Zobrazeno 1 - 10 of 18 pro vyhledávání: '"Oscar Baseggio"'
1
Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster
Autor: Daniele Toffoli, Luca Sementa, Mauro Stener, Alessandro Fortunelli, Oscar Baseggio, Giovanna Fronzoni
Publikováno v: PCCP. Physical chemistry chemical physics
21 (2019): 3585–3596. doi:10.1039/c8cp04107e
info:cnr-pdr/source/autori:Toffoli D.; Baseggio O.; Fronzoni G.; Stener M.; Fortunelli A.; Sementa L./titolo:Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au 38 (SR) 24 nanocluster/doi:10.1039%2Fc8cp04107e/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2019/pagina_da:3585/pagina_a:3596/intervallo_pagine:3585–3596/volume:21
TDDFT simulations of the absorption and CD spectra of a Pd 2 Au 36 (SC 2 H 4 Ph) 24 monolayer-protected cluster (MPC) are carried out with the aim of investigating the effects of doping, conformational degrees of freedom of the thiolates' end-groups,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::252941191300b60af80ca1f2f9838cf6
https://doi.org/10.1039/c8cp04107e
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2
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands
Autor: Marie Neubrander, Oscar Baseggio, Shayna Burrage, Amala Dass, Milan Rambukwella, Alessandro Fortunelli, Edoardo Aprà, Mauro Stener
Publikováno v: The journal of physical chemistry letters 8 (2017): 1530–1537. doi:10.1021/acs.jpclett.7b00193
info:cnr-pdr/source/autori:Rambukwella, Milan; Burrage, Shayna; Neubrander, Marie; Baseggio, Oscar; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Dass, Amala/titolo:Au-38(SPh)(24): Au-38 Protected with Aromatic Thiolate Ligands/doi:10.1021%2Facs.jpclett.7b00193/rivista:The journal of physical chemistry letters/anno:2017/pagina_da:1530/pagina_a:1537/intervallo_pagine:1530–1537/volume:8
Au-38(SR)(24) is one of the most extensively investigated gold nanomolecules along with Au-25(SR)(18) and Au-144(SR)(60). However, so far it has only been prepared using aliphatic-like ligands, where R = -SC6H13, -SC12H25 and -SCH2CH2Ph. Au-38(SCH2CH
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ae26a8bd393998289c6f6838bbf7cda
https://doi.org/10.1021/acs.jpclett.7b00193
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3
Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18
Autor: Oscar Baseggio, Luca Sementa, Giovanni Barcaro, Mauro Stener, Amala Dass, Martina De Vetta, Alessandro Fortunelli, Edoardo Aprà
Publikováno v: Journal of physical chemistry. C 121 (2017): 10832–10842. doi:10.1021/acs.jpcc.6b12029
info:cnr-pdr/source/autori:Sementa, Luca; Barcaro, Giovanni; Baseggio, Oscar; De Vetta, Martina; Dass, Amala; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro/titolo:Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au-30(SR)(18)/doi:10.1021%2Facs.jpcc.6b12029/rivista:Journal of physical chemistry. C/anno:2017/pagina_da:10832/pagina_a:10842/intervallo_pagine:10832–10842/volume:121
Here we investigate via first-principles simulations the optical absorption spectra of three different Au-30(SR)(18) monolayer-protected clusters (MPC): Au-30((SBu)-Bu-t)(18), Au-30(SPh)(18), and Au-30(SPh-pNO2)(18). Au-30((SBU)-B-t)(18) is known in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4df4f93056c5db5b3d8d7eb87169341
https://doi.org/10.1021/acs.jpcc.6b12029
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5
Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
Autor: Martina De Vetta, Amala Dass, Luca Sementa, Milan Rambukwella, Kevin J. Gagnon, Oscar Baseggio, Edoardo Aprà, Alessandro Fortunelli, Mauro Stener, David Crasto, Tanya C. Jones
Publikováno v: Journal of physical chemistry. C 120 (2016): 6256–6261. doi:10.1021/acs.jpcc.6b00062
info:cnr-pdr/source/autori:Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro/titolo:Crystal Structure and Theoretical Analysis of Green Gold Au-30(S-tBu)(18) Nanomolecules and Their Relation to Au30S(S-tBu)(18)/doi:10.1021%2Facs.jpcc.6b00062/rivista:Journal of physical chemistry. C/anno:2016/pagina_da:6256/pagina_a:6261/intervallo_pagine:6256–6261/volume:120
We report the complete X-ray crystallographic structure as determined through single-crystal X-ray diffraction and a thorough theoretical analysis of the green gold Au-30(S-tBu)(18). While the structure of Au30S(S-tBu)(18) with 19 sulfur atoms has be
