{"id":263,"date":"2023-02-28T22:31:11","date_gmt":"2023-02-28T20:31:11","guid":{"rendered":"https:\/\/webs.uab.cat\/dmrqb\/josep-maria-lluch-lopez\/"},"modified":"2026-10-13T11:26:43","modified_gmt":"2026-10-13T09:26:43","slug":"josep-maria-lluch-lopez","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/molbiomed\/es\/josep-maria-lluch-lopez\/","title":{"rendered":"Josep Maria Lluch Lopez"},"content":{"rendered":"\n
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Catedr\u00e1tico em\u00e9rito<\/p>\n\n\n\n

\"ORCID\"<\/a>    \"ResearchGate\"<\/a><\/p>\n<\/div>\n\n\n\n

Jos\u00e9 Maria Lluch L\u00f3pez<\/strong> naci\u00f3 en Barcelona en 1955. Licenciado en Ciencias Qu\u00edmicas y Doctor en Ciencias Qu\u00edmicas por la Universitat Aut\u00f2noma de Barcelona (UAB) en 1977 y 1981, respectivamente. Profesor de la UAB en 1982. Catedr\u00e1tico de Qu\u00edmica F\u00edsica del Departamento de Qu\u00edmica de la UAB desde 1990. Director del Departamento de Qu\u00edmica de la UAB (1992-1996 y 2009-2013) y Delegado del Rector para Asuntos Acad\u00e9micos y Centros Adscritos de la UAB (2000-2002). Ha dirigido 32 Tesis Doctorales. Hasta el momento ha publicado 335 trabajos de investigaci\u00f3n. Dentro del campo de la Qu\u00edmica Te\u00f3rica, ha estado empleando durante muchos a\u00f1os diferentes aproximaciones din\u00e1micas para analizar m\u00faltiples fen\u00f3menos (estructurales, espectrosc\u00f3picos, cin\u00e9ticos y din\u00e1micos) en varias \u00e1reas de la Qu\u00edmica que solo pueden explicarse considerando tanto el movimiento electr\u00f3nico como el nuclear. A partir de la aproximaci\u00f3n de Born-Oppenheimer, se ha ocupado del problema din\u00e1mico a trav\u00e9s de la Mec\u00e1nica Cu\u00e1ntica utilizando dos v\u00edas equivalentes, la dependiente del tiempo y la independiente del tiempo. Ha introducido simplificaciones que conducen a m\u00e9todos semicl\u00e1sicos o incluso a la Din\u00e1mica Cl\u00e1sica. Bajo ciertas condiciones, ha sustituido el tratamiento estrictamente din\u00e1mico por la Teor\u00eda del Estado de Transici\u00f3n Variacional (VTST), con todas sus numerosas variantes. Ha trabajado en complejos de transici\u00f3n de polihidruro y dihidr\u00f3geno, reacciones qu\u00edmicas r\u00e1pidas en estados electr\u00f3nicos excitados, el mecanismo y cin\u00e9tica de muchas reacciones de la Qu\u00edmica Atmosf\u00e9rica (estudiando constantes de velocidad, energ\u00edas de activaci\u00f3n negativas, efectos cin\u00e9ticos de is\u00f3topos), caracterizaci\u00f3n te\u00f3rica de enlaces de hidr\u00f3geno de baja barrera…<\/p>\n\n\n\n

Durante los \u00faltimos 20 a\u00f1os ha estado aplicando los m\u00e9todos de la Qu\u00edmica Te\u00f3rica (Qu\u00edmica Cu\u00e1ntica, Mec\u00e1nica Estad\u00edstica y Simulaciones Biomoleculares), convenientemente adaptados, a problemas de Biolog\u00eda Molecular, especialmente combinando c\u00e1lculos QM\/MM con m\u00e9todos din\u00e1micos para estudiar la cat\u00e1lisis enzim\u00e1tica (mecanismo, constantes de velocidad y efectos cin\u00e9ticos de is\u00f3topos utilizando VTST, incluyendo correcciones multidimensionales de efecto t\u00fanel en presencia del entorno proteico completo) y procesos fotobiol\u00f3gicos. Actualmente, est\u00e1 trabajando en problemas centrales de las industrias biotecnol\u00f3gica y farmac\u00e9utica. Sus dos objetivos generales son el dise\u00f1o (y el dise\u00f1o de su producci\u00f3n biocatal\u00edtica en algunos casos) de dos tipos diferentes de f\u00e1rmacos que pueden desempe\u00f1ar un papel especialmente importante en el control y tratamiento de varias enfermedades humanas potencialmente mortales: los f\u00e1rmacos relacionados con las lipoxigenasas y ciclooxigenasas para enfermedades de base inflamatoria, y los f\u00e1rmacos fotoconmutables. En particular, est\u00e1 tratando de desarrollar formas innovadoras de dise\u00f1ar racionalmente nuevos tratamientos farmacol\u00f3gicos (y fotofarmacol\u00f3gicos) del c\u00e1ncer, considerado como una enfermedad humana basada en la inflamaci\u00f3n, con resoluci\u00f3n espacial y temporal y, por lo tanto, sin efectos secundarios da\u00f1inos.<\/p>\n\n\n\n

Sus principales aficiones son la lectura y la pr\u00e1ctica de deportes, especialmente el atletismo.<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

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\u00daltimas publicaciones<\/h2>\n\n\n\n
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Protein Science 2026, 35, e70625<\/p>\n<\/div>\n\n\n\n

Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/h3>\n\n\n\n
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J. Am. Chem. Soc. 2026, 148, 19226-19237<\/p>\n<\/div>\n\n\n\n

Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents<\/h3>\n\n\n\n
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Leer el art\u00edculo \u2192<\/a><\/div>\n<\/div>\n<\/div>\n\n\n\n
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Protein Science 2025, 34, e70001<\/p>\n<\/div>\n\n\n\n

First\u2010principles simulations of the fluorescence modulation of a COX\u20102\u2010specific fluorogenic probe upon protein dimerization for cancer discrimination<\/h3>\n\n\n\n
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Leer el art\u00edculo \u2192<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n

Todas las publicaciones 319 art\u00edculos<\/span><\/h2>\n\n\n\n

Ver todas las publicaciones del grupo \u2192<\/a><\/p>\n\n\n\n

2026<\/h3>\n\n\n\n

Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/a> \u2014 Protein Science 2026, 35, e70625<\/em><\/p>\n\n\n\n

Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents<\/a> \u2014 J. Am. Chem. Soc. 2026, 148, 19226-19237<\/em><\/p>\n\n\n\n

2025<\/h3>\n\n\n\n

First\u2010principles simulations of the fluorescence modulation of a COX\u20102\u2010specific fluorogenic probe upon protein dimerization for cancer discrimination<\/a> \u2014 Protein Science 2025, 34, e70001<\/em><\/p>\n\n\n\n

Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors<\/a> \u2014 RSC Adv. 2025, 15, 32284-32298<\/em><\/p>\n\n\n\n

2024<\/h3>\n\n\n\n

Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono-, Bi-, and Triphotonic Absorption Spectroscopies<\/a> \u2014 ACS Omega 2024, 9, 41968-41977<\/em><\/p>\n\n\n\n

Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access<\/a> \u2014 ACS Catal. 2024, 14, 637-656<\/em><\/p>\n\n\n\n

