Sfoglia per Autore
Theoretical study of acetylide complexes of early transition metals
1997 DE ANGELIS, Filippo; Nazzareno, Re; Rosi, Marzio; Sgamellotti, Antonio; Carlo, Floriani
A dynamical density functional study of CO migration in the Reppe carbonylation
1998 De Angelis, F.; Re, N.; Sgamellotti, A.; Selloni, A.; Weber, J.; Floriani, C.
Density functional study of CO insertion into the metal-alkyl bond in bis(cyclopentadienyl)-Zr-(CH3)(2)
2000 De Angelis, F.; Sgamellotti, A.; Re, N.
A plane wave implementation of the polarizable continuum model
2000 De Angelis, F.; Sgamellotti, A.; Cossi, M.; Rega, N.; Barone, V.
Density functional study of the Reppe carbonylation of acetylene
2000 De Angelis, F.; Sgamellotti, A.; Re, N.
Glutathione transferase: A first-principles study of the active site
2000 Rignanese, G. -M.; De Angelis, F.; Melchionna, S.; De Vita, A.
Dynamical density functional study of the multistep CO insertion into zirconium-carbon bonds anchored to a calix[4]arene moiety
2001 Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Re, N.
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals
2001 Hetényi, B.; De Angelis, F.; Giannozzi, P.; Car, R.
Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH)
2001 De Angelis, F.; Sgamellotti, A.; Re, N.
A dynamical density functional study of CO insertion into the metal–alkyl bond in Ti(Cp)2(CH3)2
2001 De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno
High performance computing development for the next decade, and its implications for molecular modelling applications
2002 Fagerstroem, J.; Faxén, T.; Muenger, P.; Ynnerman, A.; Desplat, J. C.; De Angelis, F.; Mercuri, F.; Rosi, Marzio; Sgamellotti, Antonio; Tarantelli, Francesco; Vitillaro, G.
Dynamical density functional study of acetylene to vinylidene isomerization in (Cp)(CO)2Mn(HC≡CH)
2002 De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno
Density functional study of alkyne to vinylidene rearrangements in [(Cp)(PMe3)2Ru(HC≡CR)]+ (R = H, Me)
2002 De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno
Oxidative addition of SiH4to Pt(PH3)2: A dynamical density functional study
2002 Giorgi, Giacomo; De Angelis, Filippo; Re, Nazzareno; Sgamellotti, Antonio
A dynamic density functional study of the stepwise migratory insertion of isocyanides into zirconium-carbon bonds anchored to a calix[4]arene moiety
2002 Fantacci, Simona; De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno
Four- and five-coordinate CO insertion in the copolymerization of carbon monoxide and olefins catalyzed by diphosphine nickel(II) complexes: A dynamical density functional study
2002 De Angelis, F.; Sgamellotti, A.; Re, N.
The migratory insertion of carbon monoxide and methyl isocyanide into zirconium-carbon and titanium-carbon bonds anchored to a calix[4]arene moiety: A dynamical density functional study
2003 De Angelis, Filippo; Fantacci, Simona; Sgamellotti, Antonio; Re, Nazzareno
Role of Ligand Bending in the Photodissociation of O2 vs CO-heme: A Time-Dependent Density Functional Study
2003 De Angelis, Filippo; Car, Roberto; Spiro, Thomas G.
A density functional study on the Pt(0)-catalysed hydrosilylation of ethylene
2003 Giorgi, Giacomo; De Angelis, Filippo; Re, Nazzareno; Sgamellotti, Antonio
Theoretical Analysis on Mechanisms Implied in Hybrid Integrated Circuit Building
2003 Giorgi, Giacomo; De Angelis, Filippo; Re, Nazzareno; Sgamellotti, Antonio
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