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2014 9 articles
J Comput Aided Mol Des 2014, 28, 1077-1091
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant
Ayax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
Org. Biomol. Chem. 2014, 12, 2645-2655
A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide: GalNAc transferase-T2
Hansel Gómez, Raúl Rojas, Divya Patel, Lawrence A. Tabak, José M. Lluch, Laura Masgrau
J. Am. Chem. Soc. 2014, 136, 3542-3552
Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein
Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2014, 15, 4049-4054
Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study
Reynier Suardíaz, Laura Masgrau, José M. Lluch, Àngels González‐Lafont
Org. Biomol. Chem. 2014, 12, 9845-9852
New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment
Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2014, 15, 2303-2310
Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study
Reynier Suardíaz, Laura Masgrau, José M. Lluch, Àngels González‐Lafont
Febs Journal 2014
Regio- and stereospecificity of arachidonic acid oxygenation catalyzed by Leu597 mutants of rabbit 15-lipoxygenase. A quantum mechanics/molecular mechanics study
ACS Catal. 2014, 4, 4351-4363
Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C-H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation
Patricia Saura, Reynier Suardíaz, Laura Masgrau, José M. Lluch, Àngels González Lafont
Educació Química 2014
Com ajuden els àtoms a aprendre química i quines dificultats generen?
2013 9 articles
Phys. Chem. Chem. Phys. 2013, 15, 20236
A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms
Miquel Moreno, Juan Manuel Ortiz-Sánchez, Ricard Gelabert, José M. Lluch
Theor Chem Acc 2013, 132, 1327
A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2013, 117, 3747-3754
An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases
Reynier Suardíaz, Laura Masgrau, José M. Lluch, Àngels González Lafont
J. Chem. Theory Comput. 2013, 9, 1731-1742
How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?
Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2013, 14, 3777-3787
On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study
Reynier Suardíaz, Laura Masgrau, José M. Lluch, Àngels González‐Lafont
Febs Journal 2013
On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases
J. Am. Chem. Soc. 2013, 135, 7053-7063
Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine alpha 1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases
Hansel Gómez, José M. Lluch, Laura Masgrau
Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2013, 1831, 1079-1088
Role of Arg403 for thermostability and catalytic activity of rabbit 12/15-lipoxygenase
Almerinda Di Venere, Thomas Horn, Sabine Stehling, Giampiero Mei, Laura Masgrau, Àngels González Lafont, Hartmut Kühn, Igor Ivanov
New J. Chem. 2013, 37, 3183
Experimental and theoretical evidence of unsupported Ag-Ag interactions in complexes with triazine-based ligands. Subtle effects of the symmetry of the triazine substituents
M. Pilar Carranza, Blanca R. Manzano, Félix A. Jalón, Ana M. Rodríguez, Lucía Santos, Miquel Moreno
2012 9 articles
Carbohydrate Research 2012, 356, 204-208
Essential role of glutamate 317 in galactosyl transfer by alpha 3GalT: a computational study
Hansel Gómez, José M. Lluch, Laura Masgrau
Biophysical Chemistry 2012, 161, 17-28
Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics
Manuel Montenegro, Laura Masgrau, Àngels González Lafont, José M. Lluch, Mireia Garcia-Viloca
Proteins 2012, 80, 703-712
Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?
