Publications

1990 1991 1992 1993 1994 1995 1996 1997 1998 1999
2000 2001 2002 2003 2004 2005 2006 2007 2008 2009
2010 2011 2012 2013

2013

2012

2011

2010

  • Modulating the photochemistry of bipyridylic compounds by symmetric substitutions.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno, J.M. Lluch
    ChemPhysChem, 2010, 11, 3696-3703

  • Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.
    L. Toledo, L. Masgrau, J.-D. Maréchal, J.M. Lluch, À. González-Lafont
    Journal of Physical Chemistry B, 2010, 114, 7037-7046

  • Bipyridyl derivatives as photomemory devices: A comparative electronic-structure study.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno, J.M. Lluch, J.M. Anglada, J.M. Bofill
    Chemistry. A European Journal, 2010, 16, 6693-6073

  • First Examples of a Modulated Bridging μ2-1:2κN-Triazine in Double Helical Silver Compounds. Experimental and Theoretical Evidence
    M.P. Carranza, B.R. Manzano, F.A. Jalón, A.M. Rodríguez, L. Santos, M. moreno.
    Inorganic Chemistry, 2010, 49, 3828-3835

  • Canonical Variational Transition-State Theory of the CF3CHFCH2F + OH reaction.
    À. González-Lafont, J.M. Lluch, A. Varela-Àlvarez, J.A. Sordo
    Journal of Physical Chemistry A, 2010, 144, 2768-2777

  • 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.
    I. Lans, J.R. Peregrina, M. Medina, M. Garcia-Viloca, À. González-Lafont, J.M. Lluch
    Journal of Physical Chemistry B, 2010, 114, 3368-3379

2009

2008

  • Canonical variational transition state theory study of the CF3CH2CH3 + OH reaction.
    À. González-Lafont, J.M. Lluch, A. Varela-Àlvarez, J.A. Sordo
    Journal of Physical Chemistry B, 2008, 112, 328-335

  • Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation.
    O. Vendrell, R. Gelabert, M. Moreno , J.M. Lluch
    Journal of Physical Chemistry B, 2008, 112, 5500-5511

  • A potential energy function for heterogeneous proton-wires. Ground and photoactive states of the proton-wire in the green fluorescent protein.
    O. Vendrell, R. Gelabert, M. Moreno , J.M. Lluch
    Journal of Chemical Theory and Computation, 2008, 4, 1138-1150

  • Formation pathways of DMSO from DMS·OH in the presence of O2 and NOX: A theoretical study.
    J.M. Ramírez-Anguita, À. González-Lafont , J.M. Lluch
    Journal of Computational Chemistry, 2008, 30, 173-182

  • Study of the photochemical properties and conical intersections of [2,2'-bipyridyl]-3-amine-3'-ol.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno , J.M. Lluch
    ChemPhysChem, 2008, 9, 2068-2076

  • Exploring the effects on intramolecular vibrational energy redistribution on the operation of the proton wire in green fluorescent protein.
    O. Vendrell, R. Gelabert, M. Moreno , J.M. Lluch
    Journal of Physical Chemistry B, 2008, 112, 13433-13452

  • Flavin role in the protein-protein interaction and electron transfer: from photosystem I to NADPH, a case study.
    J.R. Peregrina, I. Lans, A. Sánchez-Azqueta, S. Frago, M. Medina, À. González-Lafont, J.M. Lluch and M. García-Viloca
    Flavins and Flavoproteins 2008, edited by S. Frago, C. Gómez-Moreno and M. Medina, Prensas Universitarias de Zaragoza, Zaragoza, 2008, p. 89-98

  • Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno , J.M. Lluch
    Journal of Chemical Physics, 2008, 129, 214308-1 - 214308-11

  • Formation pathways of DMSO2 in the addition channel of the OH-initiated DMS oxidation: A theoretical study.
    J.M. Ramírez-Anguita, À. González-Lafont , J.M. Lluch
    Journal of Computational Chemistry, 2008, 30, 1477-1489

2007

  • Methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants.
    M. Ochando-Pardo, I. Nebot Gil, À. González-Lafont, J.M. Lluch
    Chemistry: A European Journal, 2007, 13, 1180-1190

  • Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen.
    N. González-García, À. González-Lafont, J.M. Lluch
    ChemPhysChem, 2007, 8, 255-263

  • New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations.
    E. Puig, M. García-Viloca, À. González-Lafont, J.M. Lluch, M.J. Field
    J. Phys. Chem. B, 2007, 111, 2385-2397

  • A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.
    I. Tejero, À. González-Lafont, J.M. Lluch
    J. Comput. Chem., 2007, 28, 997-1005

  • Tunneling in green tea: Understanding the antioxidant activity of catechol containing compounds. A variational transition state theory study.
    I. Tejero, N. González-García, À. González-Lafont, J.M. Lluch
    J. Am. Chem. Soc., 2007, 129, 5846-5854

  • A comparative study on the photochemistry of two bipyridyl derivatives: [2,2'-bipyridyl]3-3'-diamine and [2,2'-bipyridyl]3-3'-diol.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno, J.M. Lluch
    ChemPhysChem, 2007, 8, 1199-1206

  • Theoretical modeling of hydroxyl-radical-induced lipid peroxydation reactions.
    I. Tejero, À. González-Lafont, J.M. Lluch, L.A. Eriksson
    J. Phys. Chem. B, 2007, 111, 5685-5693

  • Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications.
    N. González-García, À. González-Lafont, J.M. Lluch
    J. Phys. Chem. A, 2007, 111, 7825-7832

  • Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphtone.
    J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno, J.M. Lluch
    J. Chem. Phys., 2007, 127, 084318-1 - 084318-8

  • Secondary kinetic isotope effect on the photoenolization of triplet o-methylanthrones. A microcanonical transition state theory calculation.
    M. Moreno ,J.M. Lluch
    J. Phys. Chem. A, 2007, 111, 10090-10097

  • Comparative study of the prereactive protein kinase A Michaelis complex with kemptide substrate.
    M. Montenegro, M. García-Viloca, À. González-Lafont, ,J.M. Lluch
    Journal of Computer-Aided Molecular Design, 2007, 21, 603-615

2006

2005

2004

2003

2002

2001

  • Variational transition state calculations of the CH2F2 + OH hydrogen abstraction reaction.
    À. González-Lafont, J. Espinosa-García, J.M Lluch
    Journal of Physical Chemistry A, 2001, 105, 10553

  • 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.
    M. Moreno, A. Douhal, J.M. Lluch, O. Castaño, L.M. Frutos
    Journal of Physical Chemistry A, 2001, 105, 3887

  • Equilibrium isotope effect for the W(CO)3(PCy3)2/W(CO)3(PCy3)2η2-H2). Tautomeric Equilibrium: A Nuclear Dynamics Variable Representation Study.
    L. Torres, M. Moreno, J.M. Lluch
    Journal of Physical Chemistry A, 2001, 105, 4676

  • A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines.
    L. Torres, M. Moreno, J.M. Lluch
    Chemical Physics Letters, 2001, 340, 591

  • 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
    L. Masgrau, À. González-Lafont, J.M. Lluch
    Journal of Chemical Physics, 2001, 114, 2154

  • The reactions CHnD4-n + OH → P and CH4 + OD → HOD + CH3 as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II
    L. Masgrau, À. González-Lafont, J.M. Lluch
    Journal of Chemical Physics, 2001, 115 (10), 4515-4526

  • A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme.
    M. Garcia-Viloca, À. González-Lafont, J.M. Lluch
    Journal of the American Chemical Society, 2001, 123, 709

  • 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.
    M. Garcia-Viloca, À. González-Lafont, J.M. Lluch
    Organic Letters, 2001, 3, 589