2023<\/h3>\n\n\n\n

Three-Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo<\/a> \u2014 Angew. Chem. Int. Ed. 2023, 62, e202311181<\/em><\/p>\n\n\n\n

Three\u2010Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo<\/a> \u2014 Angewandte Chemie 2023, 135, e202311181<\/em><\/p>\n\n\n\n

Different Structures\u2014Similar Effect: Do Substituted 5-(4-Methoxyphenyl)-1H-indoles and 5-(4-Methoxyphenyl)-1H-imidazoles Represent a Common Pharmacophore for Substrate Selective Inhibition of Linoleate Oxygenase Activity of ALOX15?<\/a> \u2014 Molecules 2023, 28, 5418<\/em><\/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<\/a> \u2014 IJMS 2023, 24, 10046<\/em><\/p>\n\n\n\n

Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX<\/a> \u2014 IJMS 2023, 24, 6064<\/em><\/p>\n\n\n\n

2022<\/h3>\n\n\n\n

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches<\/a> \u2014 IJMS 2022, 24, 25<\/em><\/p>\n\n\n\n

On the Computational Design of Azobenzene-Based Multi-State Photoswitches<\/a> \u2014 IJMS 2022, 23, 8690<\/em><\/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<\/a> \u2014 ACS Omega 2022, 7, 25186-25199<\/em><\/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<\/a> \u2014 IJMS 2022, 23, 3140<\/em><\/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<\/a> \u2014 J. Med. Chem. 2022, 65, 1979-1995<\/em><\/p>\n\n\n\n

The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid<\/a> \u2014 Org. Biomol. Chem. 2022, 20, 1260-1274<\/em><\/p>\n\n\n\n

2021<\/h3>\n\n\n\n

Conformational Heterogeneity and Cooperative Effects of Mammalian ALOX15<\/a> \u2014 IJMS 2021, 22, 3285<\/em><\/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<\/a> \u2014 Phys. Chem. Chem. Phys. 2021, 23, 13042-13054<\/em><\/p>\n\n\n\n

2020<\/h3>\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<\/a> \u2014 J. Phys. Chem. B 2020, 124, 11406-11418<\/em><\/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<\/a> \u2014 ACS Catal. 2020, 10, 138-153<\/em><\/p>\n\n\n\n

A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)\/MM calculations for an enzyme reaction<\/a> \u2014 Phys. Chem. Chem. Phys. 2020, 22, 27385-27393<\/em><\/p>\n\n\n\n

A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties<\/a> \u2014 Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2020, 1865, 158680<\/em><\/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<\/a> \u2014 RSC Adv. 2020, 10, 986-997<\/em><\/p>\n\n\n\n

2019<\/h3>\n\n\n\n

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5<\/a> \u2014 ACS Chem. Biol. 2019, 14, 2768-2782<\/em><\/p>\n\n\n\n

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site<\/a> \u2014 Nat Commun 2019, 10, 2222<\/em><\/p>\n\n\n\n

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes<\/a> \u2014 Org. Lett. 2019, 21, 3780-3784<\/em><\/p>\n\n\n\n

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus \u03b2-Glycosidase. A Combined MD and QM\/MM Study<\/a> \u2014 Front. Chem. 2019, 7, 200<\/em><\/p>\n\n\n\n

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation<\/a> \u2014 Nat Commun 2019, 10, 907<\/em><\/p>\n\n\n\n

Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase-2<\/a> \u2014 ACS Omega 2019, 4, 2063-2074<\/em><\/p>\n\n\n\n

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches<\/a> \u2014 Phys. Chem. Chem. Phys. 2019, 21, 16075-16082<\/em><\/p>\n\n\n\n

2018<\/h3>\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<\/a> \u2014 Chemistry A European J 2018, 24, 962-973<\/em><\/p>\n\n\n\n

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein<\/a> \u2014 Phys. Chem. Chem. Phys. 2018, 20, 11067-11080<\/em><\/p>\n\n\n\n

2017<\/h3>\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<\/a> \u2014 ACS Catalysis 2017, 7, 4854-4866<\/em><\/p>\n\n\n\n

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase<\/a> \u2014 Org. Biomol. Chem. 2017, 15, 9095-9107<\/em><\/p>\n\n\n\n

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM\/MM and MM\/PBSA Comparative Study<\/a> \u2014 J. Phys. Chem. A 2017, 121, 9752-9763<\/em><\/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<\/a> \u2014 Phys. Chem. Chem. Phys. 2017, 19, 10377-10394<\/em><\/p>\n\n\n\n

2016<\/h3>\n\n\n\n

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins<\/a> \u2014 Phys. Chem. Chem. Phys. 2016, 18, 16964-16976<\/em><\/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<\/a> \u2014 Phys. Chem. Chem. Phys. 2016, 18, 23017-23035<\/em><\/p>\n\n\n\n

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins<\/a> \u2014 Proc. Natl. Acad. Sci. U.S.A. 2016, 113<\/em><\/p>\n\n\n\n

How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM\/MM Approach<\/a> \u2014 J. Phys. Chem. B 2016, 120, 1950-1960<\/em><\/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<\/a> \u2014 ChemPhysChem 2016, 17, 3321-3332<\/em><\/p>\n\n\n\n

Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation<\/a> \u2014 WIREs Comput Mol Sci 2016, 6, 584-603<\/em><\/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<\/a> \u2014 ChemPhysChem 2016, 17, 2824-2838<\/em><\/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.<\/a> \u2014 J. Chem. Theory Comput. 2016, 12, 2079-2090<\/em><\/p>\n\n\n\n

alpha 1,4-N-Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration<\/a> \u2014 ACS Catal. 2016, 6, 2577-2589<\/em><\/p>\n\n\n\n

2015<\/h3>\n\n\n\n

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase<\/a> \u2014 Angewandte Chemie 2015, 127, 10036-10040<\/em><\/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<\/a> \u2014 Phys. Chem. Chem. Phys. 2015, 17, 3497-3511<\/em><\/p>\n\n\n\n

Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein<\/a> \u2014 Phys. Chem. Chem. Phys. 2015, 17, 29363-29373<\/em><\/p>\n\n\n\n

QM\/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism.<\/a> \u2014 Advances in Protein Chemistry and Structural Biology 2015, 225-254<\/em><\/p>\n\n\n\n

SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM\/MM Calculations Based on Recently Determined Crystallographic Structures<\/a> \u2014 ACS Catal. 2015, 5, 4897-4912<\/em><\/p>\n\n\n\n

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T\/H148D\/Y145F<\/a> \u2014 ChemPhysChem 2015, 16, 2134-2139<\/em><\/p>\n\n\n\n

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein<\/a> \u2014 Phys. Chem. Chem. Phys. 2015, 17, 30876-30888<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2015, 119, 2274-2291<\/em><\/p>\n\n\n\n

2014<\/h3>\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<\/a> \u2014 J Comput Aided Mol Des 2014, 28, 1077-1091<\/em><\/p>\n\n\n\n

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide: GalNAc transferase-T2<\/a> \u2014 Org. Biomol. Chem. 2014, 12, 2645-2655<\/em><\/p>\n\n\n\n