Igor Ivanov, Weifeng Shang, Lea Toledo, Laura Masgrau, Dmitri I. Svergun, Sabine Stehling, Hansel Gómez, Almerinda Di Venere, Giampiero Mei, José M. Lluch, Ewa Skrzypczak‐Jankun, Àngels González‐Lafont, Hartmut Kühn
J. Phys. Chem. B 2012, 116, 14302-14310
Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins
Carlos Randino, Miquel Moreno, Ricard Gelabert, José M. Lluch
J. Am. Chem. Soc. 2012, 134, 4743-4752
Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-alpha-1,4-galactosyltransferase C Transfers alpha-Galactose via an Oxocarbenium Ion-like Transition State
Hansel Gómez, Iakov Polyak, Walter Thiel, José M. Lluch, Laura Masgrau
J. Phys. Chem. B 2012, 116, 12406-12414
Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase
Edgar Mixcoha, Mireia Garcia-Viloca, José M. Lluch, Àngels González Lafont
J. Am. Chem. Soc. 2012, 134, 20544-20553
Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303
Isaias Lans, Milagros Medina, Edina Rosta, Gerhard Hummer, Mireia Garcia-Viloca, José M. Lluch, Àngels González Lafont
Chemistry A European J 2012, 18, 9807-9812
Bidirectional Redox Molecular Switches: Electron-induced Cyclization and Cycloreversion Processes in Metacyclophanes
Iluminada Gallardo, Gonzalo Guirado, Miquel Moreno, Gemma Prats, Michinori Takeshita
Organometallics 2012, 31, 3087-3100
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
Gustavo Espino, Agustín Caballero, Blanca R. Manzano, Lucía Santos, Mercedes Pérez-Manrique, Miquel Moreno, Félix A. Jalón
2011 8 articles
J. Am. Chem. Soc. 2011, 133, 6692-6702
Temperature dependence of the kinetic isotope effects in thymidylate synthase. a theoretical study
Natalia Kanaan, Silvia Ferrer, Sergio Martí, Mireia Garcia-Viloca, Amnon Kohen, Vicent Moliner
Phys. Chem. Chem. Phys. 2011, 13, 530-539
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
Manuel Montenegro, Mireia Garcia-Viloca, José M. Lluch, Àngels González Lafont
The Journal of Chemical Physics 2011, 134, 074115
A method to compute probability current in generic coordinates
Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
Computational and Theoretical Chemistry 2011, 965, 249-258
A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation
Juan M. Ramírez-Anguita, Àngels González Lafont, José M. Lluch
Theor Chem Acc 2011, 128, 569-577
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene
Juan Manuel Ramírez-Anguita, Ricard Gelabert, Àngels González Lafont, Miquel Moreno, José M. Lluch
Phys. Chem. Chem. Phys. 2011, 13, 14960
Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies
Carlos Randino, Marcin Ziółek, Ricard Gelabert, Juan Angel Organero, Michal Gil, Miquel Moreno, José M. Lluch, Abderrazzak Douhal
J Comput Aided Mol Des 2011, 25, 825-835
Substrate binding to mammalian 15-lipoxygenase
Lea Toledo, Laura Masgrau, José M. Lluch, Àngels González Lafont
J Comput Chem 2011, 32, 2104-2118
Variational Transition-State Theory Study of the Rate Constant of the DMS center dot OH Scavenging Reaction by O-2
Juan M. RamíRez‐Anguita, àngels González‐Lafont, José M. Lluch
2010 7 articles
Journal of Physical Chemistry B 2010
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
Chemistry A European J 2010, 16, 6693-6703
Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study
Juan Manuel Ortiz‐Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch, Josep M. Anglada, Josep M. Bofill
J. Phys. Chem. A 2010, 114, 2768-2777
Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction
Àngels González Lafont, José M. Lluch, Adrián Varela-Álvarez, José A. Sordo
J. Phys. Chem. B 2010, 114, 7037-7046
Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases
Lea Toledo, Laura Masgrau, Jean-Didier Maréchal, José M. Lluch, Àngels González Lafont
J. Phys. Chem. B 2010, 114, 3368-3379
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
Isaias Lans, José Ramón Peregrina, Milagros Medina, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
ChemPhysChem 2010, 11, 3696-3703
Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions
Juan M. Ortiz‐Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
Inorg. Chem. 2010, 49, 3828-3835
First Examples of a Modulated Bridging mu(2)-1:2 kappa N-Triazine in Double Helical Silver Compounds. Experimental and Theoretical Evidence
M. Pilar Carranza, Blanca R. Manzano, Félix A. Jalón, Ana M. Rodríguez, Lucía Santos, Miquel Moreno
2009 10 articles
J. Am. Chem. Soc. 2009, 131, 2687-2698
Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase
J. Javier Ruiz-Pernía, Mireia Garcia-Viloca, Sudeep Bhattacharyya, Jiali Gao, Donald G. Truhlar, Iñaki Tuñón
J. Phys. Chem. A 2009, 113, 14161-14169
A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues
Ricard Gelabert, Miquel Moreno, José M. Lluch
Theor Chem Acc 2009, 124, 197-215
Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A
