SGAMELLOTTI, ANTONIO
SGAMELLOTTI, ANTONIO
A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes
2001 Simona Fantacci ; Antonio Sgamellotti ; Nazzareno Re; Carlo Floriani
A DFT investigation of base-catalyzed ?-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment
2008 Mosconi, E; De Angelis, F; Tarantelli, F; Alunni, S; Sgamellotti, A
A DFT investigation of base-catalyzed beta-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment
2008 Mosconi, E; De Angelis, F; Tarantelli, F; Alunni, S; Sgamellotti, A
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 S.; 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 Filippo De Angelis ; Antonio Sgamellotti; Nazzareno Re
A dynamical density functional study of CO migration in the Reppe carbonylation
1998 F. De Angelis; N. Re; A. Sgamellotti; A. Selloni; J. Weber; C. Floriani
A non-invasive investigation of cyclododecane kinetics in porous matrices by near-infrared spectroscopy and NMR in-depth profilometry
2014 Anselmi, Chiara; Presciutti, Federica; Doherty Brenda, J S; Brunetti, BRUNETTO GIOVANNI; Sgamellotti, Antonio; Miliani, Costanza
A plane wave implementation of the polarizable continuum model
2000 DE ANGELIS, Filippo; Sgamellotti, A; Cossi, M; Rega, N; Barone, V
A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution
2004 Fantacci, S; De Angelis, F; Sgamellotti, A; Re, N
A theoretical approach to molecular batteries: C-C bonds functioning as electron shuttles
2004 Belanzoni P.; Rosi M.; Sgamellotti A.
A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building
2004 Giorgi G.; De Angelis F.; Re N.; Sgamellotti A.
Ab initio molecular dynamics simulations of organometallic reactivity
2006 De Angelis, F; Fantacci, S; Sgamellotti, A
Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study
2004 De Angelis, F; Sgamellotti, A; Re, N
Acid-base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation
2008 Amat, A; De Angelis, F; Sgamellotti, A; Fantacci, S
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements
2008 Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Quiney, H.M.
An EFISH, theoretical, and PGSE NMR investigation on the relevant role of aggregation on the second order NLO response in CHCl3 of the push-pull [5-[[4'-(dimethylamino)phenyl]ethynyl]-15-[(4"-nitrophenyl)ethynyl]-10,20-diphenylporphyrinate] M(II) (M= Zn, Ni)
2009 Pizzotti, M; Tessore, F; Ugo, R; ORBELLI BIROLI, Alessio; DE ANGELIS, Filippo; Fantacci, S; Sgamellotti, A; Zuccaccia, D; Macchioni, A
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations
2007 Belpassi, L; Tarantelli, F; Sgamellotti, A; Götz, A; Visscher, L
An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations
2007 Belpassi, L; Tarantelli, F; Sgamellotti, A; Gotz, Aw; Visscher, L
An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires
2007 De Angelis, F; Fantacci, S; Sgamellotti, A
Archaeometric studies at the GILDA beamline at the European synchrotron radiation facility
2007 D'Acapito, F; Maurizio, C; Brunetti, B; Cartechini, L; Sgamellotti, A; Quartieri, S; Arletti, R