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2004 22 artículos
J. Phys. Chem. B 2004, 108, 13501-13512
Solvent and protein effects on the vibrational frequency shift and energy relaxation of the azide ligand in carbonic anhydrase
Mireia Garcia-Viloca, Kwangho Nam, Cristóbal Alhambra, Jiali Gao
J. Am. Chem. Soc. 2004, 126, 1369-1376
Dynamics of an Enzymatic Substitution Reaction in Haloalkane Dehalogenase
Kwangho Nam, Xavier Prat-Resina, Mireia Garcia-Viloca, Lakshmi S. Devi-Kesavan, Jiali Gao
Int J of Quantum Chemistry 2004, 100, 1136-1152
Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
Donald G. Truhlar, Jiali Gao, Mireia Garcia‐Viloca, Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez, Tina D. Poulsen
Theoretical Chemistry Accounts 2004
Generalized Hybrid Orbital for the Treatment of Boundary Atoms in Combined QM/MM Calculations Using the PM3 Model.
Science 2004, 303, 186-195
How enzymes work: Analysis by modern rate theory and computer simulations.
Mireia Garcia-Viloca, Jiali Gao, Martin Karplus, Donald G. Truhlar
Protein Science 2004, 13, 2341-2354
Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction
Mireia Garcia‐Viloca, Tina D. Poulsen, Donald G. Truhlar, Jiali Gao
Chem. Soc. Rev. 2004, 33, 175-182
Elongated dihydrogen complexes: what remains of the H-H Bond?
D. Michael Heinekey, Agustí Lledós, José M. Lluch
The Journal of Chemical Physics 2004, 121, 6258-6267
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
Oriol Vendrell, Miquel Moreno, José M. Lluch
Int J of Quantum Chemistry 2004, 98, 367-377
Geometry optimization and transition state search in enzymes: Different options in the microiterative method
Xavier Prat‐Resina, Josep Maria Bofill, Àngels González‐Lafont, José M. Lluch
J. Phys. Chem. A 2004, 108, 9331-9341
Ground and excited state hydrogen atom transfer reactions and cyclization of 2-acetylbenzoic acid
L. Santos, A. Vargas, M. Moreno, B. R. Manzano, J. M. Lluch, A. Douhal
J. Phys. Chem. B 2004, 108, 13831-13838
Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study on active site models in terms of Gibbs free energies
Ismael Tejero, Leif A. Eriksson, Àngels González Lafont, Jordi Marquet, José M. Lluch
J. Phys. Chem. A 2004, 108, 4536-4541
Kinetic isotope effect on the photoenolization of o-methylanthrone. A microcanonical transition state theory calculation
Ricard Casadesús, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2004, 108, 6616-6623
Molecular dynamics of excited state intramolecular proton transfer: 2-(2 ‘-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments
Oriol Vendrell, Miquel Moreno, José M. Lluch, Sharon Hammes-Schiffer
Chemical Physics Letters 2004, 398, 336-342
Photo-oxidation of lipids by singlet oxygen: a theoretical study
Ismael Tejero, Angels González Lafont, José M. Lluch, Leif A. Eriksson
Chemical Physics Letters 2004, 396, 202-207
Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch
ChemPhysChem 2004, 5, 1372-1378
Quantum dynamics study of the excited-state double-proton transfer in 2,2 ‘-bipyridyl-3,3 ‘-diol
Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 2004, 108, 5117-5125
Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation
Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Angels González Lafont, José M. Lluch
Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43
Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks
Àngels González Lafont, José M. Lluch
J. Am. Chem. Soc. 2004, 126, 8813-8822
Synthesis and properties of compressed dihydride complexes of iridium: Theoretical and spectroscopic investigations
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós, Vincent Pons, D. Michael Heinekey
J Comput Chem 2004, 25, 99-105
Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry
Ricard Casadesús, Miquel Moreno, àngels González‐Lafont, José M. Lluch, Matthew P. Repasky
J. Am. Chem. Soc. 2004, 126, 13089-13094
Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point
Àngels González Lafont, Miquel Moreno, José M. Lluch
Theor Chem Acc 2004, 111, 280-286
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method
