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Results: 1-25/29
Authors:
Dolker, N
Maseras, F
Lledos, A
Citation: N. Dolker et al., A density functional study on the effect of the trans axial ligand of cobalamin on the homolytic cleavage of the Co-C bond, J PHYS CH B, 105(31), 2001, pp. 7564-7571
Authors:
Carbo, JJ
Eisenstein, O
Higgitt, CL
Klahn, AH
Maseras, F
Oelckers, B
Perutz, RN
Citation: Jj. Carbo et al., The reaction of the unsaturated rhenium fragment {Re(eta(5)-C5Me5)(CO)(2)}with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(eta(2)-C6H4F2) and a [1,4]-metallotropic shift, J CHEM S DA, (9), 2001, pp. 1452-1461
Authors:
Barrio, P
Castarlenas, R
Esteruelas, MA
Lledos, A
Maseras, F
Onate, E
Tomas, J
Citation: P. Barrio et al., Reactions of a hexahydride-osmium complex with aromatic ketones: C-H activation versus C-F activation, ORGANOMETAL, 20(3), 2001, pp. 442-452
Authors:
Esteruelas, MA
Lledos, A
Martin, M
Maseras, F
Oses, R
Ruiz, N
Tomas, J
Citation: Ma. Esteruelas et al., Synthesis and characterization of mixed-phosphine osmium polyhydrides: Hydrogen delocalization in [OsH5P3](+) systems, ORGANOMETAL, 20(25), 2001, pp. 5297-5309
Authors:
Barea, G
Maseras, F
Lledos, A
Citation: G. Barea et al., Unexpectedly large basis set effects on the binding of O-2 to heme complexes, INT J QUANT, 85(2), 2001, pp. 100-108
Authors:
Comba, P
Lledos, A
Maseras, F
Remenyi, R
Citation: P. Comba et al., Hybrid quantum mechanics/molecular mechanics studies of the active site ofthe blue copper proteins amicyanin and rusticyanin, INORG CHIM, 324(1-2), 2001, pp. 21-26
Authors:
Nave, PM
Draganjac, M
Ward, B
Cordes, AW
Barclay, TM
Cundari, TR
Carbo, JJ
Maseras, F
Citation: Pm. Nave et al., Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex, INORG CHIM, 316(1-2), 2001, pp. 13-18
Authors:
Carbo, JJ
Maseras, F
Bo, C
van Leeuwen, PWNM
Citation: Jj. Carbo et al., Unraveling the origin of regioselectivity in rhodium diphosphine catalyzedhydroformylation. A DFT QM/MM study, J AM CHEM S, 123(31), 2001, pp. 7630-7637
Authors:
Jaffart, J
Etienne, M
Maseras, F
McGrady, JE
Eisenstein, O
Citation: J. Jaffart et al., Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes, J AM CHEM S, 123(25), 2001, pp. 6000-6013
Authors:
Maseras, F
Citation: F. Maseras, Quantitative consideration of steric effects through hybrid quantum mechanics/molecular mechanics methods, COMPUTATIONAL ORGANOMETALLIC CHEMISTRY, 2001, pp. 159-183
Authors:
Cucurull-Sanchez, L
Maseras, F
Lledos, A
Citation: L. Cucurull-sanchez et al., Theoretical characterisation of the origin of symmetry distortions in TpCuCl complexes, INORG CH C, 3(11), 2000, pp. 590-593
Authors:
Maseras, F
Citation: F. Maseras, The IMOMM method opens the way for the accurate calculation of "real" transition metal complexes, CHEM COMMUN, (19), 2000, pp. 1821-1827
Authors:
Bosque, R
Maseras, F
Citation: R. Bosque et F. Maseras, Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes, J COMPUT CH, 21(7), 2000, pp. 562-571
Authors:
Marechal, JD
Barea, G
Maseras, F
Lledos, A
Mouawad, L
Perahia, D
Citation: Jd. Marechal et al., Theoretical modeling of the heme group with a hybrid QM/MM method, J COMPUT CH, 21(4), 2000, pp. 282-294
Authors:
Vazquez, J
Pericas, MA
Maseras, F
Lledos, A
Citation: J. Vazquez et al., A quantum mechanics/molecular mechanics study of the highly enantioselective addition of diethylzinc to benzaldehyde promoted by (R)-2-piperidino-1,1,2-triphenylethrunol, J ORG CHEM, 65(22), 2000, pp. 7303-7309
Authors:
Ujaque, G
Maseras, F
Lledos, A
Citation: G. Ujaque et al., A comparative study of DFT and traditional ab initio methodologies on the OsO4 molecule, INT J QUANT, 77(2), 2000, pp. 544-551
Authors:
Morgenstern-Badarau, I
Lambert, F
Renault, JP
Cesario, M
Marechal, JD
Maseras, F
Citation: I. Morgenstern-badarau et al., Amine conformational change and spin conversion induced by metal-assisted ligand oxidation: from the seven-coordinate iron(II)-TPAA complex to the two oxidized iron(II)-(py)(3)tren isomers. Characterization, crystal structures, and density functional study, INORG CHIM, 297(1-2), 2000, pp. 338-350
Authors:
Maseras, F
Lledos, A
Citation: F. Maseras et A. Lledos, Transition metal polyhydrides: From qualitative ideas to reliable computational studies, CHEM REV, 100(2), 2000, pp. 601-636
Authors:
Himo, F
Eriksson, LA
Maseras, F
Siegbahn, PEM
Citation: F. Himo et al., Catalytic mechanism of galactose oxidase: A theoretical study, J AM CHEM S, 122(33), 2000, pp. 8031-8036
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
Authors:
Bakhmutov, VI
Bianchini, C
Maseras, F
Lledos, A
Peruzzini, M
Vorontsov, EV
Citation: Vi. Bakhmutov et al., H-2-T-1 relaxation and deuterium quadrupole coupling constants in transition metal eta(2)-D2 complexes, CHEM-EUR J, 5(11), 1999, pp. 3318-3325
Authors:
Ujaque, G
Maseras, F
Lledos, A
Contreras, L
Pizzano, A
Rodewald, D
Sanchez, L
Carmona, E
Monge, A
Ruiz, C
Citation: G. Ujaque et al., Theoretical and synthetic studies on dihaptoacyl and beta-agostic acyl complexes of molylbdenum, ORGANOMETAL, 18(17), 1999, pp. 3294-3305
Authors:
Castillo, A
Barea, G
Esteruelas, MA
Lahoz, FJ
Lledos, A
Maseras, F
Modrego, J
Onate, E
Oro, LA
Ruiz, N
Sola, E
Citation: A. Castillo et al., Thermally activated site exchange and quantum exchange coupling processes in unsymmetrical trihydride osmium compounds, INORG CHEM, 38(8), 1999, pp. 1814-1824
Authors:
Fantacci, S
Maseras, F
Lledos, A
Citation: S. Fantacci et al., Why does {p-Bu-t-calix[4]-(OMe)(2)(O)(2)ZrCl2} distort away from C-2v symmetry?, CHEM P LETT, 315(1-2), 1999, pp. 145-149
Authors:
Ujaque, G
Maseras, F
Lledos, A
Citation: G. Ujaque et al., Theoretical study on the origin of enantioselectivity in the bis(dihydroquinidine)-3,6-pyridazine center dot osmium tetroxide-catalyzed dihydroxylation of styrene, J AM CHEM S, 121(6), 1999, pp. 1317-1323