Ab initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine

We present a fully ab initio, non-perturbative description of the optical limiting properties of a metal-free phthalocyanine, by simulating the effects of a broadband electric field of increasing intensity. The results confirm reverse saturable absorption as leading mechanism for optical limiting phenomena in this system and reveal that a number of dipole-forbidden excitations are populated by excited-state absorption, at more intense external fields. The excellent agreement with the experimental data supports our approach as a powerful tool to predict optical limiting, in view of applications

An exact Coulomb cutoff technique for supercell calculations

We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed cutoffs are functions in Fourier space, that are used as a multiplicative factor to screen the bare Coulomb interaction. The functions are analytic everywhere but in a sub-domain of the Fourier space that depends on the periodic dimensionality. We show that the divergences that lead to the non-analytical behaviour can be exactly cancelled when both the ionic and the Hartree potential are properly screened. This technique is exact, fast, and very easy to implement in already existing supercell codes. To illustrate the performance of the new scheme, we apply it to the case of the Coulomb interaction in systems with reduced periodicity (as one-dimensional chains and layers). For those test cases we address the impact of the cutoff in different relevant quantities for ground and excited state properties, namely: the convergence of the ground state properties, the static polarisability of the system, the quasiparticle corrections in the GW scheme and in the binding energy of the excitonic states in the Bethe-Salpeter equation. The results are very promising.Comment: Submitted to Physical Review B on Dec 23rd 200

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Effect of parity in age adjustment factors in the Italian Holstein Friesian cattle breed

Inclusion of parity in multiplicative adjustment factors for age at calving was investigated for the Italian Holstein Friesian cattle breed. Separated age adjustment factors for first, second, third and later parities are necessary because cows of the same age but different parity have different production. Differences in production were particularly evident for first and second parity cows of same age. If parity is not accounted for, first lactation mature equivalent production can be underestimated. Because progeny testing is based on first lactation production, underestimation of a fraction of mature equivalent records may be reflected in genetic indexes

Green synthetic fuels: Renewable routes for the conversion of non-fossil feedstocks into gaseous fuels and their end uses

Innovative renewable routes are potentially able to sustain the transition to a decarbonized energy economy. Green synthetic fuels, including hydrogen and natural gas, are considered viable alternatives to fossil fuels. Indeed, they play a fundamental role in those sectors that are di cult to electrify (e.g., road mobility or high-heat industrial processes), are capable of mitigating problems related to flexibility and instantaneous balance of the electric grid, are suitable for large-size and long-term storage and can be transported through the gas network. This article is an overview of the overall supply chain, including production, transport, storage and end uses. Available fuel conversion technologies use renewable energy for the catalytic conversion of non-fossil feedstocks into hydrogen and syngas. We will show how relevant technologies involve thermochemical, electrochemical and photochemical processes. The syngas quality can be improved by catalytic CO and CO2 methanation reactions for the generation of synthetic natural gas. Finally, the produced gaseous fuels could follow several pathways for transport and lead to different final uses. Therefore, storage alternatives and gas interchangeability requirements for the safe injection of green fuels in the natural gas network and fuel cells are outlined. Nevertheless, the effects of gas quality on combustion emissions and safety are considered

Visual response of ventrolateral prefrontal neurons and their behavior-related modulation

The ventral part of lateral prefrontal cortex (VLPF) of the monkey receives strong visual input, mainly from inferotemporal cortex. It has been shown that VLPF neurons can show visual responses during paradigms requiring to associate arbitrary visual cues to behavioral reactions. Further studies showed that there are also VLPF neurons responding to the presentation of specific visual stimuli, such as objects and faces. However, it is largely unknown whether VLPF neurons respond and differentiate between stimuli belonging to different categories, also in absence of a specific requirement to actively categorize or to exploit these stimuli for choosing a given behavior. The first aim of the present study is to evaluate and map the responses of neurons of a large sector of VLPF to a wide set of visual stimuli when monkeys simply observe them. Recent studies showed that visual responses to objects are also present in VLPF neurons coding action execution, when they are the target of the action. Thus, the second aim of the present study is to compare the visual responses of VLPF neurons when the same objects are simply observed or when they become the target of a grasping action. Our results indicate that: (1) part of VLPF visually responsive neurons respond specifically to one stimulus or to a small set of stimuli, but there is no indication of a “passive” categorical coding; (2) VLPF neuronal visual responses to objects are often modulated by the task conditions in which the object is observed, with the strongest response when the object is target of an action. These data indicate that VLPF performs an early passive description of several types of visual stimuli, that can then be used for organizing and planning behavior. This could explain the modulation of visual response both in associative learning and in natural behavior

Draft genome of the lowland anoa (Bubalus depressicornis) and comparison with buffalo genome assemblies (Bovidae, Bubalina)

Genomic data for wild species of the genus Bubalus (Asian buffaloes) are still lacking while several whole genomes are currently available for domestic water buffaloes. To address this, we sequenced the genome of a wild endangered dwarf buffalo, the lowland anoa (Bubalus depressicornis), produced a draft genome assembly, and made comparison to published buffalo genomes. The lowland anoa genome assembly was 2.56 Gbp long and contained 103,135 contigs, the longest contig being 337.39 kbp long. N50 and L50 values were 38.73 kbp and 19.83 kbp, respectively, mean coverage was 44x and GC content was 41.74%. Two strategies were adopted to evaluate genome completeness: (i) determination of genomic features with de novo and homology-based predictions using annotations of chromosome-level genome assembly of the river buffalo, and (ii) employment of benchmarking against universal single-copy orthologs (BUSCO). Homology-based predictions identified 94.51% complete and 3.65% partial genomic features. De novo gene predictions identified 32,393 genes, representing 97.14% of the reference's annotated genes, whilst BUSCO search against the mammalian orthologues database identified 71.1% complete, 11.7% fragmented and 17.2% missing orthologues, indicating a good level of completeness for downstream analyses. Repeat analyses indicated that the lowland anoa genome contains 42.12% of repetitive regions. The genome assembly of the lowland anoa is expected to contribute to comparative genome analyses among bovid species. [Abstract copyright: © The Author(s) 2022. Published by Oxford University Press on behalf of Genetics Society of America.