Mireia Garcia-Viloca, Jiali Gao
2003 13 artículos
Chemical Physics 2003, 290, 319-336
A theoretical study of the ground and first excited singlet state proton transfer reaction in isolated 7-azaindole-water complexes
Ricard Casadesús, Miquel Moreno, José M. Lluch
J Comput Chem 2003, 24, 701-706
Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH -> CH3S + H2O as an example
Laura Masgrau, Àngels González–Lafont, José M. Lluch
Int J of Quantum Chemistry 2003, 93, 229-244
Determination of enzymatic reaction pathways using QM/MM methods
Gérald Monard, Xavier Prat‐Resina, Angels González‐Lafont, José M. Lluch
Chemical Physics 2003, 286, 149-163
Fast hydrogen elimination from the [Ru(PH3)(3)(CO)(H)(2)] complex in the first singlet excited states. A quantum dynamics study
Laia Torres, Ricard Gelabert, Miquel Moreno, José M. Lluch
Journal of Molecular Structure-Theochem 2003
How important is the refinement of transition state structures in enzymatic reactions?
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357
The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling
Laura Masgrau, �ngels Gonz�lez-Lafont, Jos� M. Lluch
J. Phys. Chem. A 2003, 107, 4490-4496
Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants
Laura Masgrau, Àngels González Lafont, José M. Lluch
Abstracts of Papers of the American Chemical Society 2003
Chemical kinetics of systems with complex reaction paths: Ensemble-averaged variational transition state theory with multidimensional tunneling
J. Phys. Chem. B 2003, 107, 9567-9578
Free energy surface, reaction paths, and kinetic isotope effect of short-chain Acyl-CoA dehydrogenase
Tina D. Poulsen, Mireia Garcia-Viloca, Jiali Gao, Donald G. Truhlar
J Comput Chem 2003, 24, 177-190
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
Mireia Garcia‐Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao
Journal of Molecular Biology 2003, 327, 549-560
Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase
Mireia Garcia-Viloca, Donald G Truhlar, Jiali Gao
Biochemistry 2003, 42, 13558-13575
Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase
Mireia Garcia-Viloca, Donald G. Truhlar, Jiali Gao
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 109, 133-139
Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase
J. Gao, L.S. Devi-Kesavan, M. Garcia-Viloca
2002 14 artículos
J. Am. Chem. Soc. 2002, 124, 7268-7269
Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase
Mireia Garcia-Viloca, Cristóbal Alhambra, Donald G. Truhlar, Jiali Gao
Acc. Chem. Res. 2002, 35, 341-349
The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
Donald G. Truhlar, Jiali Gao, Cristobal Alhambra, Mireia Garcia-Viloca, José Corchado, Maria Luz Sánchez, Jordi Villà
Journal of Chemical Physics 2002
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
Chemical Physics Letters 2002, 353, 154-162
On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions
Laura Masgrau, Àngels González Lafont, José M Lluch
Phys. Chem. Chem. Phys. 2002, 4, 5365-5371
On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study
Xavier Prat-Resina, Mireia Garcia-Viloca, Angels González Lafont, José M. Lluch
The Journal of Chemical Physics 2002, 117, 7094-7101
Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex
Laia Torres, Ricard Gelabert, Xavier Giménez, Miquel Moreno, José M. Lluch
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40
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
Laura Masgrau, Àngels González Lafont, José M. Lluch
Chemical Physics Letters 2002, 356, 423-430
The photoinduced intramolecular proton transfer in 2-(2 ‘-hydroxyphonyl)-4-methyloxazole embedded in beta-cyclodextrin
Ricard Casadesús, Miquel Moreno, José M. Lluch
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
Xavier Prat-Resina, Mireia Garcia-Viloca, Gerald Monard, Angels González Lafont, José M. Lluch, Josep Maria Bofill, Josep Maria Anglada
J. Am. Chem. Soc. 2002, 124, 4708-4715
Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study
Luisa Pisano, Maria Farriol, Xavier Asensio, Iluminada Gallardo, Angels González Lafont, José M. Lluch, Jordi Marquet
