Sfoglia per Autore
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
Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study
2004 DE ANGELIS, F.; Sgamellotti, Antonio; Re, Nazzareno
Energetics and Dynamics of the autoionization collisional complexes involving He*(2 3,1S1,0) and Ne*(3P2,0) metastable atoms with N2O molecules
2004 Biondini, F.; Brunetti, Brunetto Giovanni; Candori, Pietro; De Angelis, F.; Falcinelli, Stefano; Moix Teixidor, M.; Pirani, Fernando; Tarantelli, Francesco; Vecchiocattivi, Franco
Coordination and Haptotropic Rearrangement of Cr(CO)3 on (n,0) Nanotubes Sidewalls: a Dynamical Density Functional Study
2004 Nunzi, Francesca; Mercuri, F.; De Angelis, F.; Sgamellotti, Antonio; Re, N.; Giannozzi, P.
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.
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
2004 Hetényi, Balázs; De Angelis, Filippo; Giannozzi, Paolo; Car, Roberto
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
2004 Pavone, Michele; Benzi, Caterina; De Angelis, Filippo; Barone, Vincenzo
Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
2004 De Angelis, F.; Tilocca, A.; Selloni, A.
A combined computational and experimental study of polynuclear Ru-TPPZ complexes: Insight into the electronic and optical properties of coordination polymers
2004 Fantacci, Simona; De Angelis, Filippo; Wang, Jingjing; Bernhard, Stefan; Selloni, Annabella
Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH
2004 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella
First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems
2004 Giannozzi, P.; De Angelis, F.; Car, R.
First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems
2004 Giannozzi, P.; De Angelis, F.; Car, R.
A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building
2004 Giorgi, Giacomo; DE ANGELIS, F.; Re, Nazzareno; Sgamellotti, Antonio
Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study
2005 Fantacci, S.; DE ANGELIS, F.; Sgamellotti, Antonio; Marrone, A.; Re, Nazzareno
Studio di Spettroscopia Elettronica e di Spettrometria di Massa nella Ionizzazione Penning di molecole di H2O e N2O
2005 Biondini, Francesco; Brunetti, Brunetto Giovanni; Candori, Pietro; De Angelis, F.; Falcinelli, Stefano; Malfatti, D.; Moix Teixidor, M.; Pirani, Fernando; Tarantelli, Francesco; Vecchiocattivi, Franco
Electron Spectroscopy and Mass Spectrometric Study of Penning Ionization of N2O and H2O molecules
2005 Biondini, Francesco; Brunetti, Brunetto Giovanni; Candori, Pietro; De Angelis, F.; Falcinelli, Stefano; Malfatti, D.; Moix Teixidor, M.; Pirani, Fernando; Tarantelli, Francesco; Vecchiocattivi, Franco
Ionization of N 2 O molecules by collision with He * ( 3,1 S) and Ne * ( 3 P 2,0 ) metastable atoms
2005 Biondini, Francesco; Brunetti, Brunetto Giovanni; Candori, Pietro; De Angelis, F.; Falcinelli, Stefano; Moix Teixidor, M.; Pirani, Fernando; Tarantelli, Francesco; Vecchiocattivi, Franco
Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring
2005 Alunni, Sergio; De Angelis, F.; Ottavi, L.; Papavasileiou, M.; Tarantelli, Francesco
Quantum chemical evaluation of protein control over heme ligation: CO/O 2 Discrimination in myoglobin
2005 De Angelis, Filippo; Jarzȩcki, Andrzej A.; Car, Roberto; Spiro, Thomas G.
The unexpected similar second-order NLO response for nearly planar and largely twisted push-pull stilbazole chromophores: EFISH and theoretical TD-DFT evidence
2005 Locatelli, Danika; Quici, Silvio; Roberto, Dominique; De Angelis, Filippo
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile