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Results:
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Results: 25
Authors:
Hernandez, ML
Alvarino, JM
Lagana, A
Rosi, M
Sgamellotti, A
Citation: Ml. Hernandez et al., Ab initio calculation and quasi-classical dynamics study of the two lowestpotential energy surfaces of the O(D-1) plus HBr system, INT J QUANT, 86(1), 2002, pp. 79-89
Authors:
Belanzoni, P
Rosi, M
Sgamellotti, A
Bonomo, L
Floriani, C
Citation: P. Belanzoni et al., A theoretical analysis of the fundamental stepwise six-electron oxidation of porphyrinogen to porphyrins: the energetics of porphodimethene and artificial porphyrin intermediates, J CHEM S DA, (9), 2001, pp. 1492-1497
Authors:
De Angelis, F
Sgamellotti, A
Re, N
Citation: F. De Angelis et al., A dynamical density functional study of CO insertion into the metal-alkyl bond in Ti(Cp)(2)(CH3)(2), J CHEM S DA, (7), 2001, pp. 1023-1028
Authors:
Fantacci, S
Sgamellotti, A
Re, N
Floriani, C
Citation: S. Fantacci et al., A density functional study of ethylene rearrangements assisted by tungstencalix[4]arenes, J CHEM S DA, (11), 2001, pp. 1718-1725
Authors:
De Angelis, F
Sgamellotti, A
Re, N
Citation: F. De Angelis et al., Density functional study of CO insertion into the metal-alkyl bond in bis(cyclopentadienyl)-Zr-(CH3)(2) (vol 19, pg 4905, 2000), ORGANOMETAL, 20(7), 2001, pp. 1486-1486
Authors:
Fantacci, S
De Angelis, F
Sgamellotti, A
Re, N
Citation: S. Fantacci et al., Dynamical density functional study of the multistep CO insertion into zirconium-carbon bonds anchored to a calix[4]arene moiety, ORGANOMETAL, 20(19), 2001, pp. 4031-4039
Authors:
Fantacci, S
Sgamellotti, A
Re, N
Floriani, C
Citation: S. Fantacci et al., Density functional study of tetraphenolate and calix[4]arene complexes of early transition metals, INORG CHEM, 40(7), 2001, pp. 1544-1549
Authors:
Belanzoni, P
Rosi, M
Sgamellotti, A
Citation: P. Belanzoni et al., A density functional investigation on d(0)-Zr(IV) organometallic fragments, CHEM P LETT, 344(5-6), 2001, pp. 536-542
Authors:
Perez-Arantegui, J
Molera, J
Larrea, A
Pradell, T
Vendrell-Saz, M
Borgia, I
Brunetti, BG
Cariati, F
Fermo, P
Mellini, M
Sgamellotti, A
Viti, C
Citation: J. Perez-arantegui et al., Luster pottery from the thirteenth century to the sixteenth century: A nanostructured thin metallic film, J AM CERAM, 84(2), 2001, pp. 442-446
Authors:
Nunzi, F
Sgamellotti, A
Re, N
Floriani, C
Citation: F. Nunzi et al., A density functional study of [M(PH3)(2)(eta(2)-C2X4)] alkene complexes for the Group 10 metals Ni, Pd, Pt: the effect of electron-attracting substituents (pg 3487, 1999), J CHEM S DA, (6), 2000, pp. 1000-1000
Authors:
Nunzi, F
Sgamellotti, A
Re, N
Floriani, C
Citation: F. Nunzi et al., A density functional study of C-60 transition metal complexes, ORGANOMETAL, 19(9), 2000, pp. 1628-1634
Authors:
Re, N
Sgamellotti, A
Floriani, C
Citation: N. Re et al., Density functional study of metallacumulene complexes, ORGANOMETAL, 19(6), 2000, pp. 1115-1122
Authors:
De Angelis, F
Sgamellotti, A
Re, N
Citation: F. De Angelis et al., Density functional study of CO insertion into the metal-alkyl bond in bis(cyclopentadienyl)-Zr-(CH3)(2), ORGANOMETAL, 19(23), 2000, pp. 4904-4911