J. Phys. Chem. A 2002, 106, 11760-11770
Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH
Laura Masgrau, Àngels González Lafont, José M. Lluch
Abstracts of Papers American Chemical Society 2002
Calculation of solvation energies and enzyme dynamics for carbohydrates
Abstracts of Papers American Chemical Society 2002
Dynamics, pathways, and tunneling in enzymatic reactions: A modern perspective of enzyme action
Abstracts of Papers American Chemical Society 2002
Ensemble-averaged variational transition state theory with multidimensional tunneling
2001 17 artículos
J. Phys. Chem. B 2001, 105, 11326-11340
Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to liver Alcohol Dehydrogenase
Cristóbal Alhambra, José Corchado, Maria Luz Sánchez, Mireia Garcia-Viloca, Jiali Gao, Donald G. Truhlar
The Journal of Chemical Physics 2001, 114, 9953-9958
Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force
Mireia Garcia-Viloca, Cristobal Alhambra, Donald G. Truhlar, Jiali Gao
Org. Lett. 2001
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
J. Am. Chem. Soc. 2001, 123, 709-721
A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme
Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
Chemical Physics Letters 2001, 340, 591-596
A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines
Laia Torres, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 2001, 105, 3887-3893
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
Miguel Moreno, Abderrazzak Douhal, José M. Lluch, Obis Castaño, Luis M. Frutos
J. Phys. Chem. A 2001, 105, 4676-4681
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
Laia Torres, Miquel Moreno, José M. Lluch
Recent Advances in Hydride Chemistry 2001, 419-461
Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems: a unified view
Agustí Lledós, José Maria Lluch, Feliu Maseras, Miquel Moreno
Org. Lett. 2001, 3, 589-592
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
Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
The Journal of Chemical Physics 2001, 114, 2154-2165
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.
Laura Masgrau, Àngels González Lafont, José M. Lluch
The Journal of Chemical Physics 2001, 115, 4515-4526
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
Laura Masgrau, Àngels González Lafont, José M. Lluch
J. Phys. Chem. A 2001, 105, 10553-10561
Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction
Angels González Lafont, José M. Lluch, Joaquín Espinosa-García
ChemPhysChem 2001, 2, 754
Evidence for a transition between singlet and triplet states in the electrochemical reduction of 2,2 ‘-4,4 ‘-tetranitrobiphenyl
Iluminada Gallardo, Gonzalo Guirado, Jordi Marquet, Miquel Moreno
J. Phys. Chem. A 2001, 105, 7317-7320
Reply to «Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics» (J. Phys. Chem. A 2000, 104, 8424)
J. A. Organero, A. Vargas Diaz, M. Moreno, L. Santos, A. Douhal
Abstracts of Papers American Chemical Society 2001
Quantum dynamics study of hydride transfer reaction in xylose isomerase
The Journal of Chemical Physics 2001, 114, 2572-2579
Semiclassical description of diffraction and its quenching by the forward-backward version of the initial value representation
Ricard Gelabert, Xavier Giménez, Michael Thoss, Haobin Wang, William H. Miller
The Journal of Chemical Physics 2001, 114, 2562-2571
Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study
Haobin Wang, Michael Thoss, Kathy L. Sorge, Ricard Gelabert, Xavier Giménez, William H. Miller
2000 9 artículos
Chemical Physics Letters 2000, 328, 83-89
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
Juan Angel Organero, Irene Garcı́a-Ochoa, Miquel Moreno, José Maria Lluch, Lucı́a Santos, Abderrazzak Douhal
J. Comput. Chem. 2000, 21, 607-625
Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions
Jordi Vill�, J�rg Bentzien, �ngels Gonz�lez-Lafont, Jos� M. Lluch, Juan Bertran, Arieh Warshel
J. Phys. Chem. A 2000, 104, 7898-7905
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
Laia Torres, Ricard Gelabert, Miquel Moreno, José M. Lluch
Chemical Physics Letters 2000, 324, 81-87
