectrochimica Acta Part A: Molecular Spectroscopy 1988, 44, 1427-1434<\/p>\n\n\n\n

EXCITED-STATES AND ELECTRONIC-SPECTRA OF MONOSUBSTITUTED BENZENES – AN AM1 STUDY<\/h3>\n\n\n\n

A. Gonz\u00e1lez Lafont<\/strong>, J.M. Lluch<\/strong>, J. Bertr\u00e1n, J. Marquet<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J Comput Chem 1988, 9, 819-826<\/p>\n\n\n\n

HYDRATION OF FE+ – A MONTE-CARLO SIMULATION OF WATER CLUSTERS AND OF A DILUTE AQUEOUS-SOLUTION<\/h3>\n\n\n\n

A. Gonz\u00e1lez\u2010Lafont, J. M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n
\n
\n
\"\"<\/figure>\n<\/div>\n\n\n\n
<\/div>\n<\/div>\n\n\n\n

J. Phys. Chem. 1988, 92, 4180-4184<\/p>\n\n\n\n

REACTIONS OF SINGLET AND TRIPLET METHYLENE WITH A C-H BOND OF ETHYLENE – AN ABINITIO STUDY<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Jose M. Lluch<\/strong>, Antonio Oliva, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Revista Portuguesa de Qu\u00edmica 1988<\/p>\n\n\n\n

Solvation effects on chemical reactions: From quantum chemistry to statistical mechanical simulations<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

J. Chem. Soc., Faraday Trans. 2 1988, 84, 693-704<\/p>\n\n\n\n

THE CU+-H2O INTERACTION POTENTIAL AND ITS APPLICATION TO THE STUDY OF [CU(H2O)N]+ CLUSTERS AT DIFFERENT TEMPERATURES<\/h3>\n\n\n\n

M. Nat\u00e1lia, D. S. Cordeiro, Jos\u00e9 A. N. F. Gomes, Angels Gonz\u00e0lez-Lafont, Jos\u00e9 Maria Lluch<\/strong>, Ant\u00f3nio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Theochem-Journal of Molecular Structure 1988<\/p>\n\n\n\n

THE REACTIVITY OF TRIPLET CARBENES – AN ABINITIO STUDY<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Theochem-Journal of Molecular Structure 1988<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE ADDITION OF BROMINE ATOMS TO MONOSUBSTITUTED AND DISUBSTITUTED-DERIVATIVES OF ETHYLENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1987 8 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Chemical Physics 1987, 111, 241-247<\/p>\n\n\n\n

A MONTE-CARLO SIMULATION OF FE-2+ AQUEOUS SOLVATION<\/h3>\n\n\n\n

A. Gonz\u00e1lez Lafont<\/strong>, J.M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1987, 65, 1995-1999<\/p>\n\n\n\n

A THEORETICAL INSIGHT INTO THE INSERTION REACTION OF SINGLET METHYLENE TO THE HYDROGEN MOLECULE<\/h3>\n\n\n\n

M. Ortega, J. M. Lluch<\/strong>, A. Oliva, J. Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Journal De Chimie Physique Et De Physico-Chimie Biologique 1987<\/p>\n\n\n\n

AN ABINITIO STUDY OF HYDROGEN ABSTRACTION REACTIONS BY FLUORINE AND CHLORINE ATOMS<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

J. Chem. Soc., Perkin Trans. 2 1987, 211-213<\/p>\n\n\n\n

HYDROGEN ABSTRACTION FROM METHANE AND ITS FLUORO DERIVATIVES BY METHYL RADICALS<\/h3>\n\n\n\n

Emma W\u00fcnsch, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Can. J. Chem. 1987, 65, 2774-2778<\/p>\n\n\n\n

THE EFFECT OF ELECTRON-PAIR DONOR SOLVENTS ON METHYLENE REACTIVITY<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Tetrahedron 1987, 43, 351-360<\/p>\n\n\n\n

THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTIONS OF 4,5-DINITROVERATROLE WITH AMINES – PHOTOREDUCTIONS OF AROMATIC DINITROCOMPOUNDS<\/h3>\n\n\n\n