Authors:
De Angelis, F
Sgamellotti, A
Re, N
Citation: F. De Angelis et al., Density functional study of the Reppe carbonylation of acetylene, ORGANOMETAL, 19(20), 2000, pp. 4104-4116
Authors:
Cerofolini, GF
Caricato, AP
Meda, L
Re, N
Sgamellotti, A
Citation: Gf. Cerofolini et al., Quantum-mechanical study of nitrogen bonding configurations at the nitrided Si-SiO2 interface via model molecules, PHYS REV B, 61(20), 2000, pp. 14157-14166
Authors:
Belanzoni, P
Sgamellotti, A
Re, N
Floriani, C
Citation: P. Belanzoni et al., Oligomerization of early transition metal {M(OH)(3)}(2)(mu-C-2) acetylidestoward the formation of [(OH)(3)MC](n) (n=4,6) metalla carbides: A theoretical study by density functional theory, INORG CHEM, 39(6), 2000, pp. 1147-1151
Authors:
De Angelis, F
Sgamellotti, A
Cossi, M
Rega, N
Barone, V
Citation: F. De Angelis et al., A plane wave implementation of the polarizable continuum model, CHEM P LETT, 328(3), 2000, pp. 302-309
Authors:
Cacace, F
de Petris, G
Pepi, F
Rosi, M
Sgamellotti, A
Citation: F. Cacace et al., Ionization of ozone/chlorofluorocarbon mixtures in atmospheric gases: Formation and dissociation of [CHX2O3](+) complexes (X = Cl, F), ANGEW CHEM, 38(16), 1999, pp. 2408-2410
Authors:
Rosi, M
Sgamellotti, A
Franceschi, F
Floriani, C
Citation: M. Rosi et al., C-C bond as shuttle of two electrons in intermolecular and intramolecular processes: A theoretical approach to molecular batteries, CHEM-EUR J, 5(10), 1999, pp. 2914-2920
Authors:
Nunzi, F
Sgamellotti, A
Re, N
Floriani, C
Citation: F. Nunzi et al., A density functional study of [M(PH3)(2)(eta(2)-C2X4)] alkene complexes for the Group 10 metals Ni, Pd, Pt: the effect of electron-attracting substituents, J CHEM S DA, (19), 1999, pp. 3487-3491
Authors:
Mercuri, F
Re, N
Sgamellotti, A
Citation: F. Mercuri et al., Influence of substituents and length of silanylene units on the electronicstructure of pi-conjugated polymeric organosilicon systems, THEOCHEM, 489(1), 1999, pp. 35-41
Authors:
Rosi, M
Sgamellotti, A
Floriani, C
Citation: M. Rosi et al., An ab initio investigation of the electronic structure of ion-pair enolates NH2COCH2TiF3, PH2COCH2TiF3, C6H5COCH2TiF3, C6H5SOCH2TiF3: the influence of the heteroatom. Part II, THEOCHEM, 459(1-3), 1999, pp. 47-55
Authors:
Rosi, M
Sgamellotti, A
Floriani, C
Citation: M. Rosi et al., An 'ab initio' investigation of the electronic structure of ion-pair enolates NH2COCH2CuPH3, PH2COCH2CuPH3, C6H5COCH2CuPH3, C6H5SOCH2CuPH3: the influence of the heteroatom. Part III, THEOCHEM, 459(1-3), 1999, pp. 57-65
Authors:
Rosi, M
Sgamellotti, A
Franceschi, F
Floriani, C
Citation: M. Rosi et al., Use of norbornadiene in solar energy storage: Theoretical study of a Copper(I) photosensitizer for the norbornadiene-quadricyclane transformation, INORG CHEM, 38(7), 1999, pp. 1520-1522
Authors:
Cacace, F
de Petris, G
Pepi, F
Rosi, M
Sgamellotti, A
Citation: F. Cacace et al., Elemental chlorine and chlorine fluoride: Theoretical and experimental proton affinity and the gas phase chemistry of Cl2H+ and FClH+ ions, J PHYS CH A, 102(51), 1998, pp. 10560-10567
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