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein<\/a> \u2014 J. Am. Chem. Soc. 2014, 136, 3542-3552<\/em><\/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<\/a> \u2014 ChemPhysChem 2014, 15, 4049-4054<\/em><\/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<\/a> \u2014 Org. Biomol. Chem. 2014, 12, 9845-9852<\/em><\/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<\/a> \u2014 ChemPhysChem 2014, 15, 2303-2310<\/em><\/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 \u2014 Febs Journal 2014<\/em><\/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<\/a> \u2014 ACS Catal. 2014, 4, 4351-4363<\/em><\/p>\n\n\n\n

2013<\/h3>\n\n\n\n

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms<\/a> \u2014 Phys. Chem. Chem. Phys. 2013, 15, 20236<\/em><\/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<\/a> \u2014 Theor Chem Acc 2013, 132, 1327<\/em><\/p>\n\n\n\n

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases<\/a> \u2014 J. Phys. Chem. B 2013, 117, 3747-3754<\/em><\/p>\n\n\n\n

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?<\/a> \u2014 J. Chem. Theory Comput. 2013, 9, 1731-1742<\/em><\/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<\/a> \u2014 ChemPhysChem 2013, 14, 3777-3787<\/em><\/p>\n\n\n\n

On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases \u2014 Febs Journal 2013<\/em><\/p>\n\n\n\n

Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine alpha 1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases<\/a> \u2014 J. Am. Chem. Soc. 2013, 135, 7053-7063<\/em><\/p>\n\n\n\n

2012<\/h3>\n\n\n\n

Essential role of glutamate 317 in galactosyl transfer by alpha 3GalT: a computational study<\/a> \u2014 Carbohydrate Research 2012, 356, 204-208<\/em><\/p>\n\n\n\n

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics<\/a> \u2014 Biophysical Chemistry 2012, 161, 17-28<\/em><\/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?<\/a> \u2014 Proteins 2012, 80, 703-712<\/em><\/p>\n\n\n\n

Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins<\/a> \u2014 J. Phys. Chem. B 2012, 116, 14302-14310<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 2012, 134, 4743-4752<\/em><\/p>\n\n\n\n

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase<\/a> \u2014 J. Phys. Chem. B 2012, 116, 12406-12414<\/em><\/p>\n\n\n\n

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303<\/a> \u2014 J. Am. Chem. Soc. 2012, 134, 20544-20553<\/em><\/p>\n\n\n\n

2011<\/h3>\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<\/a> \u2014 Phys. Chem. Chem. Phys. 2011, 13, 530-539<\/em><\/p>\n\n\n\n

A method to compute probability current in generic coordinates<\/a> \u2014 The Journal of Chemical Physics 2011, 134, 074115<\/em><\/p>\n\n\n\n

A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation<\/a> \u2014 Computational and Theoretical Chemistry 2011, 965, 249-258<\/em><\/p>\n\n\n\n

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene<\/a> \u2014 Theor Chem Acc 2011, 128, 569-577<\/em><\/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<\/a> \u2014 Phys. Chem. Chem. Phys. 2011, 13, 14960<\/em><\/p>\n\n\n\n

Substrate binding to mammalian 15-lipoxygenase<\/a> \u2014 J Comput Aided Mol Des 2011, 25, 825-835<\/em><\/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<\/a> \u2014 J Comput Chem 2011, 32, 2104-2118<\/em><\/p>\n\n\n\n

2010<\/h3>\n\n\n\n

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study<\/a> \u2014 Chemistry A European J 2010, 16, 6693-6703<\/em><\/p>\n\n\n\n

Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction<\/a> \u2014 J. Phys. Chem. A 2010, 114, 2768-2777<\/em><\/p>\n\n\n\n

Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases<\/a> \u2014 J. Phys. Chem. B 2010, 114, 7037-7046<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2010, 114, 3368-3379<\/em><\/p>\n\n\n\n

Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions<\/a> \u2014 ChemPhysChem 2010, 11, 3696-3703<\/em><\/p>\n\n\n\n

2009<\/h3>\n\n\n\n

A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues<\/a> \u2014 J. Phys. Chem. A 2009, 113, 14161-14169<\/em><\/p>\n\n\n\n

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A<\/a> \u2014 Theor Chem Acc 2009, 124, 197-215<\/em><\/p>\n\n\n\n

Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study<\/a> \u2014 J Comput Chem 2009, 30, 173-182<\/em><\/p>\n\n\n\n

Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study<\/a> \u2014 J Comput Chem 2009, 30, 1477-1489<\/em><\/p>\n\n\n\n

Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study<\/a> \u2014 Theor Chem Acc 2009, 123, 93-103<\/em><\/p>\n\n\n\n

How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase<\/a> \u2014 J. Am. Chem. Soc. 2009, 131, 3509-3521<\/em><\/p>\n\n\n\n

The 65th birthday of Professor Santiago Olivella Nello<\/a> \u2014 Theor Chem Acc 2009, 123, 1-2<\/em><\/p>\n\n\n\n

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers<\/a> \u2014 Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235<\/em><\/p>\n\n\n\n

2008<\/h3>\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<\/a> \u2014 J. Chem. Theory Comput. 2008, 4, 1138-1150<\/em><\/p>\n\n\n\n

Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction<\/a> \u2014 J. Phys. Chem. B 2008, 112, 328-335<\/em><\/p>\n\n\n\n

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline<\/a> \u2014 The Journal of Chemical Physics 2008, 129, 214308<\/em><\/p>\n\n\n\n

Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein<\/a> \u2014 J. Phys. Chem. B 2008, 112, 13443-13452<\/em><\/p>\n\n\n\n

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation<\/a> \u2014 J. Phys. Chem. B 2008, 112, 5500-5511<\/em><\/p>\n\n\n\n

Study of the photochemical properties and conical intersections of [2,2′-bipyridyl]-3-amine-3′-ol<\/a> \u2014 ChemPhysChem 2008, 9, 2068-2076<\/em><\/p>\n\n\n\n

2007<\/h3>\n\n\n\n

A PM3\/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/a> \u2014 J Comput Chem 2007, 28, 997-1005<\/em><\/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<\/a> \u2014 ChemPhysChem 2007, 8, 1199-1206<\/em><\/p>\n\n\n\n

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate<\/a> \u2014 J Comput Aided Mol Des 2007, 21, 603-615<\/em><\/p>\n\n\n\n

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone<\/a> \u2014 The Journal of Chemical Physics 2007, 127, 084318<\/em><\/p>\n\n\n\n

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen<\/a> \u2014 ChemPhysChem 2007, 8, 255-263<\/em><\/p>\n\n\n\n

Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications<\/a> \u2014 J. Phys. Chem. A 2007, 111, 7825-7832<\/em><\/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<\/a> \u2014 Chemistry A European J 2007, 13, 1180-1190<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2007, 111, 2385-2397<\/em><\/p>\n\n\n\n

Secondary kinetic isotope effect on the photoenolization of triplet O-methylanthrones. A microcanonical transition state theory calculation<\/a> \u2014 J. Phys. Chem. A 2007, 111, 10090-10097<\/em><\/p>\n\n\n\n

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions<\/a> \u2014 J. Phys. Chem. B 2007, 111, 5684-5693<\/em><\/p>\n\n\n\n

Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study<\/a> \u2014 J. Am. Chem. Soc. 2007, 129, 5846-5854<\/em><\/p>\n\n\n\n

2006<\/h3>\n\n\n\n

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase<\/a> \u2014 J. Am. Chem. Soc. 2006, 128, 16851-16863<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2006, 110, 1145-1151<\/em><\/p>\n\n\n\n