2000

  • A Nuclear Dynamics DVR Study of the Equilibrium Isotope Effect on H2 Binding in M(η2-H2)Ln Complexes: An Effective Theoretical Way to Account for Anharmonicity.
    L. Torres, R. Gelabert, M. Moreno, J.M. Lluch
    Journal of Physical Chemsitry A, 2000, 33, 7898

  • Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.
    J. Villà, J. Bentzien, À. González-Lafont, J.M. Lluch, J.Bertran, A. Warshel
    Journal of Computational Chemistry, 2000, 21, 607

  • Structure and dynamics of [Nb(η5-C5H4SiMe3)22-H2br2)] (R2 = O2C6H4, C8H14, H2) complexes. A combined experimental and theoretical study.
    A. Antiñolo, F. Carrillo-Hermosilla, J. Fernández-Baeza, S. García-Yuste, A. Otero, A.M. Rodríguez, J. Sánchez-Prada, E. Villaseñor, R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós
    Organometallics, 2000, 19, 3654

  • Perspective on "On the theory of oxidation-reduction reactions involving electron transfer. I"
    J.M. Lluch
    Theoretical Chemistry Accounts, 2000, 103, 231-233

  • On the theoretical reports on 7-azaindole base-pair phototautomerization.
    A. Douhal, M. Moreno, J.M. Lluch
    Chemical Physics Letters, 2000, 324, 75

  • On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization
    A. Douhal, M. Moreno, J.M. Lluch
    Chemical Physics Letters, 2000, 324, 81

  • A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in S0 state.
    J.A. Organero, I. García-Ochoa, M. Moreno, J.M. Lluch, L. Santos, A. Douhal
    Chemical Physics Letters, 2000, 328, 83

  • Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in S1 state: A theoretical insight into its photophysic.
    J.A. Organero, M. Moreno, L. Santos, J.M. Lluch, A. Douhal
    Journal of Physical Chemistry A, 2000, 104, 8424

1999

  • Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study.
    M. Garcia-Viloca, À. González-Lafont, J.M. Lluch
    Journal of the American Chemical Society, 1999, 121, 9198

  • Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.
    L. Masgrau, À. González-Lafont, J.M. Lluch
    Journal of Computational Chemistry, 1999, 20, 1685

  • DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs. A theoretical insight.
    V. Guallar, A. Douhal, M. Moreno, J.M. Lluch
    Journal of Physical Chemistry A, 1999, 103, 6251

  • Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study.
    J.J. Paz, M. Moreno, J.M. Lluch
    Chemical Physics, 1999, 246, 103

  • Proton-transfer reaction in isolated and water complexed 8-hydroxyimidazo[1,2-a]pyridine in the S0 and S1 electronic states. A theoretical study.
    J.A. Organero, A. Douhal, L. Santos, E. Martínez-Ataz, V. Guallar, M. Moreno, J.M. Lluch
    Journal of Physical Chemistry A, 1999, 103, 5301

  • 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.
    J. Villà, J.C. Corchado, À. González-Lafont, J.M. Lluch, D.G. Truhlar
    Journal of Physical Chemistry A, 1999, 103, 5061

  • Mechanism of the gas-phase HO + H2O -- H2O + OH reaction and several associatedisotope exchange reactions. A canonical variational transition state theory plus multidimensional tunneling calculation.
    L. Masgrau, À. González-Lafont, J.M. Lluch
    Journal of Physical Chemistry A, 1999, 103, 1044

  • A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(η2 - H2)(C5H5) (H2PCH2PH2)]+.
    R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós
    Chemical Physics, 1999, 241, 155

  • Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides.
    S. Camanyes, F. Maseras, M. Moreno, A. Lledós, J.M. Lluch, J. Bertrn
    Chemistry: A European Journal, 1999, 5, 1166

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NEWS

6 / 3 / 2012

The new web of the dynamics group has been released.