TOFFOLI, DANIELE
TOFFOLI, DANIELE
Dipartimento di Scienze Chimiche e Farmaceutiche
Settore CHIM/02 - Chimica Fisica
Docenti di ruolo di IIa fascia
3d Photoionization along the Xenon isoelectronic series
2003-01-01 Toffoli, Daniele; Stener, Mauro; Decleva, Pietro
A Multicentric Approach to the Calculation of Non dipolar Effects in Molecular Photoemission
2008-01-01 Toffoli, Daniele; Decleva, Pietro
Ab initio potential energy and dipole moment surfaces of the F -(H2O) complex
2014-01-01 Kamarchik, Eugene; Toffoli, Daniele; Christiansen, Ove; Bowman, Joel M.
Accurate multimode vibrational calculations using a B-spline basis: Theory, tests and application to dioxirane and diazirinone
2011-01-01 Toffoli, Daniele; Sparta, Manuel; Christiansen, Ove
Active role of the support in NOx storage and reductioncatalytic systems
2015-01-01 Tek, Mustafa; Ustunel, Hande; Toffoli, Daniele
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
2009-01-01 Sparta, Manuel; Toffoli, Daniele; Christiansen, Ove
Angular dependent time delay near correlation induced Cooper minima
2020-01-01 Kheifets, A. S.; Toffoli, D.; Decleva, P.
Appearance of plasmons in fullerenes
2012-01-01 Korica, Sanja; Reinköster, Axel; Braune, Markus; Viefhaus, Jens; Rolles, Daniel; Fronzoni, Giovanna; Toffoli, Daniele; Stener, Mauro; Decleva, Piero; Al Dossary, Omar M.; Langer, Burkhard; Becker, Uwe
Application of the Time-Dependent Density Functional Theory to the Photoionization of Xe
2002-01-01 Toffoli, Daniele; Stener, Mauro; Decleva, Pietro
Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates
2007-01-01 Toffoli, Daniele; Kongsted, J.; Christiansen, O.
Bis(triisopropylsilylethynyl)pentacene/Au(111) interface: Coupling, molecular orientation, and thermal stability
2014-01-01 Gnoli, Andrea; Ustunel, Hande; Toffoli, Daniele; Yu, Liyang; Catone, Daniele; Turchini, Stefano; Lizzit, Silvano; Stingelin, Natalie; Larciprete, Rosanna
Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole
2021-01-01 Ponzi, Aurora; Bernes, Elisa; Toffoli, Daniele; Fronzoni, Giovanna; Callegari, Carlo; Ciavardini, Alessandra; Di Fraia, Michele; Richter, Robert; Prince, Kevin C.; Sa’Adeh, Hanan; Devetta, Michele; Faccialà, Davide; Vozzi, Caterina; Avaldi, Lorenzo; Bolognesi, Paola; Castrovilli, Mattea Carmen; Catone, Daniele; Coreno, Marcello; Plekan, Oksana
Chirality in bare and ligand-protected metal nanoclusters
2018-01-01 Pelayo, J. Jesús; Valencia, Israel; García, A. Patricio; Chang, Le; López, Marta; Toffoli, Daniele; Stener, Mauro; Fortunelli, Alessandro; Garzón, Ignacio L.
Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum-Mechanical Design
2021-01-01 Toffoli, Daniele; Russi, Andrea; Fronzoni, Giovanna; Coccia, Emanuele; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro
Combined effect of point defects and layer number on the adsorption of benzene and toluene on graphene
2019-01-01 Irfan Akay, T.; Toffoli, D.; Ustunel, H.
Comparative Analysis of Reactant and Product Adsorption Energies in the Selective Oxidative Coupling of Alcohols to Esters on Au(111)
2016-01-01 Şenozan, Selma; Ustunel, Hande; Karatok, Mustafa; Vovk, Evgeny I.; Shah, Asad A.; Ozensoy, Emrah; Toffoli, Daniele
Computational characterization of the HOMO-2 photoemission intensity oscillations in C60
2011-01-01 Toffoli, Daniele; Stener, Mauro; Fronzoni, Giovanna; Decleva, Pietro
Computational NEXAFS Characterization of Molecular Model Systems for 2D Boroxine Frameworks
2022-01-01 Toffoli, Daniele; Bernes, Elisa; Cossaro, Albano; Balducci, Gabriele; Stener, Mauro; Mauri, Silvia; Fronzoni, Giovanna
Continuum Electronic States: The Tiresia Code
2022-01-01 Decleva, P.; Stener, M.; Toffoli, D.
Convergence of the multicenter B-spline DFT approach for the continuum
2002-01-01 Toffoli, Daniele; Stener, Mauro; Fronzoni, Giovanna; Decleva, Pietro