On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization
Abderrazzak Douhal, Miquel Moreno, José Maria Lluch
Chemical Physics Letters 2000, 324, 75-80
On the theoretical reports on 7-azaindole base-pair phototautomerization
Abderrazzak Douhal, Miquel Moreno, José Maria Lluch
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2000, 103, 231-233
Perspective on «On the theory of oxidation-reduction reactions involving electron transfer. I» – Marcus RA (1956) J Chem Phys 24 : 966-978
Jos� M. Lluch
J. Phys. Chem. A 2000, 104, 8424-8431
Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics
Juan Angel Organero, Miquel Moreno, Lucía Santos, José Maria Lluch, Abderrazzak Douhal
Organometallics 2000, 19, 3654-3663
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
Antonio Antiñolo, Fernando Carrillo-Hermosilla, Juan Fernández-Baeza, Santiago García-Yuste, Antonio Otero, Ana María Rodríguez, Javier Sánchez-Prada, Elena Villaseñor, Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós
J. Phys. Chem. A 2000, 104, 10321-10327
A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator
Ricard Gelabert, Xavier Giménez, Michael Thoss, Haobin Wang, William H. Miller
1999 10 artículos
Int. J. Quant. Chem. 1999, 75, 231-243
Molecular Dynamics Simulations Can Reproduce the Subtle Differences in NADP and NHDP Binding to Isocitrate Dehydrogenase
Mireia Garcia-Viloca, Peter A. Kollman
Chemical Physics 1999, 241, 155-166
A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+)
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustı́ Lledós
J. Am. Chem. Soc. 1999, 121, 9198-9207
Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study
Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
J. Phys. Chem. A 1999, 103, 6251-6256
DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight
Víctor Guallar, Abderrazzak Douhal, Miquel Moreno, José M. Lluch
J. Comput. Chem. 1999, 20, 1685-1692
Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling
Laura Masgrau, �ngels Gonz�lez-Lafont, Jos� M. Lluch
Chemical Physics 1999, 246, 103-113
Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study
Juan J. Paz, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 1999, 103, 1044-1053
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
Laura Masgrau, Angels González Lafont, José M. Lluch
J. Phys. Chem. A 1999, 103, 5301-5306
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
Juan Angel Organero, Abderrazzak Douhal, Lucía Santos, Ernesto Martínez-Ataz, Víctor Guallar, Miquel Moreno, José M. Lluch
Chem. Eur. J. 1999, 5, 1166-1171
Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides
Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch, Juan Bertrán
J. Phys. Chem. A 1999, 103, 5061-5074
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
Jordi Villà, José C. Corchado, Angels González Lafont, José M. Lluch, Donald G. Truhlar
1998 13 artículos
The Journal of Chemical Physics 1998, 108, 8114-8122
A theoretical study of the isotope effects on the fluorescence excitation spectrum of 5-aminotropolone
Juan J. Paz, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 1998, 102, 3977-3984
Ab initio study of nitromethane deprotonation by (OH)(-)center dot nH(2)O clusters
Dario Bekšic, Juan Bertrán, José M. Lluch, James T. Hynes
Can. J. Chem. 1998, 76, 1027-1032
Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study
Silvia Álvarez-Santos, Àngels González Lafont, José M. Lluch
J. Am. Chem. Soc. 1998, 120, 8168-8176
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
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós
J. Am. Chem. Soc. 1998, 120, 5559-5567
Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -> C2H5: Variable scaling of external correlation energy for association reactions
Jordi Villà, Angels González Lafont, José M. Lluch, Donald G. Truhlar
J. Am. Chem. Soc. 1998, 120, 12141-12142
Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin
Jordi Villà, José C. Corchado, Angels González Lafont, José M. Lluch, Donald G. Truhlar
Chemical Physics 1998, 228, 1-7
On the localization of the electronic excitation in supramolecules built up by equivalent units linked by hydrogen bonds
Vı́ctor Guallar, Miquel Moreno, José M Lluch
Ber Bunsenges Phys Chem 1998, 102, 354-358
On the unexpected isotope effect on the exchange coupling constant in partially deuterated transition-metal trihydride complexes
Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 1998, 102, 10715-10722
Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction
J. Espinosa-García, E. L. Coitiño, A. González Lafont, J. M. Lluch
J. Am. Chem. Soc. 1998, 120, 10203-10209
Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds
Mireia Garcia-Viloca, Ricard Gelabert, Àngels González Lafont, Miquel Moreno, José M. Lluch
Inorg. Chem. 1998, 37, 2334-2339
Theoretical study of the effect of a Lewis acid on hydrogen exchange coupling in a trihydride metallocene: The Cp2NbH3.AlH3 system
Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch, Juan Bertrán
New J. Chem. 1998, 22, 319-326
Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A
Silvia Álvarez-Santos, Àngels González Lafont, Jose´ M. Lluch, Baldomero Oliva, Francesc X. Avile´s
J. Phys. Chem. A 1998, 102, 3420-3428
Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer
Angels González Lafont, Jordi Villà, José M. Lluch, Juan Bertrán, Rozeanne Steckler, Donald G. Truhlar
1997 12 artículos
Angewandte Chemie 1997, 109, 259-261
Lewis-Säuren begünstigen die Umwandlung eines Metallocentrihydrids in einen Diwasserstoffkomplex und die H2-Freisetzung aus ihm: das System [Cp2NbH3] + BH3
Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch, Juan Bertrán
Angew. Chem. Int. Ed. Engl. 1997, 36, 265-266
Dihydrogen formation in a trihydride metallocene and its elimination, both assisted by Lewis acids: The [Cp(2)NbH(3)]+BH3 system
Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch, Juan Bertrán
J. Am. Chem. Soc. 1997, 119, 9840-9847
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
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós
J. Phys. Chem. A 1997, 101, 8727-8733
Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond?
Mireia Garcia-Viloca, Ricard Gelabert, Angels González Lafont, Miquel Moreno, José M. Lluch
Can. J. Chem. 1997, 75, 1229-1233
Isotope effects on the reaction of proton transfer to benzene anions in ethanol
Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. A 1997, 101, 3880-3886
On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase
Mireia Garcia-Viloca, Angels González Lafont, José M. Lluch
The Journal of Chemical Physics 1997, 107, 6275-6282
On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study
Juan J. Paz, Miquel Moreno, José M. Lluch
Organometallics 1997, 16, 3805-3814
Structure and dynamics of LRh»H-4» (L=Cp, Tp) systems. A theoretical study
Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós
J. Am. Chem. Soc. 1997, 119, 6107-6114
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
Antonio Antiñolo, Fernando Carrillo-Hermosilla, Mariano Fajardo, Santiago Garcia-Yuste, Antonio Otero, Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch
J. Am. Chem. Soc. 1997, 119, 1081-1086
Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds
Mireia Garcia-Viloca, Angels González Lafont, José M. Lluch
Molecular Physics 1997, 92, 393-398
Theoretical study of the unimolecular dissociation of the acetone cation radical
By MARIA DOLORES CENO, ANGELS GONZALEZ-LAFONT, JOSE M. LLUCH and JUAN BERTRAN
The Journal of Chemical Physics 1997, 107, 7266-7274
Understanding the activation energy trends for the C2H4+OH->C2H4OH reaction by using canonical variational transition state theory
Jordi Villà, Angels González Lafont, José M. Lluch, José C. Corchado, Joaquı́n Espinosa-Garcı́a
1996 10 artículos
J. Phys. Chem. 1996, 100, 19789-19794
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
Víctor Guallar, Miquel Moreno, José M. Lluch, Francisco Amat-Guerri, Abderrazzak Douhal
J. Phys. Chem. 1996, 100, 19389-19397
Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation
Jordi Villà, Angels González Lafont, José M. Lluch
Chemical Physics 1996, 204, 419-427
On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process?
