9,897 research outputs found
Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization
No full textWe report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensitizer by three carboxylic groups, yet allowing for tunable optimization of their electronic and optical properties by selective substitution at one of the 4-4′ positions of a single bipyridine ligand with π-excessive heteroaromatic groups. We used Density Functional Theory/Time Dependent Density Functional Theory calculations to analyze the electronic structure and optical properties of the dye and to investigate the dye adsorption mode on a TiO2 nanoparticle model. Our results show that we are effectively able to introduce three carboxylic anchoring units into the dye and achieve at the same time an enhanced dye light harvesting, demonstrating the design concept. As a drawback of this type of dyes, the synthesis leads to a mixture of dye isomers, which are rather tedious to separate
Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model
No full textWe present an application of a selective time-dependent density-functional theory (TDDFT)
scheme to a model for a dye-sensitized solar cell (DSSC) with a perylene sensitizer dye on a
TiO2 nanoparticle model. In an earlier study on this system [De Angelis, Chem. Phys. Lett.,
2010, 493, 323], it was reported that a large number of conduction-band excitations severely
complicate the identification of the bright p - p* excitations of the perylene dye. Here, we show
that this problem can be overcome by applying a selective TDDFT solver based on a guess for
the relevant orbital transition in combination with a suitable root-homing scheme. In order to
enhance the efficiency of this algorithm we implement an automatic removal scheme for
artificially low-lying long-range charge-transfer transitions from the TDDFT eigenvalue problem.
A large number of such transitions appear in explicitly solvated systems in the form of
inter-solvent or solvent–solute transitions. We study the characteristics of this removal scheme for
a small water cluster and then apply it in a TDDFT calculation to a perylene–TiO2 nanoparticle
model system and to perylene explicitly solvated in methanol. It is demonstrated that this scheme
leads to a large reduction in the computational cost with essentially no loss in accuracy. Large
differences in the effect of adsorption on the excited states of perylene dyes with two different
anchor groups found in earlier work are confirmed.[Original citation, including DOI link to article on rsc.org] – Reproduced by permission of The Royal Society of Chemistr
Exercitatio Physico-Metaphysica De Intellectu Et Angelis
No full textEXERCITATIO PHYSICO-METAPHYSICA DE INTELLECTU ET ANGELIS
Exercitatio Physico-Metaphysica De Intellectu Et Angelis ([1]r)
Titelseite ([1]r)
Widmung ([1]v)
Text ([2]r)
Corollaria ([10]r
Corrigendum to ‘Eribulin in combination with bevacizumab as second-line treatment for HER2-negative metastatic breast cancer progressing after first-line therapy with paclitaxel and bevacizumab: a multicenter, phase II, single arm trial (GIM11-BERGI)’: (ESMO Open (2021) 6(2), (S2059702921000089), (10.1016/j.esmoop.2021.100054))
No full textThe authors regret that at the time the article was published the following two authors were missing from the author list: R. Caputo and D. Cianniello. Both authors affiliation is the Breast Oncology Department, Istituto Nazionale Tumori Fondazione G. Pascale, Naples, Italy. The updated author list is as follows: C. De Angelis, D. Bruzzese, A. Bernardo, E. Baldini, L. Leo, A. Fabi, T. Gamucci, P. De Placido, F. Poggio, S. Russo, V. Forestieri, R. Lauria, I. De Santo, R. Caputo, D. Cianniello, A. Michelotti, L. Del Mastro, M. De Laurentiis, M. Giuliano, S. De Placido, G. Arpino. The authors would like to apologise for any inconvenience caused
Low frequency responses, and wave dispersion in dusty plasmas
No full textThe self-consistent dusty-plasma response found in the kinetic theory [V. N. Tsytovich and U. de Angelis, Phys. Plasmas 6, 1093 (1999)] is generalized to include collisions of all species with neutrals, a situation often important in the experiments, and used to derive a new dispersion relation for low-frequency waves in dusty plasmas. An estimate of the differences with previous results is given for the particular case of dust-acoustic waves without the effects of collisions with neutrals: the present theory reproduces the result of Rao, Shukla, and Yu [Planet. Space Sci. 38, 543 (1990)] only for low dust density and small wavelengths, but strong deviations occur at larger wavelengths and dust densities
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