Search Results - "FRONZONI, G"

Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges by De Francesco, R, Stener, M, Fronzoni, G

“…The inner shell excitation of CuPc, NiPc, and H2Pc phthalocyanines at both C and N K-edges has been investigated theoretically by density functional theory…”
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Time dependent density functional theory of core electrons excitations by Stener, M, Fronzoni, G, de Simone, M

“…The Time Dependent Density Functional Theory (TD-DFT) method implemented in the ADF program has been extended to treat core electrons excitations. The scheme…”
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N1s and C1s Near-Edge X‑ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation by Romeo, M, Balducci, G, Stener, M, Fronzoni, G

“…This work presents a density functional theory (DFT)-based computational investigation of the near-edge X-ray absorption fine structure (NEXAFS) spectra of…”
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S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties by Bernes, E, Fronzoni, G, Stener, M, Guarnaccio, A, Zhang, T, Grazioli, C, Johansson, F. O. L, Coreno, M, de Simone, M, Puglia, C, Toffoli, D

“…The near-edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron (XP) spectra of gas-phase 2,8-bis­(diphenylphosphoryl)­dibenzo­[b,d]­thiophene…”
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Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies by Toffoli, D, Guarnaccio, A, Grazioli, C, Zhang, T, Johansson, F, de Simone, M, Coreno, M, Santagata, A, D’Auria, M, Puglia, C, Bernes, E, Stener, M, Fronzoni, G

“…The near-edge x-ray-absorption fine-structure (NEXAFS) and X-ray photoelectron spectroscopy (XPS) spectra of benzo­[b]­thiophene (BBT) and dibenzothiophene…”
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Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study by Fronzoni, G, Balducci, G, De Francesco, R, Romeo, M, Stener, M

“…The carbon 1s X-ray absorption spectra of ethylene adsorbed on the Si (100) surface have been simulated using density functional theory (DFT) in conjunction…”
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Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2 by DE FRANCESCO, R, STENER, M, FRONZONI, G

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Convergence of the multicenter B-spline DFT approach for the continuum by Toffoli, D, Stener, M, Fronzoni, G, Decleva, P

“…A multicenter approach for the calculation of the electronic continuum spectrum based on the B-spline functions and employing a Kohn–Sham density functional…”
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X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations by Fronzoni, G, De Francesco, R, Stener, M, Causà, M

“…The potentiality of the time dependent density functional theory (TDDFT) for the description of core excitation spectra (XAS) in transition metal oxides is…”
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Optical Excitations of Gold Nanoparticles:  A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study by Stener, M, Nardelli, A, De Francesco, R, Fronzoni, G

“…The valence optical excitation spectra of the gold clusters series Au6 4 + , Au44 4+, and Au146 2+ have been calculated at the scalar relativistic time…”
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X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study by Fronzoni, G, Stener, M, Decleva, P, Simone, M. de, Coreno, M, Franceschi, P, Furlani, C, Prince, K. C

“…X-ray absorption spectra of gas-phase VOCl3 and CrO2Cl2 have been measured in the metal L2,3-edge and O K-edge regions. The assignment of the spectral features…”
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Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study by Fronzoni, G., Stener, M., Decleva, P., Wang, F., Ziegler, T., van Lenthe, E., Baerends, E.J.

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Theoretical Study on the X-ray Absorption at the Sulfur K-Edge in Gold Nanoparticles Protected by Thiolates by Nardelli, A, Fronzoni, G, Stener, M

“…A time-dependent density functional theory method has been employed to study the XANES sulfur K-edge spectra in a series of gold methylthiolate clusters, taken…”
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Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides by Fronzoni, G, De Francesco, R, Stener, M

“…The time dependent density functional theory (TDDFT) has been employed to calculate the X-ray absorption spectra of the alkaline-earth oxides at the metal K…”
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S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation by De Francesco, R, Stener, M, Fronzoni, G

“…The time dependent density functional theory approach has been employed to simulate the S K edge absorption spectra of model systems for the adsorption of…”
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Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers by Stener, M, Di Tommaso, D, Fronzoni, G, Decleva, P, Powis, I

“…In the present work the photoelectron circular dichroism of camphor has been theoretically studied using B-spline and continuum multiple scattering-Xalpha…”
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TDDFT Calculations of NEXAFS Spectra of Model Systems for SO2 Adsorbed on the MgO (100) Surface by De Francesco, R, Stener, M, Fronzoni, G

“…The time-dependent density functional theory approach has been employed to simulate the core excitation spectra of model systems for the adsorption of SO2 on…”
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Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes by Fronzoni, G, Stener, M, Reduce, A, Decleva, P

“…X-ray absorption spectra (XAS) at the Cl and S K edge and Mo L edge have been calculated at the TDDFT level for a series of dioxomolybdenum complexes LMoO2X (L…”
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Time dependent density functional photoionization of CH4, NH3, H2O and HF by Stener, M., Fronzoni, G., Toffoli, D., Decleva, P.

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The valence electronic structure and conformational flexibility of epichlorohydrin by Stranges, S, Alagia, M, Decleva, P, Stener, M, Fronzoni, G, Toffoli, D, Speranza, M, Catone, D, Turchini, S, Prosperi, T, Zema, N, Contini, G, Keheyan, Y

“…The electronic structure of epichlorohydrin is investigated in the whole valence region by a combined experimental and theoretical study. The issue of…”
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