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Results: 1-25/58
Authors:
Castillo, R
Andres, J
Moliner, V
Citation: R. Castillo et al., Quantum mechanical/molecular mechanical study on the Favorskii rearrangement in aqueous media, J PHYS CH B, 105(12), 2001, pp. 2453-2460
Authors:
Calatayud, M
Andres, J
Beltran, A
Silvi, B
Citation: M. Calatayud et al., The hierarchy of localization basins: a tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VOx+ (x=1-4) systems, THEOR CH AC, 105(4-5), 2001, pp. 299-308
Authors:
Marti, S
Andres, J
Moliner, V
Silla, E
Tunon, I
Bertran, J
Citation: S. Marti et al., Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase, THEOR CH AC, 105(3), 2001, pp. 207-212
Authors:
Calatayud, M
Andres, J
Beltran, A
Citation: M. Calatayud et al., A systematic density functional. theory study of VxOy+ and VxOY (X=2-4, Y=2-10) systems, J PHYS CH A, 105(42), 2001, pp. 9760-9775
Authors:
Llusar, R
Beltran, A
Andres, J
Fuster, F
Silvi, B
Citation: R. Llusar et al., Topological analysis of multiple metal-metal bonds in dimers of the M-2(formamidinate)(4) type with M = Nb, Mo, Tc, Ru, Rh, and Pd, J PHYS CH A, 105(41), 2001, pp. 9460-9466
Authors:
Oliva, M
Safont, VS
Andres, J
Tapia, O
Citation: M. Oliva et al., Transition state structures and intermediates modeling carboxylation reactions catalyzed by rubisco. a quantum chemical study of the role of magnesium and its coordination sphere, J PHYS CH A, 105(40), 2001, pp. 9243-9251
Authors:
Oliva, M
Safont, VS
Andres, J
Tapia, O
Citation: M. Oliva et al., Transition structures for D-ribulose-1,5-bisphosphate carboxylase/oxygenase-catalyzed oxygenation chemistry: Role of carbamylated lysine in a model magnesium coordination sphere, J PHYS CH A, 105(19), 2001, pp. 4726-4736
Authors:
Chuchani, G
Rotinov, A
Andres, J
Domingo, LR
Safont, VS
Citation: G. Chuchani et al., A combined experimental and theoretical study of the homogeneous, unimolecular decomposition kinetics of 3-chloropivalic acid in the gas phase, J PHYS CH A, 105(10), 2001, pp. 1869-1875
Authors:
Andres, J
Citation: J. Andres, Nielsen number, Artin braids, Poincare operators and multiple nonlinear oscillations, NONLIN ANAL, 47(2), 2001, pp. 1017-1028
Authors:
Sambrano, JR
de Souza, AR
Queralt, JJ
Olive, M
Andres, J
Citation: Jr. Sambrano et al., Density functional study of the 5-methylcytosine tautomers, CHEM PHYS, 264(3), 2001, pp. 333-340
Authors:
Andres, J
Malaguti, L
Taddei, V
Citation: J. Andres et al., Floquet boundary value problems for differential inclusions: a bound sets approach, Z ANAL ANWE, 20(3), 2001, pp. 709-725
Authors:
Andres, J
Bersani, AM
Lesniak, K
Citation: J. Andres et al., On some almost-periodicity problems in various metrics, ACT APPL MA, 65(1-3), 2001, pp. 35-57
Authors:
Domingo, LR
Oliva, M
Andres, J
Citation: Lr. Domingo et al., A PM3 study of the molecular mechanism for the cycloaddition between cyclopentadiene and protonated pyridine-imine derivatives, J MOL ST-TH, 544, 2001, pp. 79-90
Authors:
Sensato, FR
Filho, OT
Longo, E
Sambrano, JR
Andres, J
Citation: Fr. Sensato et al., Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models, J MOL ST-TH, 541, 2001, pp. 69-79
Authors:
Calatayud, M
Mori-Sanchez, P
Beltran, A
Pendas, AM
Francisco, E
Andres, J
Recio, JM
Citation: M. Calatayud et al., Quantum-mechanical analysis of the equation of state of anatase TiO2 - art. no. 184113, PHYS REV B, 6418(18), 2001, pp. 4113
Authors:
Beltran, A
Sambrano, JR
Calatayud, M
Sensato, FR
Andres, J
Citation: A. Beltran et al., Static simulation of bulk and selected surfaces of anatase TiO2, SURF SCI, 490(1-2), 2001, pp. 116-124
Authors:
Domingo, LR
Oliva, M
Andres, J
Citation: Lr. Domingo et al., A theoretical study of the reaction between cyclopentadiene and protonatedimine derivatives: A shift from a concerted to a stepwise molecular mechanism, J ORG CHEM, 66(18), 2001, pp. 6151-6157
Authors:
Sambrano, JR
Martins, JBL
Andres, J
Longo, E
Citation: Jr. Sambrano et al., Theoretical analysis on TiO2(110)/V surface, INT J QUANT, 85(1), 2001, pp. 44-51
Authors:
Sensato, FR
Cass, QB
Longo, E
Zukerman-Schpector, J
Custodio, R
Andres, J
Hernandes, MZ
Longo, RL
Citation: Fr. Sensato et al., Molecular structure of the molybdenum oxo-diperoxo compound MoO(O-2)(2)(OPy)(H2O): A computational and X-ray study, INORG CHEM, 40(23), 2001, pp. 6022-6025
Authors:
Orellana, C
Martinez, F
Badia, L
Millan, JM
Montero, MR
Andres, J
Prieto, F
Citation: C. Orellana et al., Trisomy rescue by postzygotic unbalanced (X;14) translocation in a girl with dysmorphic features, CLIN GENET, 60(3), 2001, pp. 206-211
Authors:
Andres, J
Canle, M
Garcia, MV
Vazquez, LFR
Santaballa, JA
Citation: J. Andres et al., A B3LYP/6-31G* study on the chlorination of ammonia by hypochlorous acid, CHEM P LETT, 342(3-4), 2001, pp. 405-410
Authors:
Oliva, M
Safont, VS
Andres, J
Tapia, O
Citation: M. Oliva et al., Electronic mechanistic pattern for C-C bond-breaking from transition structures in Rubisco's chemistry, CHEM P LETT, 340(5-6), 2001, pp. 391-399
Authors:
Beltran, A
Andres, J
Calatayud, M
Martins, JBL
Citation: A. Beltran et al., Theoretical study of ZnO (10(1)over-bar-0) and Cu/ZnO (10(1)over-bar-0) surfaces, CHEM P LETT, 338(4-6), 2001, pp. 224-230
Authors:
Calatayud, M
Silvi, B
Andres, J
Beltran, A
Citation: M. Calatayud et al., A theoretical study on the structure, energetics and bonding of VOx+ and VOx (x=1-4) systems, CHEM P LETT, 333(6), 2001, pp. 493-503
Authors:
Marti, S
Andres, J
Moliner, V
Silla, E
Tunon, I
Bertran, J
Field, MJ
Citation: S. Marti et al., A hybrid potential reaction path and free energy study of the chorismate mutase reaction, J AM CHEM S, 123(8), 2001, pp. 1709-1712