9,651 research outputs found
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
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
Rec. a Franco De Angelis: Archaic and Classical Greek Sicily
No full textRecensione al volume Franco De Angelis: Archaic and Classical Greek Sicil
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
Identification of human remains
No full textMitochondrial DNA analyses are increasingly recognized as a viable option in the pursuit of DNA evidence in forensic cases for which nuclear analyses are unsuccessful or cannot be performed on the available evidence. The standard forensic mtDNA analysis at Genetic laboratory of Royal Gendarmerie (LGGR) in Morocco examines two hypervariable regions HVI and HVII in the mitochondrial DNA D-loop region, each of these regions is amplified in two pieces of approximately 250 base pairs (bp). The paper presents the results of forensic mitochondrial DNA analyses which were aimed at typing bone samples up to 52 years old. Crow
Study of the yield of D-D, D-3He fusion reactions produced by the interaction of intense ultrafast laser pulses with molecular clusters
No full textThe interaction of intense ultrafast laser pulses with molecular clusters produces a Coulomb explosion of the clusters. In this process, the positive ions from the clusters might gain enough kinetic energy to drive nuclear reactions. An experiment to measure the yield of D-D and D-3He fusion reactions was performed at University of Texas Center for High Intensity Laser Science. Laser pulses of energy ranging from 100 to 180 J and duration 150fs were delivered by the Petawatt laser. The temperature of the energetic deuterium ions was measured using a Faraday cup, whereas the yields of the D-D reactions were measured by detecting the characteristic 2.45 MeV neutrons and 3.02 MeV protons. In order to allow the simultaneous measurement of 3He(D,p) 4He and D-D reactions, different concentrations of D2 and 3He or CD4 and 3He were mixed in the gas jet target. The 2.45 MeV neutrons from the D(D,n)3He reaction were detecteded as well as the 14.7 MeV protons from the 3He(D,p)4He reaction. The preliminary results will be shown
Who is afraid of a change? Ideological differences in support for the status quo in direct democracy
No full textResearch has documented that individuals display a bias for preserving the status quo across numerous domains of decision-making, including elections for candidates and referendums. Yet, it is not clear whether thinking about a political reform as a change to the status quo actually makes voters less likely to support it. We investigate this possibility in a referendum campaign, in which we prime a representative sample of voters with a “change cue” evoking the modification of the status quo related to a proposed reform. Our findings show that support for a referendum proposal decreases when voters consider that it will change the status quo, but only among right-wing voters. The effect is stronger among less knowledgeable voters on the right (but not on the left) of the political spectrum. Furthermore, we find that the priming manipulation has no effect in the presence of campaign arguments, thus suggesting that voters might discard peripheral cues when substantial policy information is available. These findings have relevant implications for the goal of achieving political change in democratic politics, and highlight the key role of ideology in moderating the status-quo bias in political decision-making
Le navi di Nemi. Luoghi e memorie al futuro
No full textNel numero 142 di «Ricerche di storia dell’arte», che va considerato in dittico e in sequenza con il numero 203 de «La Rivista di Engramma» del giugno 2023, sono indicate alcune iniziative in corso del nuovo Centro di documentazione e studio presso il Museo delle Navi Romane di Nemi. Il Centro affianca le iniziative già in essere del Ministero della cultura e si propone di indagare il contesto nemorense in molteplici direzioni e in diversi ambiti transdisciplinari. In questo numero sono proposte riletture aggiornate dei significati dei contesti nemorensi del passato e del presente: mitologico-letterari (Iuav/Centanni), antropologici e storico-religiosi (Chieti-Pescara/Dimpflmeier), archeologici (Ludwig-Maximilians-Universität München/Diosono; Iuav-CNR/Bassani, Madricardo, Petrizzo), paesaggistici e architettonici (Roma Tre/Incutti, Porretta; Iuav/Calandra di Roccolino; Iuav/Toson), museologici e museografici (DRM Lazio/De Angelis, Martone; De Angelis, Mandara), archivistici e di storia della tecnologia (Museo Nazionale Scienza e Tecnologia/Pietrangeli, Redemagni)
On negative turbulence production phenomena in the shear layer of separating and reattaching flows
No full textThe analysis of Direct Numerical Simulation data of the separating and reattaching flow over a blunt bluff body with sharp edges, reveals the presence of negative turbulence production mechanisms in the leading-edge shear layer. Contrary to what is commonly observed in fully developed turbulent flows, this phenomenon represents flow reversal of energy from the fluctuating field to the mean flow. The detailed study of the data reveals that at the origin of such mechanisms is a statistically positive relation between Reynolds shear stresses and vertical shear. We argue that such a positive relation is a result of large-scale interactions of the fluctuating field with the streamwise inhomogeneity. The analysis of time cospectra confirms this picture by highlighting the presence of a net separation of scales consisting in a range of small scales positively contributing to turbulence production in opposition to a range of large scales giving to a reversal of flow energy from the fluctuating to the mean field. By means of a reduced description of the interactions of the fluctuating field with the mean field given by a generalized mixing length hypothesis, we finally also provide conceptual arguments for the modelling of turbulence production in the transitional shear layer. A model for the mixing length is also proposed which is found to work nicely in shear flows. The simplicity of the formulation supports its use especially in experiments of wall-bounded turbulence
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