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Results: 1-25 | 26-26
Results: 1-25/26
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
Authors: Garcia-Viloca, M Gonzalez-Lafont, A Lluch, JM
Citation: M. Garcia-viloca et al., 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, ORG LETT, 3(4), 2001, pp. 589-592
Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction
Authors: Gonzalez-Lafont, A Lluch, JM Espinosa-Garcia-, J
Citation: A. Gonzalez-lafont et al., Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction, J PHYS CH A, 105(46), 2001, pp. 10553-10561
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
Authors: Torres, L Moreno, M Lluch, JM
Citation: L. Torres et al., 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, J PHYS CH A, 105(19), 2001, pp. 4676-4681
Ab initio based exploration of the potential energy surface for the doubleproton transfer in the first excited singlet electronic state of the 7-azaindole dimer
Authors: Moreno, M Douhal, A Lluch, JM Castano, O Frutos, LM
Citation: M. Moreno et al., Ab initio based exploration of the potential energy surface for the doubleproton transfer in the first excited singlet electronic state of the 7-azaindole dimer, J PHYS CH A, 105(15), 2001, pp. 3887-3893
The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transitionstate rate constants. II
Authors: Masgrau, L Gonzalez-Lafont, A Lluch, JM
Citation: L. Masgrau et al., The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transitionstate rate constants. II, J CHEM PHYS, 115(10), 2001, pp. 4515-4526
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.
Authors: Masgrau, L Gonzalez-Lafont, A Lluch, JM
Citation: L. Masgrau et al., 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., J CHEM PHYS, 114(5), 2001, pp. 2154-2165
A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines
Authors: Torres, L Moreno, M Lluch, JM
Citation: L. Torres et al., A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines, CHEM P LETT, 340(5-6), 2001, pp. 591-596
A QM/MM study of the racemization of vinylglycolate catalyzed by mandelateracemase enzyme
Authors: Garcia-Viloca, M Gonzalez-Lafont, A Lluch, JM
Citation: M. Garcia-viloca et al., A QM/MM study of the racemization of vinylglycolate catalyzed by mandelateracemase enzyme, J AM CHEM S, 123(4), 2001, pp. 709-721
Perspective on "On the theory of oxidation-reduction reactions involving electron transfer. I" - Marcus RA (1956) J Chem Phys 24 : 966-978
Authors: Lluch, JM
Citation: Jm. Lluch, Perspective on "On the theory of oxidation-reduction reactions involving electron transfer. I" - Marcus RA (1956) J Chem Phys 24 : 966-978, THEOR CH AC, 103(3-4), 2000, pp. 231-233
Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics
Authors: Organero, JA Moreno, M Santos, L Lluch, JM Douhal, A
Citation: Ja. Organero et al., Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics, J PHYS CH A, 104(36), 2000, pp. 8424-8431
Nuclear dynamics discrete variable representation study of the equilibriumisotope effect on H-2 binding in M(eta(2)-H-2)L-n complexes: An effective theoretical way to account for anharmonicity
Authors: Torres, L Gelabert, R Moreno, M Lluch, JM
Citation: L. Torres et al., Nuclear dynamics discrete variable representation study of the equilibriumisotope effect on H-2 binding in M(eta(2)-H-2)L-n complexes: An effective theoretical way to account for anharmonicity, J PHYS CH A, 104(33), 2000, pp. 7898-7905
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
Authors: Antinolo, A Carrillo-Hermosilla, F Fernandez-Baeza, J Garcia-Yuste, S Otero, A Rodriguez, AM Sanchez-Prada, J Villasenor, E Gelabert, R Moreno, M Lluch, JM Lledos, A
Citation: A. Antinolo et al., 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, ORGANOMETAL, 19(18), 2000, pp. 3654-3663
Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions
Authors: Villa, J Bentzien, J Gonzalez-Lafont, A Lluch, JM Bertran, J Warshel, A
Citation: J. Villa et al., Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions, J COMPUT CH, 21(8), 2000, pp. 607-625
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
Authors: Organero, JA Garcia-Ochoa, I Moreno, M Lluch, JM Santos, L Douhal, A
Citation: Ja. Organero et al., 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, CHEM P LETT, 328(1-2), 2000, pp. 83-89
On the theoretical reports on 7-azaindole base-pair phototautomerization
Authors: Douhal, A Moreno, M Lluch, JM
Citation: A. Douhal et al., On the theoretical reports on 7-azaindole base-pair phototautomerization, CHEM P LETT, 324(1-3), 2000, pp. 75-80
On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization
Authors: Douhal, A Moreno, M Lluch, JM
Citation: A. Douhal et al., On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization, CHEM P LETT, 324(1-3), 2000, pp. 81-87
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
Authors: Masgrau, L Gonzalez-Lafont, A Lluch, JM
Citation: L. Masgrau et al., 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, J PHYS CH A, 103(8), 1999, pp. 1044-1053
DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight
Authors: Guallar, V Douhal, A Moreno, M Lluch, JM
Citation: V. Guallar et al., DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight, J PHYS CH A, 103(31), 1999, pp. 6251-6256
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
Authors: Organero, JA Douhal, A Santos, L Martinez-Ataz, E Guallar, V Moreno, M Lluch, JM
Citation: Ja. Organero et al., 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, J PHYS CH A, 103(27), 1999, pp. 5301-5306
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
Authors: Villa, J Corchado, JC Gonzalez-Lafont, A Lluch, JM Truhlar, DG
Citation: J. Villa et al., 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 PHYS CH A, 103(26), 1999, pp. 5061-5074
Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides
Authors: Camanyes, S Maseras, F Moreno, N Lledos, A Lluch, JM Bertran, J
Citation: S. Camanyes et al., Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides, CHEM-EUR J, 5(4), 1999, pp. 1166-1171
Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study
Authors: Paz, JJ Moreno, M Lluch, JM
Citation: Jj. Paz et al., Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study, CHEM PHYS, 246(1-3), 1999, pp. 103-113
A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+)
Authors: Gelabert, R Moreno, M Lluch, JM Lledos, A
Citation: R. Gelabert et al., A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+), CHEM PHYS, 241(2), 1999, pp. 155-166
Effect of a complex formation on the calculated low-pressure rate constantof a bimolecular gas-phase reaction governed by tunneling
Authors: Masgrau, L Gonzalez-Lafont, A Lluch, JM
Citation: L. Masgrau et al., Effect of a complex formation on the calculated low-pressure rate constantof a bimolecular gas-phase reaction governed by tunneling, J COMPUT CH, 20(16), 1999, pp. 1685-1692
Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study
Authors: Garcia-Viloca, M Gonzalez-Lafont, A Lluch, JM
Citation: M. Garcia-viloca et al., Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study, J AM CHEM S, 121(39), 1999, pp. 9198-9207
Risultati: 1-25 | 26-26