Santiago Camanyes, JoséM. Lluch, Juan Bertrán
Molecular Physics 1996, 89, 633-644
On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme
JORDI VILLÀ, ANGELS GONZALÉZ-LAFONT, JOSÉ M. LLUCH, JUAN BERTRÁN
Chemical Physics Letters 1996, 256, 370-376
Theoretical study of molecular dynamics in model base pairs
Abderrazzak Douhal, Victor Guallar, Miquel Moreno, Jose Maria Lluch
J. Am. Chem. Soc. 1996, 118, 4617-4621
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)
Santiago Camanyes, Feliu Maseras, Miquel Moreno, Agustí Lledós, José M. Lluch, Juan Bertrán
New Journal of Chemistry 1996
Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions
Journal of Molecular Structure: THEOCHEM 1996, 371, 161-169
Tunnelling paths for proton transfer reactions in solution. A discussion over a simplified model
Ricard Gelabert, Miquel Moreno, JoséM. Lluch
J. Chem. Soc., Faraday Trans. 1996, 92, 373-375
alpha-bond cleavage upon electronic excitation of acetyl chloride – Study of CI single surfaces by full geometry optimization
Xavier Martin, Miquel Moreno, José M. Lluch
J. Am. Chem. Soc. 1996, 118, 5737-5744
Are anion radicals nucleophiles and/or outersphere electron donors? An ab initio study of the reaction of ethylene and formaldehyde anion radicals with methyl fluoride and chloride
Juan Bertran, Iluminada Gallardo, Miquel Moreno, Jean-Michel Savéant
1995 6 artículos
The Journal of Chemical Physics 1995, 103, 353-359
BIDIMENSIONAL TUNNELING SPLITTING IN THE (A)OVER-TILDE(1)B(2) AND (X)OVER-TILDE(1)A(1) STATES OF TROPOLONE
Juan J. Paz, Miquel Moreno, José M. Lluch
J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455
CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION
Victor Pérez, Angels González Lafont, José M. Lluch, Juan Bertrán
J. Am. Chem. Soc. 1995, 117, 1069-1075
QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN [(C2H5)IR(L)H-3](+) COMPLEXES (L=PH3, CO) – A COMBINED AB-INITIO TUNNELING DYNAMICS STUDY
Abdellah Jarid, Miquel Moreno, Agusti Lledos, Jose M. Lluch, Juan Bertran
Journal of Molecular Liquids 1995, 63, 77-88
SOLVENT FLUCTUATIONS IN ELECTRON-TRANSFER PROCESSES
Víctor Pérez, JoséM. Lluch, Juan Bertrán
25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995
Structures of the transition state in condensed phases
J. Org. Chem. 1995, 60, 3814-3825
TOPOLOGICALLY CONTROLLED COULOMBIC INTERACTIONS, A NEW TOOL IN THE DEVELOPING OF NOVEL REACTIVITY – PHOTOCHEMICAL AND ELECTROCHEMICAL CLEAVAGE OF PHENYL ALKYL ETHERS
Jorge Marquet, Eduard Cayon, Xavier Martin, Francisco Casado, Iluminada Gallardo, Miquel Moreno, Jose M. Lluch