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/a> \u2014 J. Phys. Chem. B 2006, 110, 24708-24719<\/em><\/p>\n\n\n\n

Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone<\/a> \u2014 Chemical Physics 2006, 328, 410-420<\/em><\/p>\n\n\n\n

On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study<\/a> \u2014 Chemical Physics 2006, 325, 243-250<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2006, 110, 717-725<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 2006, 128, 3564-3574<\/em><\/p>\n\n\n\n

Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems<\/a> \u2014 J. Chem. Theory Comput. 2006, 2, 895-904<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2006, 110, 4649-4656<\/em><\/p>\n\n\n\n

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction<\/a> \u2014 J. Phys. Chem. A 2006, 110, 798-808<\/em><\/p>\n\n\n\n

2005<\/h3>\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<\/a> \u2014 J. Chem. Theory Comput. 2005, 1, 750-761<\/em><\/p>\n\n\n\n

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies<\/a> \u2014 J. Org. Chem. 2005, 70, 1718-1727<\/em><\/p>\n\n\n\n

A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase<\/a> \u2014 J. Chem. Theory Comput. 2005, 1, 737-749<\/em><\/p>\n\n\n\n

A theoretical study of the competitive homolytic\/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds<\/a> \u2014 J. Org. Chem. 2005, 70, 540-548<\/em><\/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+)<\/a> \u2014 J. Am. Chem. Soc. 2005, 127, 5632-5640<\/em><\/p>\n\n\n\n

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH<\/a> \u2014 J Comput Chem 2005, 26, 569-583<\/em><\/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<\/a> \u2014 Chemistry A European J 2005, 11, 6315-6325<\/em><\/p>\n\n\n\n

Enthalpies of formation of isoprene’s major oxidation byproducts<\/a> \u2014 Chemical Physics Letters 2005, 409, 255-259<\/em><\/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<\/a> \u2014 Chemical Physics Letters 2005, 405, 187-192<\/em><\/p>\n\n\n\n

Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study<\/a> \u2014 ChemPhysChem 2005, 6, 1567-1573<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2005, 109, 21089-21101<\/em><\/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<\/a> \u2014 Journal of Photochemistry and Photobiology A: Chemistry 2005, 173, 365-374<\/em><\/p>\n\n\n\n

2004<\/h3>\n\n\n\n

Elongated dihydrogen complexes: what remains of the H-H Bond?<\/a> \u2014 Chem. Soc. Rev. 2004, 33, 175-182<\/em><\/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<\/a> \u2014 The Journal of Chemical Physics 2004, 121, 6258-6267<\/em><\/p>\n\n\n\n

Geometry optimization and transition state search in enzymes: Different options in the microiterative method<\/a> \u2014 Int J of Quantum Chemistry 2004, 98, 367-377<\/em><\/p>\n\n\n\n

Ground and excited state hydrogen atom transfer reactions and cyclization of 2-acetylbenzoic acid<\/a> \u2014 J. Phys. Chem. A 2004, 108, 9331-9341<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2004, 108, 13831-13838<\/em><\/p>\n\n\n\n

Kinetic isotope effect on the photoenolization of o-methylanthrone. A microcanonical transition state theory calculation<\/a> \u2014 J. Phys. Chem. A 2004, 108, 4536-4541<\/em><\/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<\/a> \u2014 J. Phys. Chem. B 2004, 108, 6616-6623<\/em><\/p>\n\n\n\n

Photo-oxidation of lipids by singlet oxygen: a theoretical study<\/a> \u2014 Chemical Physics Letters 2004, 398, 336-342<\/em><\/p>\n\n\n\n

Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate<\/a> \u2014 Chemical Physics Letters 2004, 396, 202-207<\/em><\/p>\n\n\n\n

Quantum dynamics study of the excited-state double-proton transfer in 2,2 ‘-bipyridyl-3,3 ‘-diol<\/a> \u2014 ChemPhysChem 2004, 5, 1372-1378<\/em><\/p>\n\n\n\n

Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation<\/a> \u2014 J. Phys. Chem. A 2004, 108, 5117-5125<\/em><\/p>\n\n\n\n

Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks<\/a> \u2014 Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43<\/em><\/p>\n\n\n\n

Synthesis and properties of compressed dihydride complexes of iridium: Theoretical and spectroscopic investigations<\/a> \u2014 J. Am. Chem. Soc. 2004, 126, 8813-8822<\/em><\/p>\n\n\n\n

Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry<\/a> \u2014 J Comput Chem 2004, 25, 99-105<\/em><\/p>\n\n\n\n

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point<\/a> \u2014 J. Am. Chem. Soc. 2004, 126, 13089-13094<\/em><\/p>\n\n\n\n

2003<\/h3>\n\n\n\n

A theoretical study of the ground and first excited singlet state proton transfer reaction in isolated 7-azaindole-water complexes<\/a> \u2014 Chemical Physics 2003, 290, 319-336<\/em><\/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<\/a> \u2014 J Comput Chem 2003, 24, 701-706<\/em><\/p>\n\n\n\n

Determination of enzymatic reaction pathways using QM\/MM methods<\/a> \u2014 Int J of Quantum Chemistry 2003, 93, 229-244<\/em><\/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<\/a> \u2014 Chemical Physics 2003, 286, 149-163<\/em><\/p>\n\n\n\n

How important is the refinement of transition state structures in enzymatic reactions?<\/a> \u2014 Journal of Molecular Structure-Theochem 2003<\/em><\/p>\n\n\n\n

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357<\/em><\/p>\n\n\n\n

Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants<\/a> \u2014 J. Phys. Chem. A 2003, 107, 4490-4496<\/em><\/p>\n\n\n\n

2002<\/h3>\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<\/a> \u2014 Journal of Chemical Physics 2002<\/em><\/p>\n\n\n\n

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions<\/a> \u2014 Chemical Physics Letters 2002, 353, 154-162<\/em><\/p>\n\n\n\n

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM\/MM study<\/a> \u2014 Phys. Chem. Chem. Phys. 2002, 4, 5365-5371<\/em><\/p>\n\n\n\n

Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex<\/a> \u2014 The Journal of Chemical Physics 2002, 117, 7094-7101<\/em><\/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<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40<\/em><\/p>\n\n\n\n

The photoinduced intramolecular proton transfer in 2-(2 ‘-hydroxyphonyl)-4-methyloxazole embedded in beta-cyclodextrin<\/a> \u2014 Chemical Physics Letters 2002, 356, 423-430<\/em><\/p>\n\n\n\n

The search for stationary points on a quantum mechanical\/molecular mechanical potential-energy surface<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153<\/em><\/p>\n\n\n\n

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study<\/a> \u2014 J. Am. Chem. Soc. 2002, 124, 4708-4715<\/em><\/p>\n\n\n\n

Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH<\/a> \u2014 J. Phys. Chem. A 2002, 106, 11760-11770<\/em><\/p>\n\n\n\n

2001<\/h3>\n\n\n\n

A QM\/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme<\/a> \u2014 J. Am. Chem. Soc. 2001, 123, 709-721<\/em><\/p>\n\n\n\n

A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines<\/a> \u2014 Chemical Physics Letters 2001, 340, 591-596<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2001, 105, 3887-3893<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2001, 105, 4676-4681<\/em><\/p>\n\n\n\n

Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems: a unified view<\/a> \u2014 Recent Advances in Hydride Chemistry 2001, 419-461<\/em><\/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<\/a> \u2014 Org. Lett. 2001, 3, 589-592<\/em><\/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.<\/a> \u2014 The Journal of Chemical Physics 2001, 114, 2154-2165<\/em><\/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<\/a> \u2014 The Journal of Chemical Physics 2001, 115, 4515-4526<\/em><\/p>\n\n\n\n

Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction<\/a> \u2014 J. Phys. Chem. A 2001, 105, 10553-10561<\/em><\/p>\n\n\n\n

2000<\/h3>\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<\/a> \u2014 Chemical Physics Letters 2000, 328, 83-89<\/em><\/p>\n\n\n\n

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions<\/a> \u2014 J. Comput. Chem. 2000, 21, 607-625<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2000, 104, 7898-7905<\/em><\/p>\n\n\n\n

On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization<\/a> \u2014 Chemical Physics Letters 2000, 324, 81-87<\/em><\/p>\n\n\n\n

On the theoretical reports on 7-azaindole base-pair phototautomerization<\/a> \u2014 Chemical Physics Letters 2000, 324, 75-80<\/em><\/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<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2000, 103, 231-233<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 2000, 104, 8424-8431<\/em><\/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<\/a> \u2014 Organometallics 2000, 19, 3654-3663<\/em><\/p>\n\n\n\n

1999<\/h3>\n\n\n\n

A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+)<\/a> \u2014 Chemical Physics 1999, 241, 155-166<\/em><\/p>\n\n\n\n

Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM\/MM study<\/a> \u2014 J. Am. Chem. Soc. 1999, 121, 9198-9207<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 1999, 103, 6251-6256<\/em><\/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<\/a> \u2014 J. Comput. Chem. 1999, 20, 1685-1692<\/em><\/p>\n\n\n\n

Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study<\/a> \u2014 Chemical Physics 1999, 246, 103-113<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 1999, 103, 1044-1053<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 1999, 103, 5301-5306<\/em><\/p>\n\n\n\n

Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides<\/a> \u2014 Chem. Eur. J. 1999, 5, 1166-1171<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 1999, 103, 5061-5074<\/em><\/p>\n\n\n\n

1998<\/h3>\n\n\n\n

A theoretical study of the isotope effects on the fluorescence excitation spectrum of 5-aminotropolone<\/a> \u2014 The Journal of Chemical Physics 1998, 108, 8114-8122<\/em><\/p>\n\n\n\n

Ab initio study of nitromethane deprotonation by (OH)(-)center dot nH(2)O clusters<\/a> \u2014 J. Phys. Chem. A 1998, 102, 3977-3984<\/em><\/p>\n\n\n\n

Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study<\/a> \u2014 Can. J. Chem. 1998, 76, 1027-1032<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1998, 120, 8168-8176<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1998, 120, 5559-5567<\/em><\/p>\n\n\n\n

Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin<\/a> \u2014 J. Am. Chem. Soc. 1998, 120, 12141-12142<\/em><\/p>\n\n\n\n

On the localization of the electronic excitation in supramolecules built up by equivalent units linked by hydrogen bonds<\/a> \u2014 Chemical Physics 1998, 228, 1-7<\/em><\/p>\n\n\n\n

On the unexpected isotope effect on the exchange coupling constant in partially deuterated transition-metal trihydride complexes<\/a> \u2014 Ber Bunsenges Phys Chem 1998, 102, 354-358<\/em><\/p>\n\n\n\n

Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction<\/a> \u2014 J. Phys. Chem. A 1998, 102, 10715-10722<\/em><\/p>\n\n\n\n

Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds<\/a> \u2014 J. Am. Chem. Soc. 1998, 120, 10203-10209<\/em><\/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<\/a> \u2014 Inorg. Chem. 1998, 37, 2334-2339<\/em><\/p>\n\n\n\n

Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A<\/a> \u2014 New J. Chem. 1998, 22, 319-326<\/em><\/p>\n\n\n\n

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer<\/a> \u2014 J. Phys. Chem. A 1998, 102, 3420-3428<\/em><\/p>\n\n\n\n

1997<\/h3>\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<\/a> \u2014 Angewandte Chemie 1997, 109, 259-261<\/em><\/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<\/a> \u2014 Angew. Chem. Int. Ed. Engl. 1997, 36, 265-266<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1997, 119, 9840-9847<\/em><\/p>\n\n\n\n

Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond?<\/a> \u2014 J. Phys. Chem. A 1997, 101, 8727-8733<\/em><\/p>\n\n\n\n

Isotope effects on the reaction of proton transfer to benzene anions in ethanol<\/a> \u2014 Can. J. Chem. 1997, 75, 1229-1233<\/em><\/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<\/a> \u2014 J. Phys. Chem. A 1997, 101, 3880-3886<\/em><\/p>\n\n\n\n

On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study<\/a> \u2014 The Journal of Chemical Physics 1997, 107, 6275-6282<\/em><\/p>\n\n\n\n

Structure and dynamics of LRh\u00bbH-4\u00bb (L=Cp, Tp) systems. A theoretical study<\/a> \u2014 Organometallics 1997, 16, 3805-3814<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1997, 119, 6107-6114<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1997, 119, 1081-1086<\/em><\/p>\n\n\n\n

Theoretical study of the unimolecular dissociation of the acetone cation radical<\/a> \u2014 Molecular Physics 1997, 92, 393-398<\/em><\/p>\n\n\n\n

Understanding the activation energy trends for the C2H4+OH->C2H4OH reaction by using canonical variational transition state theory<\/a> \u2014 The Journal of Chemical Physics 1997, 107, 7266-7274<\/em><\/p>\n\n\n\n

1996<\/h3>\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<\/a> \u2014 J. Phys. Chem. 1996, 100, 19789-19794<\/em><\/p>\n\n\n\n

Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation<\/a> \u2014 J. Phys. Chem. 1996, 100, 19389-19397<\/em><\/p>\n\n\n\n

On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process?<\/a> \u2014 Chemical Physics 1996, 204, 419-427<\/em><\/p>\n\n\n\n

On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme<\/a> \u2014 Molecular Physics 1996, 89, 633-644<\/em><\/p>\n\n\n\n

Theoretical study of molecular dynamics in model base pairs<\/a> \u2014 Chemical Physics Letters 1996, 256, 370-376<\/em><\/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)<\/a> \u2014 J. Am. Chem. Soc. 1996, 118, 4617-4621<\/em><\/p>\n\n\n\n

Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions \u2014 New Journal of Chemistry 1996<\/em><\/p>\n\n\n\n

Tunnelling paths for proton transfer reactions in solution. A discussion over a simplified model<\/a> \u2014 Journal of Molecular Structure: THEOCHEM 1996, 371, 161-169<\/em><\/p>\n\n\n\n

alpha-bond cleavage upon electronic excitation of acetyl chloride – Study of CI single surfaces by full geometry optimization<\/a> \u2014 J. Chem. Soc., Faraday Trans. 1996, 92, 373-375<\/em><\/p>\n\n\n\n

1995<\/h3>\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<\/a> \u2014 The Journal of Chemical Physics 1995, 103, 353-359<\/em><\/p>\n\n\n\n

CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION<\/a> \u2014 J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1995, 117, 1069-1075<\/em><\/p>\n\n\n\n

