Search Results - "STENER, M"

The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster by Monti, M., Brancolini, G., Coccia, E., Toffoli, D., Fortunelli, A., Corni, S., Aschi, M., Stener, M.

“…Effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of the chiral Au38(SC2H4Ph)24 cluster are…”
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Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics by Guillemin, R., Decleva, P., Stener, M., Bomme, C., Marin, T., Journel, L., Marchenko, T., Kushawaha, R. K., Jänkälä, K., Trcera, N., Bowen, K. P., Lindle, D. W., Piancastelli, M. N., Simon, M.

“…Electronic core levels in molecules are highly localized around one atomic site. However, in single-photon ionization of symmetric molecules, the question of…”
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Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms by Grobas Illobre, P, Marsili, M, Corni, S, Stener, M, Toffoli, D, Coccia, E

“…In this work, a theoretical and computational set of tools to study and analyze time-resolved electron dynamics in molecules, under the influence of one or…”
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The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au 38 (SC 2 H 4 Ph) 24 Cluster by Monti, M, Brancolini, G, Coccia, E, Toffoli, D, Fortunelli, A, Corni, S, Aschi, M, Stener, M

“…Effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of the chiral Au (SC H Ph) cluster are…”
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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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Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure by Boll, R., Anielski, D., Bostedt, C., Bozek, J. D., Christensen, L., Coffee, R., De, S., Decleva, P., Epp, S. W., Erk, B., Foucar, L., Krasniqi, F., Küpper, J., Rouzée, A., Rudek, B., Rudenko, A., Schorb, S., Stapelfeldt, H., Stener, M., Stern, S., Techert, S., Trippel, S., Vrakking, M. J. J., Ullrich, J., Rolles, D.

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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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Designing ligand-enhanced optical absorption of thiolated gold nanoclusters by Sementa, L, Barcaro, G, Dass, A, Stener, M, Fortunelli, A

“…The optical spectra of thiolated Au25(SR)18/Au23(SR)16 clusters with different R residues are investigated via TDDFT simulations. Significant enhancements in…”
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Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F by Stener, M, Decleva, P, Mizuno, T, Yoshida, H, Yagishita, A

“…F1s and C1s photoelectron angular distributions are considered for CH3F, a molecule which does not support any shape resonance. In spite of the absence of…”
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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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Resonant circular dichroism of chiral metal-organic complex by Catone, D, Stener, M, Decleva, P, Contini, G, Zema, N, Prosperi, T, Feyer, V, Prince, K C, Turchini, S

“…A sizable enhancement of the circular dichroism in photoelectron spectroscopy has been measured and computed for the metal complex Δ-cobalt(III)…”
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Delocalization of a Vacancy across Two Neon Atoms Bound by the van der Waals Force by Sann, H, Schober, C, Mhamdi, A, Trinter, F, Müller, C, Semenov, S K, Stener, M, Waitz, M, Bauer, T, Wallauer, R, Goihl, C, Titze, J, Afaneh, F, Schmidt, L Ph H, Kunitski, M, Schmidt-Böcking, H, Demekhin, Ph V, Cherepkov, N A, Schöffler, M S, Jahnke, T, Dörner, R

“…We experimentally study 2p photoionization of neon dimers (Ne_{2}) at a photon energy of hν=36.56  eV. By postselection of ionization events which lead to a…”
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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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A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine by Holland, D.M.P., Potts, A.W., Karlsson, L., Stener, M., Decleva, P.

“…The complete valence shell photoelectron spectra of pyrimidine and pyrazine have been recorded with synchrotron radiation and interpreted with the aid of…”
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Recoil frame photoelectron angular distributions of BF3: a sensitive probe of the shape resonance in the F 1s continuum by Mizuno, T, Adachi, J, Miyauchi, N, Kazama, M, Stener, M, Decleva, P, Yagishita, A

“…Recoil frame photoelectron angular distributions (RFPADs) of BF(3) molecules are presented over the energy region of the shape resonance in the F 1s continuum…”
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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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