Jorge Marquet, Marcial Moreno-Ma\u00f1as<\/strong>, Adelina Vallribera, Albert Virgili, Joan Bertran, Angels Gonzalez Lafont<\/strong>, Jose MXXX Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1987<\/p>\n\n\n\n

THEORETICAL INTERPRETATION OF THE SOLVENT EFFECT ON THE BASICITY OF 4-SUBSTITUTED PYRIDINES<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 1987, 219, 197-208<\/p>\n\n\n\n

ON THE ELECTROREDUCTION MECHANISM OF HALOBENZENES .1. A QUANTUM CHEMICAL APPROACH<\/h3>\n\n\n\n

Juan Casado, Iluminada Gallardo, Miquel Moreno<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1986 5 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Int J of Quantum Chemistry 1986, 30, 663-670<\/p>\n\n\n\n

AN INTERMOLECULAR POTENTIAL FUNCTION FOR THE FE(II)-H2O SYSTEM FROM ABINITIO CALCULATIONS<\/h3>\n\n\n\n

A. Gonz\u00e0lez\u2010Lafont, J. M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Studia Chemica 1986<\/p>\n\n\n\n

Estudio te\u00f3rico de la reactividad de los carbenos<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1986<\/p>\n\n\n\n

THE CORRELATION-ENERGY AND THE REACTION-MECHANISM OF 1,3-DIPOLAR CYCLOADDITIONS<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Int J of Quantum Chemistry 1986, 29, 1373-1382<\/p>\n\n\n\n

THEORETICAL-STUDY OF SEVERAL FE(H2O)N2+ CLUSTERS AT DIFFERENT TEMPERATURES<\/h3>\n\n\n\n

A. Gonz\u00e1alez\u2010Lafont, J. M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1gn<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1986, 183<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE DEPENDENCE ON SUBSTRATE OF THE REACTIVITY OF CARBENES<\/h3>\n\n\n\n

Miguel Moreno<\/strong>, Jos\ufffd M. Lluch<\/strong>, Antonio Oliva, Juan Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1985 4 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Butllet\u00ed de la Societat Catalana de Ci\u00e8ncies 1985<\/p>\n\n\n\n

El dissolvent, medi o reactiu?<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

The Journal of Chemical Physics 1985, 83, 3970-3982<\/p>\n\n\n\n

SOLVENT EFFECTS ON CHEMICAL-REACTION PROFILES .1. MONTE-CARLO SIMULATION OF HYDRATION EFFECTS ON QUANTUM CHEMICALLY CALCULATED STATIONARY STRUCTURES<\/h3>\n\n\n\n

O. Tapia, J. M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

J. Chem. Soc., Perkin Trans. 2 1985, 131-134<\/p>\n\n\n\n

THE LOCATION OF TRANSITION-STATES FOR THE ADDITION OF SINGLET METHYLENE TO SUBSTITUTED ETHYLENES<\/h3>\n\n\n\n

Miguel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics 1985, 100, 33-37<\/p>\n\n\n\n

THE REACTIVITY OF SINGLET CARBENES – AN ABINITIO STUDY<\/h3>\n\n\n\n

Miquel Moreno<\/strong>, Jos\u00e9 M. Lluch<\/strong>, Antonio Oliva, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1984 7 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Theochem-Journal of Molecular Structure 1984<\/p>\n\n\n\n

ABINITIO STUDY OF THE SOLVENT EFFECT ON THE BASICITY OF METHYLAMINES<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Tetrahedron Letters 1984, 25, 4147-4150<\/p>\n\n\n\n

NITROPHENYL ETHERS AS POSSIBLE PHOTOAFFINITY LABELS – THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTION REVISITED<\/h3>\n\n\n\n

J. Cervel\u00f3, M. Figueredo, J. Marquet, M. Moreno-Manas<\/strong>, J. Bertr\u00e1n, J.M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Chemical Physics Letters 1984, 106, 232-236<\/p>\n\n\n\n