SOLVENT FLUCTUATIONS IN ELECTRON-TRANSFER PROCESSES<\/a> \u2014 Journal of Molecular Liquids 1995, 63, 77-88<\/em><\/p>\n\n\n\n

Structures of the transition state in condensed phases \u2014 25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995<\/em><\/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<\/a> \u2014 J. Org. Chem. 1995, 60, 3814-3825<\/em><\/p>\n\n\n\n

1994<\/h3>\n\n\n\n

A MONTE-CARLO SIMULATION OF THE ELECTROCHEMICAL REDUCTION OF ALKYL-HALIDES IN WATER – ON THE VALIDITY OF MARCUS RELATIONSHIP<\/a> \u2014 J. Am. Chem. Soc. 1994, 116, 10117-10123<\/em><\/p>\n\n\n\n

A THEORETICAL MODEL STUDY OF THE EPOXY SYSTEMS CURING MECHANISM \u2014 Xxiind Fatipec Congress, Vol 2 1994<\/em><\/p>\n\n\n\n

APPLICABILITY OF THE WKB METHOD IN ASYMMETRIC DOUBLE WELLS WITH DEGENERATE AND NONDEGENERATE MINIMA<\/a> \u2014 J Comput Chem 1994, 15, 125-131<\/em><\/p>\n\n\n\n

INTRAMOLECULAR HYDROGEN-BONDING IN PRIMARY HYDROXYL OF THYMINE 1-(1-DEOXY-BETA-D-PSICOFURANOSYL) NUCLEOSIDE<\/a> \u2014 Tetrahedron 1994, 50, 6689-6694<\/em><\/p>\n\n\n\n

ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N’-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE \u2014 New Journal of Chemistry 1994<\/em><\/p>\n\n\n\n

ON THE VALIDITY OF MARCUS RELATIONSHIP FOR DISSOCIATIVE ELECTRON-TRANSFER REACTIONS IN SOLUTION<\/a> \u2014 Journal of Molecular Liquids 1994, 60, 147-160<\/em><\/p>\n\n\n\n

ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A – A THEORETICAL-STUDY<\/a> \u2014 Can. J. Chem. 1994, 72, 2077-2083<\/em><\/p>\n\n\n\n

THE ANOMALOUS ISOTOPE EFFECT FOR THE ADDITION OF PROTIUM AND MUONIUM TO PYRAZINE – A THEORETICAL-STUDY<\/a> \u2014 J. Phys. Chem. 1994, 98, 7858-7861<\/em><\/p>\n\n\n\n

TRANSITION-STATE STRUCTURES – FROM GAS-PHASE TO SOLUTION \u2014 Abstracts of Papers of the American Chemical Society 1994<\/em><\/p>\n\n\n\n

1993<\/h3>\n\n\n\n

A CL-ALL-SINGLE-EXCITATIONS STUDY OF NORRISH TYPE-I PROCESS IN ACETYL-CHLORIDE<\/a> \u2014 J. Phys. Chem. 1993, 97, 12186-12188<\/em><\/p>\n\n\n\n

AB-INITIO CALCULATIONS OF THE QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN THE [(C5H5)IR(PH3)H3]+ COMPLEX<\/a> \u2014 J. Am. Chem. Soc. 1993, 115, 5861-5862<\/em><\/p>\n\n\n\n

CARBON OXYGEN ALKYL ETHER FRAGMENTATION IN THE RADICAL-ANIONS OF PHENYL AND NITROPHENYL METHYL ETHERS – AN AM1 STUDY<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1993, 87-90<\/em><\/p>\n\n\n\n

MONTE-CARLO SIMULATIONS OF THE TRIPOSITIVE LANTHANIDE IONS IN AQUEOUS-SOLUTION \u2014 New Journal of Chemistry 1993<\/em><\/p>\n\n\n\n

1992<\/h3>\n\n\n\n

A SEMICLASSICAL SIMULATION FOR TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION<\/a> \u2014 Chemical Physics 1992, 159, 99-107<\/em><\/p>\n\n\n\n

ABINITIO STUDY OF THE NH3+OH REACTION<\/a> \u2014 Chemical Physics 1992, 165, 41-46<\/em><\/p>\n\n\n\n

ABINITIO STUDY ON THE EFFECT OF ATTACHING A HYDROGEN MOLECULE TO THE (H5O2)+ ION CLUSTER<\/a> \u2014 The Journal of Chemical Physics 1992, 97, 6469-6471<\/em><\/p>\n\n\n\n

INTRAMOLECULAR HYDROGEN-BONDING IN RIBONUCLEOSIDE SUGAR HYDROXYLS – AN ABINITIO STUDY<\/a> \u2014 Can. J. Chem. 1992, 70, 1640-1644<\/em><\/p>\n\n\n\n

MONTE-CARLO SIMULATION OF THE DIABATIC FREE-ENERGY CURVES FOR A DISSOCIATIVE ELECTRON-TRANSFER REACTION IN A POLAR-SOLVENT<\/a> \u2014 J Comput Chem 1992, 13, 1057-1065<\/em><\/p>\n\n\n\n

ON THE USE OF DIFFUSE FUNCTIONS FOR DESCRIBING DISSOCIATIVE ELECTRON-TRANSFER REACTIONS \u2014 Journal of Molecular Structure-Theochem 1992<\/em><\/p>\n\n\n\n

PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES – A MONTE-CARLO SIMULATION<\/a> \u2014 J. Chem. Soc., Faraday Trans. 1992, 88, 3537-3540<\/em><\/p>\n\n\n\n

THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624<\/em><\/p>\n\n\n\n

THE ROLE OF COUPLING IN INTRAMOLECULAR PROTON-TRANSFER REACTIONS – THE HYDROGEN OXALATE ANION AS AN EXAMPLE<\/a> \u2014 Can. J. Chem. 1992, 70, 100-106<\/em><\/p>\n\n\n\n

THE USE OF OPTIMIZED TUNNELING PATHS WITHIN A MODEL BASED ON CLASSICAL TRAJECTORIES<\/a> \u2014 Chemical Physics Letters 1992, 196, 73-78<\/em><\/p>\n\n\n\n

TUNNELING DYNAMICS IN ISOTOPICALLY SUBSTITUTED MALONALDEHYDE – COMPARISON BETWEEN SYMMETRICAL AND ASYMMETRIC SPECIES<\/a> \u2014 J. Am. Chem. Soc. 1992, 114, 2072-2076<\/em><\/p>\n\n\n\n

1991<\/h3>\n\n\n\n

A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER<\/a> \u2014 J Comput Chem 1991, 12, 1165-1171<\/em><\/p>\n\n\n\n

ABINITIO STUDY OF THE REACTION BETWEEN CL4MO = CH2 AND ETHYLENE \u2014 New Journal of Chemistry 1991<\/em><\/p>\n\n\n\n

ABINITIO STUDY OF THE REACTION BETWEEN CL4W=CH2 AND ETHYLENE \u2014 Theochem-Journal of Molecular Structure 1991<\/em><\/p>\n\n\n\n

AN ABINITIO STUDY OF THE COLLINEAR REACTION OF FE+(4F) AND FE+(6D) WITH H-2<\/a> \u2014 The Journal of Chemical Physics 1991, 94, 4352-4355<\/em><\/p>\n\n\n\n

STRUCTURE-REACTIVITY RELATIONSHIP IN ANTIAROMATIC ANNULENONES – THEORETIC CALCULATIONS AND EMPIRIC RESULTS \u2014 Anales De Quimica 1991<\/em><\/p>\n\n\n\n

USE OF INTRAMOLECULAR COULOMBIC INTERACTIONS TO ACHIEVE IMPOSSIBLE REACTIONS – PHOTOCHEMICAL CLEAVAGE OF 4-NITROPHENYL ETHERS<\/a> \u2014 J. Am. Chem. Soc. 1991, 113, 8970-8972<\/em><\/p>\n\n\n\n

1990<\/h3>\n\n\n\n

ABINITIO STUDY OF THE GROUND AND LOW-LYING STATES OF FEH<\/a> \u2014 The Journal of Chemical Physics 1990, 92, 2478-2480<\/em><\/p>\n\n\n\n

BIDIMENSIONAL TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION – A COMPARATIVE-STUDY<\/a> \u2014 The Journal of Chemical Physics 1990, 93, 5685-5692<\/em><\/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<\/a> \u2014 J. Chem. Soc., Faraday Trans. 1990, 86, 241-245<\/em><\/p>\n\n\n\n

COMPARISON BETWEEN INTRAMOLECULAR PROTON TRANSFERS INVOLVING THE CARBOXYLATE AND ALKOXIDE GROUPS<\/a> \u2014 Chemical Physics 1990, 148, 77-83<\/em><\/p>\n\n\n\n

MNDO STUDY OF THE RADICAL-ADDITION OF HYDROGEN HALIDES TO ETHYLENE AND PROPENE \u2014 Theochem-Journal of Molecular Structure 1990<\/em><\/p>\n\n\n\n

ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES – A MECHANISTIC AND THEORETICAL-STUDY<\/a> \u2014 J. Org. Chem. 1990, 55, 3303-3310<\/em><\/p>\n\n\n\n

REACTION-MECHANISM OF 1,2-HYDROGEN MIGRATION OF HYDROGEN-PEROXIDE<\/a> \u2014 Can. J. Chem. 1990, 68, 666-673<\/em><\/p>\n\n\n\n

SYMMETRIC INTRAMOLECULAR PROTON TRANSFERS BETWEEN OXYGEN-ATOMS IN ANIONIC SYSTEMS – AN ABINITIO STUDY<\/a> \u2014 J. Am. Chem. Soc. 1990, 112, 3868-3874<\/em><\/p>\n\n\n\n

THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS<\/a> \u2014 Chemical Physics 1990, 141, 379-392<\/em><\/p>\n\n\n\n

1989<\/h3>\n\n\n\n

EFFECT OF SOLVENT FLUCTUATIONS IN THE ELECTRON-TRANSFER PROCESS BETWEEN 2 FE+ IONS<\/a> \u2014 J. Chem. Soc., Faraday Trans. 1 1989, 85, 1207<\/em><\/p>\n\n\n\n

GROUND AND LOW-LYING STATES OF FEH+ AS DERIVED FROM ABINITIO SELF-CONSISTENT FIELD AND CONFIGURATION-INTERACTION CALCULATIONS<\/a> \u2014 The Journal of Chemical Physics 1989, 90, 6436-6442<\/em><\/p>\n\n\n\n

INTRINSIC REACTION COORDINATE CALCULATIONS FOR REACTION PATHS POSSESSING BRANCHING POINTS<\/a> \u2014 Chemical Physics Letters 1989, 160, 543-548<\/em><\/p>\n\n\n\n

ON CONSTRAINING SOLVENT MOLECULE DISPLACEMENTS IN ELECTRON-TRANSFER REACTIONS – A CRITICAL DISCUSSION<\/a> \u2014 J. Phys. Chem. 1989, 93, 4677-4682<\/em><\/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<\/a> \u2014 J. Am. Chem. Soc. 1989, 111, 829-835<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE CONFORMATIONAL PREFERENCES IN THE CL4W=CH2 COMPLEX<\/a> \u2014 Organometallics 1989, 8, 1837-1841<\/em><\/p>\n\n\n\n

1988<\/h3>\n\n\n\n

A THEORETICAL-STUDY OF HYDROGEN-ATOM ABSTRACTION BY METHYL RADICAL<\/a> \u2014 Tetrahedron 1988, 44, 7621-7625<\/em><\/p>\n\n\n\n

A THEORETICAL-STUDY OF THE REACTION OF FE+(6D) WITH H-2 \u2014 Theochem-Journal of Molecular Structure 1988<\/em><\/p>\n\n\n\n

ABINITIO STUDY OF THE MECHANISM OF THE EXCHANGE-REACTION H+CH3F \u2014 Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1988<\/em><\/p>\n\n\n\n

AN AM1 STUDY OF THE PREFERENTIAL SOLVATION OF AMMONIUM ION IN AMMONIA WATER MIXTURES \u2014 Theochem-Journal of Molecular Structure 1988<\/em><\/p>\n\n\n\n

ANALYTICAL POTENTIALS FROM ABINITIO CALCULATIONS FOR THE FE+-H2O AND FE-DEGREES-H2O SYSTEMS<\/a> \u2014 Int J of Quantum Chemistry 1988, 33, 77-85<\/em><\/p>\n\n\n\n

An interaction potential for the Cu0 – H2O system. Application to a Monte Carlo simulation \u2014 Revista Portuguesa de Qu\u00edmica 1988<\/em><\/p>\n\n\n\n

EXCITED-STATES AND ELECTRONIC-SPECTRA OF MONOSUBSTITUTED BENZENES – AN AM1 STUDY<\/a> \u2014 Spectrochimica Acta Part A: Molecular Spectroscopy 1988, 44, 1427-1434<\/em><\/p>\n\n\n\n

HYDRATION OF FE+ – A MONTE-CARLO SIMULATION OF WATER CLUSTERS AND OF A DILUTE AQUEOUS-SOLUTION<\/a> \u2014 J Comput Chem 1988, 9, 819-826<\/em><\/p>\n\n\n\n

REACTIONS OF SINGLET AND TRIPLET METHYLENE WITH A C-H BOND OF ETHYLENE – AN ABINITIO STUDY<\/a> \u2014 J. Phys. Chem. 1988, 92, 4180-4184<\/em><\/p>\n\n\n\n

Solvation effects on chemical reactions: From quantum chemistry to statistical mechanical simulations \u2014 Revista Portuguesa de Qu\u00edmica 1988<\/em><\/p>\n\n\n\n

THE CU+-H2O INTERACTION POTENTIAL AND ITS APPLICATION TO THE STUDY OF [CU(H2O)N]+ CLUSTERS AT DIFFERENT TEMPERATURES<\/a> \u2014 J. Chem. Soc., Faraday Trans. 2 1988, 84, 693-704<\/em><\/p>\n\n\n\n

THE REACTIVITY OF TRIPLET CARBENES – AN ABINITIO STUDY \u2014 Theochem-Journal of Molecular Structure 1988<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE ADDITION OF BROMINE ATOMS TO MONOSUBSTITUTED AND DISUBSTITUTED-DERIVATIVES OF ETHYLENE \u2014 Theochem-Journal of Molecular Structure 1988<\/em><\/p>\n\n\n\n

1987<\/h3>\n\n\n\n

A MONTE-CARLO SIMULATION OF FE-2+ AQUEOUS SOLVATION<\/a> \u2014 Chemical Physics 1987, 111, 241-247<\/em><\/p>\n\n\n\n