Manuel Montenegro, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
J Comput Chem 2009, 30, 173-182
Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study
Juan M. Ramírez‐Anguita, Àngels González‐Lafont, José M. Lluch
J Comput Chem 2009, 30, 1477-1489
Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study
Juan M. Ramírez‐Anguita, Àngels González‐Lafont, José M. Lluch
Theor Chem Acc 2009, 123, 93-103
Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study
Juan M. Ramírez-Anguita, Àngels González Lafont, José M. Lluch
J. Am. Chem. Soc. 2009, 131, 3509-3521
How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase
Eduard Puig, Edgar Mixcoha, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
Theor Chem Acc 2009, 123, 1-2
The 65th birthday of Professor Santiago Olivella Nello
Josep M. Anglada, Josep Maria Bofill, José M. Lluch
Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235
The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers
Xavier Asensio, Àngels González Lafont, Jordi Marquet, José M. Lluch, Michel Geoffroy
Lifescienceslab. 2009
Lipoxigenasa y glutamato racemasa: dos dianas terapéuticas
2008 6 articles
J. Chem. Theory Comput. 2008, 4, 1138-1150
A potential energy function for heterogeneous proton-wires. Ground end photoactive states of the proton-wire in the green fluorescent protein
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2008, 112, 328-335
Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction
Àngels González Lafont, José M. Lluch, Adrián Varela-Álvarez, José A. Sordo
The Journal of Chemical Physics 2008, 129, 214308
Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline
Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2008, 112, 13443-13452
Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2008, 112, 5500-5511
Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2008, 9, 2068-2076
Study of the photochemical properties and conical intersections of [2,2′-bipyridyl]-3-amine-3′-ol
Juan Manuel Ortiz‐Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
2007 12 articles
J Comput Chem 2007, 28, 997-1005
A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1
Ismael Tejero, Àngels González‐Lafont, José M. Lluch
ChemPhysChem 2007, 8, 1199-1206
A comparative study on the photochemistry of two bipyridyl derivatives: [2,2 ‘-bipyridyl]-3,3 ‘-diamine and [2,2 ‘-bipyridyl]-3,3 ‘-diol
Juan Manuel Ortiz‐Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
J Comput Aided Mol Des 2007, 21, 603-615
Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate
Manuel Montenegro, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
The Journal of Chemical Physics 2007, 127, 084318
Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone
Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2007, 8, 255-263
Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen
Núria González‐García, Àngels González‐Lafont, José M. Lluch
J. Phys. Chem. A 2007, 111, 7825-7832
Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications
Núria González-García, Àngels González Lafont, José M. Lluch
Chemistry A European J 2007, 13, 1180-1190
Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants
Montserrat Ochando‐Pardo, Ignacio Nebot‐Gil, Àngels González‐Lafont, José M. Lluch
J. Phys. Chem. B 2007, 111, 2385-2397
New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations
Eduard Puig, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch, Martin J. Field
J. Phys. Chem. A 2007, 111, 10090-10097
Secondary kinetic isotope effect on the photoenolization of triplet O-methylanthrones. A microcanonical transition state theory calculation
Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2007, 111, 5684-5693
Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions
Ismael Tejero, Àngels González Lafont, José M. Lluch, Leif A. Eriksson
J. Am. Chem. Soc. 2007, 129, 5846-5854
Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study
Ismael Tejero, Núria González-García, Àngels González Lafont, José M. Lluch
Abstracts of Papers of the American Chemical Society 2007
PHYS 303-Using statistical mechanics with quantum mechanics for enzymes and nanoparticles
2006 11 articles
J. Chem. Theory Comput. 2006, 2, 236-245
Path integral simulations of proton transfer reactions in aqueous solution using combined QM/MM potentials
Dan Thomas Major, Mireia Garcia-Viloca, Jiali Gao
J. Am. Chem. Soc. 2006, 128, 16851-16863
A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase
Silvia Ferrer, Iñaki Tuñón, Sergio Martí, Vicente Moliner, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
J. Phys. Chem. A 2006, 110, 1145-1151
Charge-transfer pi pi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description
Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2006, 110, 24708-24719
Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1
