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 Classical Molecular Dynamics Study of the Effect of the Atomic Force Microscope Tip Shape, Size and Deformation on the Tribological Properties of the Graphene/Au(111) Interface
2024-01-01 Maden, Cem; Ustunel, Hande; Toffoli, Daniele
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids
2009-01-01 Matito, Eduard; Toffoli, Daniele; Christiansen, Ove
A Multicentric Approach to the Calculation of Non dipolar Effects in Molecular Photoemission
2008-01-01 Toffoli, Daniele; Decleva, Pietro
A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration-Interaction Singles Approximation
2016-01-01 Toffoli, Daniele; Decleva, Pietro
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3–6)
2023-01-01 D’Antoni, Pierpaolo; Medves, Marco; Toffoli, Daniele; Fortunelli, Alessandro; Stener, Mauro; Visscher, Lucas
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties
2008-01-01 Hansen, Mikkel Bo; Christiansen, Ove; Toffoli, Daniele; Kongsted, Jacob
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
Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations
2022-01-01 Toffoli, Daniele; Quarin, Matteo; Fronzoni, Giovanna; Stener, Mauro
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
An efficient hybrid scheme for time dependent density functional theory
2020-01-01 Medves, M.; Sementa, L.; Toffoli, D.; Fronzoni, G.; Fortunelli, A.; Stener, M.
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.