SOLVENT EFFECT IN THE WALDEN INVERSION REACTIONS<\/h3>\n\n\n\n

J. Jaume, J.M. Lluch<\/strong>, A. Oliva, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Journal of Molecular Structure: THEOCHEM 1984, 107, 227-232<\/p>\n\n\n\n

THE MECHANISM OF THE METHYLENE ADDITION TO ETHYLENE<\/h3>\n\n\n\n

M. Moreno<\/strong>, J.M. Lluch<\/strong>, A. Oliva, J. Bertran<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Comptes Rendus De L Academie Des Sciences Serie Ii 1984<\/p>\n\n\n\n

THE MIGRATION OF SOLVENT MOLECULES IN NUCLEOPHILE SUBSTITUTION-REACTIONS<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Corrosion Science 1984, 24, 929-933<\/p>\n\n\n\n

THE USE OF QUANTUM-MECHANICS CALCULATIONS FOR THE STUDY OF CORROSION-INHIBITORS<\/h3>\n\n\n\n

J.M. Costa, J.M. Lluch<\/strong><\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1984<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE 1,3-DIPOLAR CYCLO-ADDITIONS OF NITRILE YLIDES<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1983 2 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Chemical Physics Letters 1983, 102, 317-320<\/p>\n\n\n\n

THE EFFECT OF THE CORRELATION-ENERGY ON THE MECHANISM OF THE DIELS-ALDER REACTION<\/h3>\n\n\n\n

M. Ortega, A. Oliva, J.M. Lluch<\/strong>, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1983<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE CYCLOADDITION OF CARBONYL YLIDE TO ACETYLENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1982 2 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

J. Chem. Soc., Perkin Trans. 2 1982, 1419-1423<\/p>\n\n\n\n

METHODOLOGICAL STRATEGY IN LOCATING TRANSITION-STATES – CYCLIZATION OF THE CARBONYL YLIDE CH2=O+-CH2- AND ITS CYCLOADDITION TO ETHYLENE<\/h3>\n\n\n\n

Jos\u00e9 M. Lluch<\/strong>, Juan Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\n
\n

Tetrahedron 1982, 38, 1847-1852<\/p>\n\n\n\n

THEORETICAL INTERPRETATION OF EXPERIMENTAL-DATA ON 1,3-DIPOLAR CYCLO-ADDITIONS<\/h3>\n\n\n\n

J.M. Lluch<\/strong>, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n\n\n\n

1979 2 art\u00edculos<\/span><\/h2>\n\n\n\n
\n
\n

Journal De Chimie Physique Et De Physico-Chimie Biologique 1979<\/p>\n\n\n\n

THEORETICAL-STUDY OF CYCLOADDITION OF YLIDES ON ETHYLENE<\/h3>\n<\/div>\n<\/div>\n\n\n\n
\n
\n

Tetrahedron 1979, 35, 2601-2606<\/p>\n\n\n\n

THEORETICAL-STUDY OF THE MECHANISM OF THE 1,3-DIPOLAR CYCLOADDITIONS<\/h3>\n\n\n\n

J.M. Lluch<\/strong>, J. Bertr\u00e1n<\/p>\n\n\n\n

Leer m\u00e1s \u2192<\/a><\/p>\n<\/div>\n<\/div>\n\n\n\n

\u2191 Elige otro a\u00f1o<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Producci\u00f3n cient\u00edfica del grupo Publicaciones de los investigadores principales 335 Dr. Josep M. Lluch L\u00f3pez Catedr\u00e1tico em\u00e9rito 169 Dra. \u00c0ngels Gonz\u00e1lez Lafont Catedr\u00e1tica 136 Dr. Miquel Moreno Ferrer Catedr\u00e1tico 393 Art\u00edculos del grupo 1979\u20132026 Autor 2020s 2010s 2000s 1990s 1980s 1970s 2026 3 art\u00edculos Protein Science. 2026;35:e70625 Omega-3 DHA as a blank canvas: A molecular […]<\/p>\n","protected":false},"author":2580,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-297","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/297","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/users\/2580"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/comments?post=297"}],"version-history":[{"count":38,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/297\/revisions"}],"predecessor-version":[{"id":3503,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/297\/revisions\/3503"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/media?parent=297"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}