Process driven potentials for Open Molecular Science Cloud computational services: the nitrogen case study

Autor: Lagana', Antonio, Pirani, Fernando, FAGINAS LAGO, Maria Noelia, Giuseppe, Vitillaro, Ernesto, Garcia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3982::d137d488fcf4ead79bd9031d6104eff5
http://hdl.handle.net/11391/1460285

Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment

Autor: Mariachiara Pastore, Yarasi Soujanya, Lingamallu Giribabu, Paolo Salvatori, Kolanu Sudhakar, Giuseppe Vitillaro, Filippo De Angelis, Anna Amat

Publikováno v: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2014, 1030, pp.59-66. ⟨10.1016/j.comptc.2013.12.012⟩
Computational and theoretical chemistry
info:cnr-pdr/source/autori:Salvatori P.; Amat A.; Pastore M.; Vitillaro G.; Sudhakar K.; Giribabu L.; Soujanya Y.; De Angelis F./titolo:Corrole dyes for dye-sensitized solar cells: The crucial role of the dye%2Fsemiconductor energy level alignment/doi:10.1016%2Fj.comptc.2013.12.012/rivista:Computational and theoretical chemistry (Print)/anno:2014/pagina_da:59/pagina_a:66/intervallo_pagine:59–66/volume:1030

A joint experimental and computational study on a series of four β-carboxy-corroles, both in free-base and in copper complexes form, is presented. The main goal of the work is to understand by means of high-level DFT and TDDFT calculations the reaso

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e24ced15ee46816ded2ecb8d2fb4d0ac
https://doi.org/10.1016/j.comptc.2013.12.012

Modeling Ruthenium-Dye-Sensitized TiO2Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation

Autor: Filippo De Angelis, Mohammad Khaja Nazeeruddin, Giuseppe Vitillaro, Michael Grätzel, Ladislav Kavan

Publikováno v: The Journal of Physical Chemistry C
Journal of physical chemistry. C 16 (2012): 18124–18131. doi:10.1021/jp306186y
info:cnr-pdr/source/autori:Filippo De Angelis, Giuseppe Vitillaro, Ladislav Kavan, Mohammad. K. Nazeeruddin, Michael Grätzel/titolo:Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation/doi:10.1021%2Fjp306186y/rivista:Journal of physical chemistry. C/anno:2012/pagina_da:18124/pagina_a:18131/intervallo_pagine:18124–18131/volume:16

We present a first-principles computational investigation on the adsorption mode and electronic structure of the highly efficient heteroleptic ruthenium dye C101, [NaRu(4,4'-bis(5-hexylthiophene-2-yl)-2,2'-bipyridine)(4-carboxylic acid-4'-carboxylate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cecd675d26e38bbb3e394e1ef9ea020e

Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization

Autor: Loriano Storchi, Francesco Tarantelli, Giuseppe Vitillaro

Publikováno v: Journal of computational chemistry. 30(5)

The Green's function ADC(3) scheme has been for many years a successful method to predict theoretically the ionization (and electron affinity) spectrum of molecules. However, a dramatic enhancement of the method's power has come only recently, with t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b392d297df900150c436ff64c1199b27
https://pubmed.ncbi.nlm.nih.gov/18727158

A representation theorem for Aumann integrals

Autor: Giuseppe Vitillaro, Patrizia Pucci

Publikováno v: Journal of Mathematical Analysis and Applications. (1):86-101

In recent years the study of set-valued functions has been developed extensively by many authors, with applications to mathematical economics and control theory; see Refs. [5, 11, 15, 161. In those papers, three approaches can be distinguished accord

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c57cd6040eea1f040106476ade8e0d24