Sfoglia per Autore
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
Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers
2005 Nazeeruddin, Mohammad K.; De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Viscardi, Guido; Liska, Paul; Ito, Seigo; Takeru, Bessho; Grätzel, Michael
Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4′-COO--2,2′-bpy)2(X) 2]4- (X = NCS, Cl) dyes in water solution
2005 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Nazeeruddin, Mohammad K.
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.
Penning ionization of N2O molecules by He*(2 3,1S) and Ne*(3P2,0) metastable atoms: Theoretical considerations about the intermolecular interactions
2005 Biondini, F.; Brunetti, Brunetto Giovanni; Candori, Pietro; De Angelis, F.; Falcinelli, Stefano; Tarantelli, Francesco; Pirani, Fernando; Vecchiocattivi, Franco
Intramolecular coupling of η2-iminoacyls on zirconium bis(aryloxides) and calix[4]arenes: Revised mechanism by DFT calculations and car-parrinello molecular dynamics simulations
2005 De Angelis, Filippo; Sgamellotti, Antonio; Re, Nazzareno; Fantacci, Simona
Terpyridine Zn(II), Ru(III), and Ir(III) complexes: The relevant role of the nature of the metal ion and of the ancillary ligands on the second-order nonlinear response of terpyridines carrying electron donor or electron acceptor groups
2005 Tessore, Francesca; Roberto, Dominique; Ugo, Renato; Pizzotti, Maddalena; Quici, Silvio; Cavazzini, Marco; Bruni, Silvia; De Angelis, Filippo
Mechanism of the initial conformational transition of a photomodulable peptide
2005 Andruniów, Tadeusz; Fantacci, Simona; De Angelis, Filippo; Ferré, Nicolas; Olivucci, Massimo
Tuning the photoinduced O 2-evolving reactivity of Mn 4O 47+, Mn 4O 46+, and Mn 4O 3(OH) 6+ manganese-oxo cubane complexes
2006 Wu, Jian-Zhong; De Angelis, Filippo; Carrell, Thomas G.; Yap, Glenn P. A.; Sheats, John; Car, Roberto; Dismukes, G. Charles
A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4′-(C6H4-p-NBu2)-2,2′:6′,2′-terpyridine)
2006 De Angelis, F.; Fantacci, S.; Sgamelotti, A.; Cariati, F.; Roberto, D.; Tessore, F.; Ugo, R.
Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms
2006 De Angelis, F.; Tarantelli, Francesco; Alunni, Sergio
Efficient green-blue-light-emitting cationic iridium complex for light-emitting electrochemical cells
2006 Nazeeruddin, Md. K.; Wegh, R. T.; Zhou, Z.; Klein, C.; Wang, Q.; De Angelis, F.; Fantacci, S.; Grätzel, M.
Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: Effects of spin-state crossing and pKa modulation
2006 De Angelis, Filippo; Jin, Ning; Car, Roberto; Groves, John T.
Synthesis, characterization, and DFT-TDDFT computational study of a ruthenium complex containing a functionalized tetradentate ligand
2006 Barolo, C.; Nazeeruddin, Md. K.; Fantacci, Simona; Di Censo, D.; Comte, P.; Liska, P.; Viscardi, G.; Quagliotto, P.; De Angelis, Filippo; Ito, S.; Grätzel, M.
Electronic transitions involved in the absorption spectrum and dual luminescence of tetranuclear cubane [Cu4I4(pyridine) 4] cluster: A density functional theory/time-dependent density functional theory investigation
2006 De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Cariati, E.; Ugo, R.; Ford, P. C.
Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle dynamical approach
2006 Pavone, Michele; Cimino, Paola; De Angelis, Filippo; Barone, Vincenzo
Molecular engineering of organic sensitizers for solar cell applications
2006 Kim, Sanghoon; Lee, Jae Kwan; Kang, Sang Ook; Ko, Jaejung; Yum, J-H; Fantacci, Simona; De Angelis, Filippo; Di Censo, D; Nazeeruddin, Md K; Grätzel, Michael
Erratum: Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water (Journal of Chemical Physics (2004) 120 (8632))
2006 Hetányi, Balázs; De Angelis, Filippo; Giannozzi, Paolo; Car, Roberto
Efficient blue light-emitting diodes based on a classical "push-pull" architecture molecule 4,4′-di-(2-(2,5- dimethoxyphenyl)ethenyl)-2,2′-bipyridine
2006 Berner, D.; Klein, C.; Nazeeruddin, Md. K.; De Angelis, Filippo; Castellani, M.; Bugnon, Ph.; Scopelliti, R.; Zuppiroli, L.; Graetzel, M.
Controlling phosphorescence color and quantum yields in cationic iridium complexes: a combined experimental and theoretical study
2007 De Angelis, Filippo; Fantacci, Simona; Evans, Nicholas; Klein, Cedric; Zakeeruddin, Shaik M; Moser, Jacques-E; Kalyanasundaram, Kuppuswamy; Bolink, Henk J; Grätzel, M; Nazeeruddin, Mohammed K
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