Zobrazeno 1 - 10
of 129
pro vyhledávání: '"Eduardo Fabiano"'
Autor:
Maria Michela Giangregorio, Salvatore Gambino, Eduardo Fabiano, Mauro Leoncini, Antonio Cardone, Giuseppina Anna Corrente, Amerigo Beneduci, Gianluca Accorsi, Giuseppe Gigli, Maria Losurdo, Roberto Termine, Agostina-Lina Capodilupo
Publikováno v:
Molecules, Vol 27, Iss 3, p 1091 (2022)
We have synthetized two classes of dibenzofulvene-arylamino derivatives with an H-shape design, for a total of six different molecules. The molecular structures consist of two D-A-D units connected by a thiophene or bitiophene bridge, using diarylami
Externí odkaz:
https://doaj.org/article/4509669b30f54817a3a9f70d334ff824
Publikováno v:
Computation, Vol 10, Iss 2, p 30 (2022)
We consider kinetic energy functionals that depend, beside the usual semilocal quantities (density, gradient, Laplacian of the density), on a generalized Yukawa potential, that is the screened Coulomb potential of the density raised to some power. Th
Externí odkaz:
https://doaj.org/article/9bac4cc15f9248a2a04f2b0777d5d55c
Autor:
Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala, Eduardo Fabiano
Publikováno v:
Computation, Vol 6, Iss 1, p 7 (2018)
We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bu
Externí odkaz:
https://doaj.org/article/5a47a37bedb944a59c9b59907c51eb74
Publikováno v:
Computation, Vol 4, Iss 2, p 19 (2016)
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the semiclassic
Externí odkaz:
https://doaj.org/article/a345778b4791423e88c5a97eea433c89
Autor:
Eduardo Fabiano de Amorim Castellano, Maurício Vaz Lobo Bittencourt, Camila Cristina Alves de Oliveira
Publikováno v:
Estudos Econômicos (São Paulo), Volume: 52, Issue: 1, Pages: 185-235, Published: 04 APR 2022
Estudos Econômicos (São Paulo) v.52 n.1 2022
Estudos Econômicos (São Paulo)
Universidade de São Paulo (USP)
instacron:USP
Estudos Econômicos (São Paulo) v.52 n.1 2022
Estudos Econômicos (São Paulo)
Universidade de São Paulo (USP)
instacron:USP
Resumo Com o crescente comércio intra-industrial entre os países, a qualidade dos produtos exportados por um país se tornou algo crucial para desenvolver o comércio e proporcionar aumento nas divisas, pois produtos de maior qualidade costumam atr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac1a038fde18ee108c142f14305f0f70
https://doi.org/10.1590/1980-53575216emc
https://doi.org/10.1590/1980-53575216emc
Publikováno v:
Journal of chemical theory and computation, 18(10). American Chemical Society
Śmiga, S, Della Sala, F, Gori-Giorgi, P & Fabiano, E 2022, ' Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit ', Journal of chemical theory and computation, vol. 18, no. 10, pp. 5936–5947 . https://doi.org/10.1021/acs.jctc.2c00352
Śmiga, S, Della Sala, F, Gori-Giorgi, P & Fabiano, E 2022, ' Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit ', Journal of chemical theory and computation, vol. 18, no. 10, pp. 5936–5947 . https://doi.org/10.1021/acs.jctc.2c00352
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order perturbation the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65e5989726c781cd7e457290b662ddaa
http://www.scopus.com/inward/record.url?scp=85138784322&partnerID=8YFLogxK
http://www.scopus.com/inward/record.url?scp=85138784322&partnerID=8YFLogxK
Publikováno v:
The Journal of Physical Chemistry A. 125:7246-7259
Many applications in plasmonics are related to the coupling between metallic nanoparticles (MNPs) or between an emitter and a MNP. The theoretical analysis of such a coupling is thus of fundamental importance to analyze the plasmonic behavior and to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a619064e0a08da117d8df49f229d329d
https://doi.org/10.1021/acs.jpca.1c05384
https://doi.org/10.1021/acs.jpca.1c05384
Publikováno v:
The journal of physical chemistry letters, 12(20), 4867-4875. American Chemical Society
The Journal of Physical Chemistry Letters
Daas, T J, Fabiano, E, Della Sala, F, Gori-Giorgi, P & Vuckovic, S 2021, ' Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection ', The journal of physical chemistry letters, vol. 12, no. 20, pp. 4867-4875 . https://doi.org/10.1021/acs.jpclett.1c01157
The Journal of Physical Chemistry Letters
Daas, T J, Fabiano, E, Della Sala, F, Gori-Giorgi, P & Vuckovic, S 2021, ' Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection ', The journal of physical chemistry letters, vol. 12, no. 20, pp. 4867-4875 . https://doi.org/10.1021/acs.jpclett.1c01157
Given the omnipresence of noncovalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the Møller
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::928e1709caf2a70ad0f825cbb10d5298
https://hdl.handle.net/1871.1/31a2aaec-ffdd-4f02-9c6b-dc960aff2d60
https://hdl.handle.net/1871.1/31a2aaec-ffdd-4f02-9c6b-dc960aff2d60
Publikováno v:
International Journal of Advanced Engineering Research and Science. 7:201-209
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b9eff9bbda87f808402c0e9bae1b0d7
https://doi.org/10.22161/ijaers.711.24
https://doi.org/10.22161/ijaers.711.24
Publikováno v:
Computation; Volume 10; Issue 2; Pages: 30
Computation (Basel) 10 (2022): 1–21. doi:10.3390/computation10020030
info:cnr-pdr/source/autori:Fabiano E.; Sarcinella F.; Constantin L.A.; Sala F.D./titolo:Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives/doi:10.3390%2Fcomputation10020030/rivista:Computation (Basel)/anno:2022/pagina_da:1/pagina_a:21/intervallo_pagine:1–21/volume:10
Computation (Basel) 10 (2022): 1–21. doi:10.3390/computation10020030
info:cnr-pdr/source/autori:Fabiano E.; Sarcinella F.; Constantin L.A.; Sala F.D./titolo:Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives/doi:10.3390%2Fcomputation10020030/rivista:Computation (Basel)/anno:2022/pagina_da:1/pagina_a:21/intervallo_pagine:1–21/volume:10
We consider kinetic energy functionals that depend, beside the usual semilocal quantities (density, gradient, Laplacian of the density), on a generalized Yukawa potential, that is the screened Coulomb potential of the density raised to some power. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f51465dcc093c707be013fe68d0c6159