Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Marika Savarese"'
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00059⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00059⟩
International audience; The way different density functional approximations (DFAs) are able to predict, in open-shell systems, spin density, that is the difference between the densities of electrons with spin α and those of spin β, is investigated.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::118f8a023594d6a37b50a01afe002cdb
https://doi.org/10.1021/acs.jctc.0c00059
https://doi.org/10.1021/acs.jctc.0c00059
By coupling an enhanced sampling algorithm with an orbital-localized variant of Car-Parrinello molecular dynamics, the so-called atomic centered density matrix propagation model, we reconstruct the free energy profiles along reaction pathways using d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa287b4df791c2eb303b7e6dbc34c30c
https://hdl.handle.net/11588/915598
https://hdl.handle.net/11588/915598
Publikováno v:
Vibrational Spectroscopy. 101:64-70
The analysis of FT-IR spectra of isotactic and syndiotactic poly(N-pentenylcarbazole) (i-PPK and s-PPK) amorphous film samples are reported in the present paper. A comparison with FT-IR spectrum of a non stereoregular polyvinylcarbazole (PVK) commerc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a603907a8df2ea6cfa22db8a5513836
https://doi.org/10.1016/j.vibspec.2019.02.004
https://doi.org/10.1016/j.vibspec.2019.02.004
Autor:
Juan Carlos Sancho-García, Éric Brémond, Marika Savarese, Carlo Adamo, Ángel J. Pérez-Jiménez
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
We study the orbital-dependence of three (parameter-free) double-hybrid density functionals, namely the PBE0-DH, the PBE-QIDH models, and the SOS1-PBE-QIDH spin-opposite-scaled variant of the latter. To do it, we feed all their energy terms with diff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0eb368bc1798098b2968d484947553d
https://doi.org/10.1002/jcc.24788
https://doi.org/10.1002/jcc.24788
Publikováno v:
The Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (22), pp.9738-9744. ⟨10.1021/acs.jpclett.0c02766⟩
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (22), pp.9738-9744. ⟨10.1021/acs.jpclett.0c02766⟩
The development of efficient artificial leaves relies on the subtle combination of molecular assemblies able to absorb sunlight, converting light energy into electrochemical potential energy and finally transducing it into accessible chemical energy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28db8a2483aac9f2cb64b4d5d2f371be
http://hdl.handle.net/11588/832807
http://hdl.handle.net/11588/832807
Publikováno v:
The Journal of Physical Chemistry B. 117:16165-16173
The excited state proton transfer (ESPT) reaction taking place between 7-hydroxy-4-(trifluorometyl)coumarin and 1-methylimidazole, recently experimentally characterized, has been here considered as a case study to illustrate the possibility of using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b2528480942ca4f7084c7ac68d1482
https://doi.org/10.1021/jp406301p
https://doi.org/10.1021/jp406301p
Publikováno v:
ChemPhysChem. 16:3966-3973
State of the art density functional theory approaches are employed to provide an accurate description of the photophysical properties of azodyes and Schiff bases displaying intramolecular hydrogen-bonding features. These compounds exist as tautomeric
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb7e4f98cb4d5a437278f838165f42d0
https://doi.org/10.1002/cphc.201500589
https://doi.org/10.1002/cphc.201500589
Autor:
Emmanuel Stratakis, Minas M. Stylianakis, Nikolaos Balis, Emmanuel Kymakis, Carlo Adamo, Mauro Gemmi, Francesco Bonaccorso, Vittorio Pellegrini, Marika Savarese
Publikováno v:
Advanced Functional Materials. 25:3870-3880
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aef7831ba5419abb1a353519bdbafa30
https://doi.org/10.1002/adfm.201501052
https://doi.org/10.1002/adfm.201501052
Autor:
Juan Carlos Sancho-García, Carlo Adamo, Ángel J. Pérez-Jiménez, Éric Brémond, Marika Savarese
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Universidad de Alicante (UA)
On the basis of our previous developments in the field of nonempirical double hybrids, we present here a new exchange-correlation functional based on a range-separated model for the exchange part and integrating a nonlocal perturbative correction to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::203564a55b066760b03748fb0d8a6605
http://hdl.handle.net/10045/79212
http://hdl.handle.net/10045/79212
Autor:
Marika Savarese, Carlo Adamo, Chiara Costabile, Stefania Pragliola, Domenico Alberga, Rosalba Liguori, Vincenzo Venditto, Antonio Botta, Alfredo Rubino
Stereoregular polymers like isotactic poly(N-butenyl-carbazole) (i-PBK), isotactic and syndiotactic poly(N-pentenyl-carbazole) (i-PPK and s-PPK), and poly(N-hexenyl-carbazole) (i-PHK and s-PHK) are synthesized using the stereospecific homogeneous “
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c22177356cbe417cbfe83ddc613e4601
http://hdl.handle.net/11386/4703208
http://hdl.handle.net/11386/4703208