Ismael Tejero, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch, Darrin M. York
Chemical Physics 2006, 328, 410-420
Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone
Ricard Casadesús, Miquel Moreno, José M. Lluch
Chemical Physics 2006, 325, 243-250
On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study
Ricard Casadesús, Oriol Vendrell, Miquel Moreno, José M. Lluch, Keiji Morokuma
J. Phys. Chem. A 2006, 110, 717-725
On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic
Eduard Puig, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
J. Am. Chem. Soc. 2006, 128, 3564-3574
Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: Classical molecular dynamics and multiconfigurational electronic structure calculations
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Chem. Theory Comput. 2006, 2, 895-904
Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems
Núria González-García, Jingzhi Pu, Àngels González Lafont, José M. Lluch, Donald G. Truhlar
J. Phys. Chem. A 2006, 110, 4649-4656
Theoretical study on the excited-state intramolecular proton transfer in the aromatic Schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach
Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 2006, 110, 798-808
Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction
Núria González-García, Àngels González Lafont, José M. Lluch
2005 16 articles
J. Am. Chem. Soc. 2005, 127, 14879-14886
Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase
Jingzhi Pu, Shuhua Ma, Mireia Garcia-Viloca, Jiali Gao, Donald G. Truhlar, Amnon Kohen
J. Chem. Theory Comput. 2005, 1, 750-761
A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions
Silvia Ferrer, J. Javier Ruiz-Pernía, Iñaki Tuñón, Vicente Moliner, Mireia Garcia-Viloca, Angels González Lafont, José M. Lluch
J. Org. Chem. 2005, 70, 1718-1727
A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies
Ismael Tejero, Imma Huertas, Àngels González Lafont, José M. Lluch, Jordi Marquet
J. Chem. Theory Comput. 2005, 1, 737-749
A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase
Eduard Puig, Mireia Garcia-Viloca, Àngels González Lafont, Inés López, Xavier Daura, José M. Lluch
J. Org. Chem. 2005, 70, 540-548
A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds
Xavier Asensio, Àngels González Lafont, Jordi Marquet, José M. Lluch
J. Am. Chem. Soc. 2005, 127, 5632-5640
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+)
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós, D. Michael Heinekey
J Comput Chem 2005, 26, 569-583
Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH
Núria González‐García, Àngels González‐Lafont, José M. Lluch
Chemistry A European J 2005, 11, 6315-6325
Elongated dihydrogen versus compressed dihydride complexes: The temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them
Ricard Gelabert, Miquel Moreno, José M. Lluch
Chemical Physics Letters 2005, 409, 255-259
Enthalpies of formation of isoprene’s major oxidation byproducts
Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Àngels González Lafont, José M. Lluch
Chemical Physics Letters 2005, 405, 187-192
On the planarity of the tropolone molecule in the A(similar to 1)B(2) excited state: A time dependent DFT geometry optimisation
Ricard Casadesús, Oriol Vendrell, Miquel Moreno, José M. Lluch
ChemPhysChem 2005, 6, 1567-1573
Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study
Montserrat Ochando‐Pardo, Ignacio Nebot‐Gil, Àngels González‐Lafont, José M. Lluch
J. Phys. Chem. B 2005, 109, 21089-21101
Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: A QM/MM molecular dynamics free energy study
Xavier Prat-Resina, Àngels González Lafont, José M. Lluch
Journal of Photochemistry and Photobiology A: Chemistry 2005, 173, 365-374
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
Ricard Casadesús, Miquel Moreno, José M. Lluch
Enseñanza de las Ciencias. Revista de Investigación y experiencias didácticas. Número extra. VII Congreso Internacional sobre Investigación de la Didáctica de las Ciencias: Educación científica para la ciudadanía. 2005
Resolver problemas para aprender: una propuesta para el desarrollo de competencias de pensamiento científico en la Facultad de Ciencias.
J. Am. Chem. Soc. 2005, 127, 15364-15365
Facile Ru-H-2 heterolytic activation and intramolecular proton transfer assisted by basic N-centers in the ligands
Félix A. Jalón, Blanca R. Manzano, Agustín Caballero, M. Carmen Carrión, Lucía Santos, Gustavo Espino, Miquel Moreno
Can. J. Chem. 2005, 83, 2106-2119
Theoretical, dynamic, and structural studies of the phenyl rotation in bispentafluorophenyl palladium complexes with scorpion-type ligands
M Carmen Carrión, Félix A Jalón, Isabel López-Solera, Blanca R Manzano, Francisco Sepúlveda, Lucía Santos, Ana María Rodríguez, Miquel Moreno, Martín Martínez-Ripoll