A THEORETICAL INSIGHT INTO THE INSERTION REACTION OF SINGLET METHYLENE TO THE HYDROGEN MOLECULE<\/a> \u2014 Can. J. Chem. 1987, 65, 1995-1999<\/em><\/p>\n\n\n\n

AN ABINITIO STUDY OF HYDROGEN ABSTRACTION REACTIONS BY FLUORINE AND CHLORINE ATOMS \u2014 Journal De Chimie Physique Et De Physico-Chimie Biologique 1987<\/em><\/p>\n\n\n\n

HYDROGEN ABSTRACTION FROM METHANE AND ITS FLUORO DERIVATIVES BY METHYL RADICALS<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1987, 211-213<\/em><\/p>\n\n\n\n

THE EFFECT OF ELECTRON-PAIR DONOR SOLVENTS ON METHYLENE REACTIVITY<\/a> \u2014 Can. J. Chem. 1987, 65, 2774-2778<\/em><\/p>\n\n\n\n

THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTIONS OF 4,5-DINITROVERATROLE WITH AMINES – PHOTOREDUCTIONS OF AROMATIC DINITROCOMPOUNDS<\/a> \u2014 Tetrahedron 1987, 43, 351-360<\/em><\/p>\n\n\n\n

THEORETICAL INTERPRETATION OF THE SOLVENT EFFECT ON THE BASICITY OF 4-SUBSTITUTED PYRIDINES \u2014 Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1987<\/em><\/p>\n\n\n\n

1986<\/h3>\n\n\n\n

AN INTERMOLECULAR POTENTIAL FUNCTION FOR THE FE(II)-H2O SYSTEM FROM ABINITIO CALCULATIONS<\/a> \u2014 Int J of Quantum Chemistry 1986, 30, 663-670<\/em><\/p>\n\n\n\n

Estudio te\u00f3rico de la reactividad de los carbenos \u2014 Studia Chemica 1986<\/em><\/p>\n\n\n\n

THE CORRELATION-ENERGY AND THE REACTION-MECHANISM OF 1,3-DIPOLAR CYCLOADDITIONS \u2014 Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1986<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF SEVERAL FE(H2O)N2+ CLUSTERS AT DIFFERENT TEMPERATURES<\/a> \u2014 Int J of Quantum Chemistry 1986, 29, 1373-1382<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE DEPENDENCE ON SUBSTRATE OF THE REACTIVITY OF CARBENES<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1986, 183<\/em><\/p>\n\n\n\n

1985<\/h3>\n\n\n\n

El dissolvent, medi o reactiu? \u2014 Butllet\u00ed de la Societat Catalana de Ci\u00e8ncies 1985<\/em><\/p>\n\n\n\n

SOLVENT EFFECTS ON CHEMICAL-REACTION PROFILES .1. MONTE-CARLO SIMULATION OF HYDRATION EFFECTS ON QUANTUM CHEMICALLY CALCULATED STATIONARY STRUCTURES<\/a> \u2014 The Journal of Chemical Physics 1985, 83, 3970-3982<\/em><\/p>\n\n\n\n

THE LOCATION OF TRANSITION-STATES FOR THE ADDITION OF SINGLET METHYLENE TO SUBSTITUTED ETHYLENES<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1985, 131-134<\/em><\/p>\n\n\n\n

THE REACTIVITY OF SINGLET CARBENES – AN ABINITIO STUDY<\/a> \u2014 Chemical Physics 1985, 100, 33-37<\/em><\/p>\n\n\n\n

1984<\/h3>\n\n\n\n

ABINITIO STUDY OF THE SOLVENT EFFECT ON THE BASICITY OF METHYLAMINES \u2014 Theochem-Journal of Molecular Structure 1984<\/em><\/p>\n\n\n\n

NITROPHENYL ETHERS AS POSSIBLE PHOTOAFFINITY LABELS – THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTION REVISITED<\/a> \u2014 Tetrahedron Letters 1984, 25, 4147-4150<\/em><\/p>\n\n\n\n

SOLVENT EFFECT IN THE WALDEN INVERSION REACTIONS<\/a> \u2014 Chemical Physics Letters 1984, 106, 232-236<\/em><\/p>\n\n\n\n

THE MECHANISM OF THE METHYLENE ADDITION TO ETHYLENE<\/a> \u2014 Journal of Molecular Structure: THEOCHEM 1984, 107, 227-232<\/em><\/p>\n\n\n\n

THE MIGRATION OF SOLVENT MOLECULES IN NUCLEOPHILE SUBSTITUTION-REACTIONS \u2014 Comptes Rendus De L Academie Des Sciences Serie Ii 1984<\/em><\/p>\n\n\n\n

THE USE OF QUANTUM-MECHANICS CALCULATIONS FOR THE STUDY OF CORROSION-INHIBITORS<\/a> \u2014 Corrosion Science 1984, 24, 929-933<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE 1,3-DIPOLAR CYCLO-ADDITIONS OF NITRILE YLIDES \u2014 Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1984<\/em><\/p>\n\n\n\n

1983<\/h3>\n\n\n\n

THE EFFECT OF THE CORRELATION-ENERGY ON THE MECHANISM OF THE DIELS-ALDER REACTION<\/a> \u2014 Chemical Physics Letters 1983, 102, 317-320<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE CYCLOADDITION OF CARBONYL YLIDE TO ACETYLENE \u2014 Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1983<\/em><\/p>\n\n\n\n

1982<\/h3>\n\n\n\n

METHODOLOGICAL STRATEGY IN LOCATING TRANSITION-STATES – CYCLIZATION OF THE CARBONYL YLIDE CH2=O+-CH2- AND ITS CYCLOADDITION TO ETHYLENE<\/a> \u2014 J. Chem. Soc., Perkin Trans. 2 1982, 1419-1423<\/em><\/p>\n\n\n\n

THEORETICAL INTERPRETATION OF EXPERIMENTAL-DATA ON 1,3-DIPOLAR CYCLO-ADDITIONS<\/a> \u2014 Tetrahedron 1982, 38, 1847-1852<\/em><\/p>\n\n\n\n

1979<\/h3>\n\n\n\n

THEORETICAL-STUDY OF CYCLOADDITION OF YLIDES ON ETHYLENE \u2014 Journal De Chimie Physique Et De Physico-Chimie Biologique 1979<\/em><\/p>\n\n\n\n

THEORETICAL-STUDY OF THE MECHANISM OF THE 1,3-DIPOLAR CYCLOADDITIONS<\/a> \u2014 Tetrahedron 1979, 35, 2601-2606<\/em><\/p>\n","protected":false},"excerpt":{"rendered":"

Catedr\u00e1tico em\u00e9rito      Jos\u00e9 Maria Lluch L\u00f3pez naci\u00f3 en Barcelona en 1955. Licenciado en Ciencias Qu\u00edmicas y Doctor en Ciencias Qu\u00edmicas por la Universitat Aut\u00f2noma de Barcelona (UAB) en 1977 y 1981, respectivamente. Profesor de la UAB en 1982. Catedr\u00e1tico de Qu\u00edmica F\u00edsica del Departamento de Qu\u00edmica de la UAB desde 1990. Director del Departamento […]<\/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-263","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/263","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=263"}],"version-history":[{"count":34,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/263\/revisions"}],"predecessor-version":[{"id":3574,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/263\/revisions\/3574"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/media?parent=263"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}