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ca1df922466d4220d464a284a959ef2
https://doi.org/10.1021/acs.jpcc.6b00062
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6
Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au
Autor: Daniele, Toffoli, Oscar, Baseggio, Giovanna, Fronzoni, Mauro, Stener, Alessandro, Fortunelli, Luca, Sementa
Publikováno v: Physical chemistry chemical physics : PCCP. 21(7)
TDDFT simulations of the absorption and CD spectra of a Pd2Au36(SC2H4Ph)24 monolayer-protected cluster (MPC) are carried out with the aim of investigating the effects of doping, conformational degrees of freedom of the thiolates' end-groups, and char
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ea30afedec3e17ad2ff36d232504fc1b
https://pubmed.ncbi.nlm.nih.gov/30255885
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7
Time-dependent density-functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18anion: Validation of the computational protocol
Autor: Luca Sementa, Martina De Vetta, Daniele Toffoli, Oscar Baseggio, Mauro Stener, Giovanna Fronzoni, Alessandro Fortunelli
Publikováno v: International journal of quantum chemistry 118 (2018): 1–9. doi:10.1002/qua.25769
info:cnr-pdr/source/autori:Baseggio, Oscar; De Vetta, Martina; Fronzoni, Giovanna; Toffoli, Daniele; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro/titolo:Time-dependent density-functional study of the photoabsorption spectrum of Au25<%2Finf>(SC2<%2Finf>H4<%2Finf>C6<%2Finf>H5<%2Finf>)18<%2Finf>anion: Validation of the computational protocol/doi:10.1002%2Fqua.25769/rivista:International journal of quantum chemistry/anno:2018/pagina_da:1/pagina_a:9/intervallo_pagine:1–9/volume:118
A validation study of the computational protocol for predicting the optical properties of Monolayer-Protected metal Clusters (MPCs) using time-dependent density-functional theory is presented. The Au25(SC2H4Ph)18- MPC is chosen as a reference, due to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d662ce5ea5034735d159aed45d1e9de2
https://publications.cnr.it/doc/390417
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8
Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems
Autor: Luca Sementa, Oscar Baseggio, Giovanna Fronzoni, Alessandro Fortunelli, Mauro Stener, Le Chang, Edoardo Aprà, Daniele Toffoli, Daojian Cheng
Publikováno v: Journal of chemical theory and computation 14 (2018): 3703–3714. doi:10.1021/acs.jctc.8b00250
info:cnr-pdr/source/autori:Chang, Le; Baseggio, Oscar; Sementa, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro/titolo:Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems/doi:10.1021%2Facs.jctc.8b00250/rivista:Journal of chemical theory and computation/anno:2018/pagina_da:3703/pagina_a:3714/intervallo_pagine:3703–3714/volume:14
We introduce individual component maps of rotatory strength (ICM-RS) and rotatory strength density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b11d612bf50e545326981ca81502fcb
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9
S2p core level spectroscopy of short chain oligothiophenes
Autor: Oscar Baseggio, Ambra Guarnaccio, Antonio Santagata, M. de Simone, Cesare Grazioli, Daniele Toffoli, Mauro Stener, Maurizio D'Auria, Giovanna Fronzoni, Marcello Coreno
Publikováno v: The Journal of chemical physics 147 (2017). doi:10.1063/1.5006875
info:cnr-pdr/source/autori:Baseggio, O.; Toffoli, D.; Stener, M.; Fronzoni, G.; de Simone, M.; Grazioli, C.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D'Auria, M./titolo:S2p core level spectroscopy of short chain oligothiophenes/doi:10.1063%2F1.5006875/rivista:The Journal of chemical physics/anno:2017/pagina_da:/pagina_a:/intervallo_pagine:/volume:147
The Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray Photoemission Spectroscopy (XPS) of short-chain oligothiophenes (thiophene, 2,2'-bithiophene, and 2,2':5',2 ''-terthiophene) in the gas phase have been measured in the sulfur L-2,L-3-ed
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6649e137979876a6209e04d1feee63c6
https://pubmed.ncbi.nlm.nih.gov/29289119
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