AAAAAA

   
Results: 1-14 |
Results: 14
A topological study of the transition states of the hydrogen exchange and dehydrogenation reactions of methane on a zeolite cluster
Authors: Okulik, NB Diez, RP Jubert, AH Esteves, PM Mota, CJA
Citation: Nb. Okulik et al., A topological study of the transition states of the hydrogen exchange and dehydrogenation reactions of methane on a zeolite cluster, J PHYS CH A, 105(29), 2001, pp. 7079-7084
A density functional study of small NixSn clusters with x = 1-4
Authors: Finetti, M Ottavianelli, EE Diez, RP Jubert, AH
Citation: M. Finetti et al., A density functional study of small NixSn clusters with x = 1-4, COMP MAT SC, 20(1), 2001, pp. 57-65
UV spectroscopic analysis of substituted 1,2,4-trioxanes. Theoretical and experimental study of cis-6-phenyl-5,6-(2-phenylpropylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane, cis-6-(4-fluorophenyl)-5,6-(2-(4-fluorophenyl)-propylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane and cis-6-(-4-methylphenyl)-5,6-(2-(4-methylphenyl)-propylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane molecules
Authors: Jubert, AH Diez, RP Cafferata, LFR
Citation: Ah. Jubert et al., UV spectroscopic analysis of substituted 1,2,4-trioxanes. Theoretical and experimental study of cis-6-phenyl-5,6-(2-phenylpropylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane, cis-6-(4-fluorophenyl)-5,6-(2-(4-fluorophenyl)-propylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane and cis-6-(-4-methylphenyl)-5,6-(2-(4-methylphenyl)-propylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane molecules, J MOL ST-TH, 545, 2001, pp. 167-177
Density functional study of small Ni-n clusters, with n=2-6, 8, using the generalized gradient approximation
Authors: Michelini, MC Diez, RP Jubert, AH
Citation: Mc. Michelini et al., Density functional study of small Ni-n clusters, with n=2-6, 8, using the generalized gradient approximation, INT J QUANT, 85(1), 2001, pp. 22-33
Ab initio topological analysis of the electronic density in proponium cations
Authors: Okulik, N Peruchena, N Esteves, PM Mota, C Jubert, AH
Citation: N. Okulik et al., Ab initio topological analysis of the electronic density in proponium cations, J PHYS CH A, 104(32), 2000, pp. 7586-7592
Using hydrogen atoms to terminate zeolite clusters: A semiempirical study
Authors: Okulik, NB Diez, RP Jubert, AH
Citation: Nb. Okulik et al., Using hydrogen atoms to terminate zeolite clusters: A semiempirical study, COMP MAT SC, 17(1), 2000, pp. 88-92
UV spectroscopic analysis of a substituted 1,2,4-trioxane molecule: theoretical and experimental study of cis-6-phenyl-5,6-(2-phenyl propyliden)-3,3-tetramethylen-1,2,4-trioxacyclohexane
Authors: Jubert, AH Castro, EA Cafferata, LFR
Citation: Ah. Jubert et al., UV spectroscopic analysis of a substituted 1,2,4-trioxane molecule: theoretical and experimental study of cis-6-phenyl-5,6-(2-phenyl propyliden)-3,3-tetramethylen-1,2,4-trioxacyclohexane, J MOL ST-TH, 503(3), 2000, pp. 165-172
A conformational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane using molecular dynamics and density functional theory
Authors: Diez, RP Jubert, AH
Citation: Rp. Diez et Ah. Jubert, A conformational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane using molecular dynamics and density functional theory, J MOL ST-TH, 499, 2000, pp. 85-89
Electronic transitions of the manganate(V) ion in aqueous solution: at resonance Raman study
Authors: Noda, LK Ribeiro, MCC Goncalves, NS Jubert, AH Sala, O
Citation: Lk. Noda et al., Electronic transitions of the manganate(V) ion in aqueous solution: at resonance Raman study, J RAMAN SP, 30(8), 1999, pp. 697-704
Experimental and theoretical studies of the vibrational spectra of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane
Authors: Jubert, AH Diez, RP Cafferata, LFR
Citation: Ah. Jubert et al., Experimental and theoretical studies of the vibrational spectra of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane, J RAMAN SP, 30(6), 1999, pp. 479-484
Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxane molecule
Authors: Jubert, AH Diez, RP Castro, EA Canizo, AI Cafferata, LFR
Citation: Ah. Jubert et al., Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxane molecule, J RAMAN SP, 30(1), 1999, pp. 45-51
Density functional calculations of Ni-5 and Ni-6 clusters
Authors: Michelini, MC Diez, RP Jubert, AH
Citation: Mc. Michelini et al., Density functional calculations of Ni-5 and Ni-6 clusters, J MOL ST-TH, 490, 1999, pp. 181-188
The adsorption of thiophene on a partially hydrogenated MoS2 cluster. A ZINDO-MRCI study
Authors: Jubert, AH Pis-Diez, R Estiu, GL Ruette, F
Citation: Ah. Jubert et al., The adsorption of thiophene on a partially hydrogenated MoS2 cluster. A ZINDO-MRCI study, THEOCHEM, 465(2-3), 1999, pp. 111-118
Theoretical studies on small transition metal clusters
Authors: Diez, RP Jubert, AH
Citation: Rp. Diez et Ah. Jubert, Theoretical studies on small transition metal clusters, TR INORGAN, 5, 1998, pp. 125-144
Risultati: 1-14 |