Sfoglia per Autore
A New Valence Photoabsorption TDDFT Algorithm for Large Systems
2013-01-01 Baseggio, Oscar; Stener, Mauro
Importance of vibronic coupling in core level photoemission spectra of polycyclic aromatic hydrocarbon molecules
2013-01-01 Fronzoni, Giovanna; Stener, Mauro; Baseggio, Oscar; Apicella, Barbara; Alfe', Michela; de Simone, Monica; Kivimaki, Antti; Coreno, Marcello; Orlando, Stefano; Flammini, Roberto; Hua, W.; Tian, G.; Luo, Y.
Importance of vibronic coupling in core level photoemission spectra of polycyclic aromatic molecules
2013-01-01 Fronzoni, Giovanna; Stener, Mauro; Baseggio, Oscar; Apicella, Barbara; Alfe', Michela; de Simone, Monica; Kivimaki, Antti; Coreno, Marcello; Orlando, Stefano; Flammini, Roberto; Hua, W.; Tian, G.; Luo, Y.
THE NEAR-EDGE X-RAY-ABSORPTION FINE-STRUCTURE OF O2 CHEMISORBED ON Ag(110) SURFACE STUDIED BY DENSITY FUNCTIONAL THEORY
2013-01-01 Baseggio, Oscar; Stener, Mauro; Romeo, Michele; Fronzoni, Giovanna
The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory
2013-01-01 Baseggio, Oscar; Romeo, Michele; Fronzoni, Giovanna; Stener, Mauro
Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene
2014-01-01 Fronzoni, Giovanna; Baseggio, Oscar; Stener, Mauro; Weijie, Hua; Guangjun, Tian; Yi, Luo; Barbara, Apicella; Michela, Alfé; Monica de, Simone; Antti, Kivimäki; Marcello, Coreno
A new time dependent density functional algorithm for large systems and plasmons in metal clusters
2015-01-01 Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro
A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study
2016-01-01 Baseggio, Oscar; De Vetta, Martina; Fronzoni, Giovanna; Stener, Mauro; Fortunelli, Alessandro
Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24
2016-01-01 Baseggio, Oscar; Toffoli, Daniele; Fronzoni, Giovanna; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro
Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
2016-01-01 Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro
Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems
2016-01-01 Baseggio, Oscar; De Vetta, Martina; Fronzoni, Giovanna; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro; Calzolari, Arrigo
Theoretical description of photoabsorption spectra: TDDFT development and applications
2016-04-22 Baseggio, Oscar
S2p core level spectroscopy of short chain oligothiophenes
2017-01-01 Baseggio, O.; Toffoli, D.; Stener, M.; Fronzoni, G.; de Simone, M.; Grazioli, C.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D’Auria, M.
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands
2017-01-01 Rambukwella, Milan; Burrage, Shayna; Neubrander, Marie; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Dass, Amala
Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18
2017-01-01 Sementa, Luca; Barcaro, Giovanni; Baseggio, Oscar; De Vetta, Martina; Dass, Amala; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro
Study of the electronic structure of short chain oligothiophenes
2017-01-01 Grazioli, Cesare; Baseggio, Oscar; Stener, Mauro; Fronzoni, Giovanna; De Simone, M.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D’Auria, M.
Time-dependent density-functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18 anion: Validation of the computational protocol
2018-01-01 Baseggio, Oscar; De Vetta, Martina; Fronzoni, Giovanna; Toffoli, Daniele; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro
Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems
2018-01-01 Chang, Le; Baseggio, Oscar; Sementa, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro
Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster
2019-01-01 Toffoli, Daniele; Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro; Fortunelli, Alessandro; Sementa, Luca
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