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Results: 1-17 |
Results: 17
The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study
Authors: Molina, JM Dobado, JA
Citation: Jm. Molina et Ja. Dobado, The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study, THEOR CH AC, 105(4-5), 2001, pp. 328-337
Recognizing a triple bond between main group atoms
Authors: Molina, JM Dobado, JA Heard, GL Bader, RFW Sundberg, MR
Citation: Jm. Molina et al., Recognizing a triple bond between main group atoms, THEOR CH AC, 105(4-5), 2001, pp. 365-373
Theoretical characterization of 5-oxo, 7-oxo and 5-oxo-7-amino[1,2,4]triazolo[1,5-a]pyrimidines
Authors: Dobado, JA Grigoleit, S Molina, JM
Citation: Ja. Dobado et al., Theoretical characterization of 5-oxo, 7-oxo and 5-oxo-7-amino[1,2,4]triazolo[1,5-a]pyrimidines, J CHEM S P2, (8), 2000, pp. 1675-1680
Structure and bonding of H2O2 center dot center dot center dot X complexeswith (X = NO+, CN-, HCN, HNC, CO)
Authors: Daza, MC Dobado, JA Molina, JM Villaveces, JL
Citation: Mc. Daza et al., Structure and bonding of H2O2 center dot center dot center dot X complexeswith (X = NO+, CN-, HCN, HNC, CO), PHYS CHEM P, 2(18), 2000, pp. 4089-4094
Semi-synthesis of triterpene A-ring derivatives from oleanolic and maslinic acids. Part II. Theoretical and experimental C-13 chemical shifts
Authors: Garcia-Granados, A Duenas, J Melguizo, E Moliz, JN Parra, A Perez, FL Dobado, JA Molina, J
Citation: A. Garcia-granados et al., Semi-synthesis of triterpene A-ring derivatives from oleanolic and maslinic acids. Part II. Theoretical and experimental C-13 chemical shifts, J CHEM R-S, (5), 2000, pp. 211-212
Semi-synthesis of triterpene A-ring derivatives from oleanolic and maslinic acids. Theoretical and experimental C-13 chemical shifts
Authors: Garcia-Granados, A Duenas, J Moliz, JN Parra, A Perez, FL Dobado, JA Molina, J
Citation: A. Garcia-granados et al., Semi-synthesis of triterpene A-ring derivatives from oleanolic and maslinic acids. Theoretical and experimental C-13 chemical shifts, J CHEM R-S, (2), 2000, pp. 56-57
Stabilization in neutral bicyclic sulfoxide compounds
Authors: El-Bergmi, R Dobado, JA Portal, D Molina, JM
Citation: R. El-bergmi et al., Stabilization in neutral bicyclic sulfoxide compounds, J COMPUT CH, 21(4), 2000, pp. 322-327
On the aromaticity and Meisenheimer rearrangement of strained heterocyclicamine, phosphine, and arsine oxides
Authors: Molina, JM El-Bergmi, R Dobado, JA Portal, D
Citation: Jm. Molina et al., On the aromaticity and Meisenheimer rearrangement of strained heterocyclicamine, phosphine, and arsine oxides, J ORG CHEM, 65(25), 2000, pp. 8574-8581
Regioselective enzymatic acylations of polyhydroxylated eudesmanes: Semisynthesis, theoretical calculations, and biotransformation of cyclic sulfites
Authors: Garcia-Granados, A Melguizo, E Parra, A Simeo, Y Viseras, B Dobado, JA Molina, J Arias, JM
Citation: A. Garcia-granados et al., Regioselective enzymatic acylations of polyhydroxylated eudesmanes: Semisynthesis, theoretical calculations, and biotransformation of cyclic sulfites, J ORG CHEM, 65(24), 2000, pp. 8214-8223
Multiple bonding in four-coordinated titanium(IV) compounds
Authors: Dobado, JA Molina, JM Uggla, R Sundberg, MR
Citation: Ja. Dobado et al., Multiple bonding in four-coordinated titanium(IV) compounds, INORG CHEM, 39(13), 2000, pp. 2831-2836
Chemical bonding in hypervalent molecules revised. 3. Application of the atoms in molecules theory to Y3X-CH2 (X = N, P, or As ; Y = H or F] and H2X-GH(2) (X = O, S, or Se) ylides
Authors: Dobado, JA Martinez-Garcia, H Molina, JM Sundberg, MR
Citation: Ja. Dobado et al., Chemical bonding in hypervalent molecules revised. 3. Application of the atoms in molecules theory to Y3X-CH2 (X = N, P, or As ; Y = H or F] and H2X-GH(2) (X = O, S, or Se) ylides, J AM CHEM S, 122(6), 2000, pp. 1144-1149
Adenine-hydrogen peroxide system: DFT and MP2 investigation
Authors: Dobado, JA Molina, J
Citation: Ja. Dobado et J. Molina, Adenine-hydrogen peroxide system: DFT and MP2 investigation, J PHYS CH A, 103(24), 1999, pp. 4755-4761
On the bonding isomerism in three-co-ordinated copper(I) thiocyanates
Authors: Dobado, JA Uggla, R Sundberg, MR Molina, J
Citation: Ja. Dobado et al., On the bonding isomerism in three-co-ordinated copper(I) thiocyanates, J CHEM S DA, (3), 1999, pp. 489-496
Metal-metal closed-shell interaction in M2X2 (M = Ag, Cu; X = Cl, Br, I) and related compounds [Ag2Br2](PH3)(3) and [CU2Cl2](PH3)(2): an RHF, MP2 andDFT study
Authors: El-Bahraoui, J Dobado, JA Molina, JM
Citation: J. El-bahraoui et al., Metal-metal closed-shell interaction in M2X2 (M = Ag, Cu; X = Cl, Br, I) and related compounds [Ag2Br2](PH3)(3) and [CU2Cl2](PH3)(2): an RHF, MP2 andDFT study, J MOL ST-TH, 493, 1999, pp. 249-257
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide center dot center dot center dot X (X=F-, Cl-, Br-, Li+, Na+) complexes
Authors: Daza, MC Dobado, JA Molina, JM Salvador, P Duran, M Villaveces, JL
Citation: Mc. Daza et al., Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide center dot center dot center dot X (X=F-, Cl-, Br-, Li+, Na+) complexes, J CHEM PHYS, 110(24), 1999, pp. 11806-11813
Theoretical bonding description of alkylidene chalcogen (O, S, Se) difluorides (H2C=XF2): Planar versus bent conformations
Authors: Dobado, JA Martinez-Garcia, H Molina, JM
Citation: Ja. Dobado et al., Theoretical bonding description of alkylidene chalcogen (O, S, Se) difluorides (H2C=XF2): Planar versus bent conformations, INORG CHEM, 38(26), 1999, pp. 6257-6260
Chemical bonding in hypervalent molecules revised. 2. Application of the atoms in molecules theory to Y(2)XZ and Y(2)XZ(2) (Y = H, F, CH3; X = O, S, Se; Z = O, S) compounds
Authors: Dobado, JA Martinez-Garcia, H Molina, JM Sundberg, MR
Citation: Ja. Dobado et al., Chemical bonding in hypervalent molecules revised. 2. Application of the atoms in molecules theory to Y(2)XZ and Y(2)XZ(2) (Y = H, F, CH3; X = O, S, Se; Z = O, S) compounds, J AM CHEM S, 121(13), 1999, pp. 3156-3164
Risultati: 1-17 |