Charge Delocalization in Self-Assembled Mixed-Valence Aromatic Cation Radicals

The spontaneous assembly of aromatic cation radicals (D+•) with their neutral counterpart (D) affords dimer cation radicals (D2+•). The intermolecular dimeric cation radicals are readily characterized by the appearance of an intervalence charge-resonance transition in the NIR region of their electronic spectra and by ESR spectroscopy. The X-ray crystal structure analysis and DFT calculations of a representative dimer cation radical (i.e., the octamethylbiphenylene dimer cation radical) have established that a hole (or single positive charge) is completely delocalized over both aromatic moieties. The energetics and the geometrical considerations for the formation of dimer cation radicals is deliberated with the aid of a series of cyclophane-like bichromophoric donors with drastically varied interplanar angles between the cofacially arranged aryl moieties. X-ray crystallography of a number of mixed-valence cation radicals derived from monochromophoric benzenoid donors established that they generally assemble in 1D stacks in the solid state. However, the use of polychromophoric intervalence cation radicals, where a single charge is effectively delocalized among all of the chromophores, can lead to higher-order assemblies with potential applications in long-range charge transport. As a proof of concept, we show that a single charge in the cation radical of a triptycene derivative is evenly distributed on all three benzenoid rings and this triptycene cation radical forms a 2D electronically coupled assembly, as established by X-ray crystallography

On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble

We present a rigorous derivation for off-lattice implementations of the so-called "random-walk" algorithm recently introduced by Wang and Landau [PRL 86, 2050 (2001)]. Originally developed for discrete systems, the algorithm samples configurations according to their inverse density of states using Monte-Carlo moves; the estimate for the density of states is refined at each simulation step and is ultimately used to calculate thermodynamic properties. We present an implementation for atomic systems based on a rigorous separation of kinetic and configurational contributions to the density of states. By constructing a "uniform" ensemble for configurational degrees of freedom--in which all potential energies, volumes, and numbers of particles are equally probable--we establish a framework for the correct implementation of simulation acceptance criteria and calculation of thermodynamic averages in the continuum case. To demonstrate the generality of our approach, we perform sample calculations for the Lennard-Jones fluid using two implementation variants and in both cases find good agreement with established literature values for the vapor-liquid coexistence locus.Comment: 21 pages, 4 figure

Although drought intensity increases aflatoxin contamination, drought tolerance does not lead to less aflatoxin contamination

Drought stress is known to increase aflatoxin contamination in groundnut and establishing a possible relationship between drought tolerance and resistance to aflatoxin contamination could contribute to a more efficient selection of aflatoxin-resistant genotypes. In recent work, the reference collection of groundnut had been assessed across seasons varying for drought intensity, i.e. two moderate temperature (rainy season) and two high temperature (dry season) experiments under well-watered (WW) and water stress (WS) conditions (Hamidou et al., 2012 and Hamidou et al., 2013). Here aflatoxin concentration (AC) in seeds is measured in these trials, first for possibly identifying germplasm with low aflatoxin concentrations and second for investigating possible relationships between aflatoxin concentration and drought tolerance. Drought stress intensity increased aflatoxin concentration in seeds and higher aflatoxin contamination was observed under combined drought and high temperature conditions than under drought alone. No germplasm with lower AC than resistant check (55-437) were found. Aflatoxin contamination showed very high GxE interactions, which suggest that selection for resistance to aflatoxin contamination must be specific to environment. Across trials, using means for each environment, there was a clear positive relationship between the aflatoxin concentration and the grain yield reduction due to drought, indicating that a higher drought severity led to higher aflatoxin concentration. However, within trial, the same relationships applied to individual genotypes, or to cohorts of tolerant/sensitive genotypes, were not significant. The major conclusion of this work is that while drought intensity did increase the level of aflatoxin contamination, as expected and previously reported, there seemed to be no direct relationship between tolerance to drought and aflatoxin concentration, suggesting that the mechanisms of drought tolerance and aflatoxin contamination are likely not common

Кінетика сумісного виділення цинку і нікелю з розбавлених електролітів

Досліджені закономірності виділення цінку, нікелю і цинк-нікелевого сплаву з розведених електролітів, що містять в якості лігандів амінокислоту та аміак. Найкращі технологічні параметри та якість покрить отримані при спільному вмісті у розчині обох лігандів. Запропонований електроліт характеризується високою стабільністю, є технологічним та екологічно безпечним.The mechanisms of zinc, nickel and zinc-nickel alloy deposition from diluted electrolytes, containing amino acid or ammonia as a ligand, were investigated. The very technological characteristics and coatings quality were obtained if the electrolyte contained both of the ligands. The suggested electrolyte is characterized by high stability, processibility and it is ecologically safe

Stalking influenza by vaccination with pre-fusion headless HA mini-stem.

Inaccuracies in prediction of circulating viral strain genotypes and the possibility of novel reassortants causing a pandemic outbreak necessitate the development of an anti-influenza vaccine with increased breadth of protection and potential for rapid production and deployment. The hemagglutinin (HA) stem is a promising target for universal influenza vaccine as stem-specific antibodies have the potential to be broadly cross-reactive towards different HA subtypes. Here, we report the design of a bacterially expressed polypeptide that mimics a H5 HA stem by protein minimization to focus the antibody response towards the HA stem. The HA mini-stem folds as a trimer mimicking the HA prefusion conformation. It is resistant to thermal/chemical stress, and it binds to conformation-specific, HA stem-directed broadly neutralizing antibodies with high affinity. Mice vaccinated with the group 1 HA mini-stems are protected from morbidity and mortality against lethal challenge by both group 1 (H5 and H1) and group 2 (H3) influenza viruses, the first report of cross-group protection. Passive transfer of immune serum demonstrates the protection is mediated by stem-specific antibodies. Furthermore, antibodies indudced by these HA stems have broad HA reactivity, yet they do not have antibody-dependent enhancement activity

Cochrane rehabilitation: 2020 Annual report

during its fourth year of existence, cochrane rehabilitation went on to promote evidence-informed health decision-making in rehabilitation. in 2020, the outbreak of the coVid-19 pandemic has made it necessary to alter priorities. in these challenging times, cochrane rehabilitation has firstly changed its internal organisation and established a new relevant project in line with pandemic needs: the REH-COVER (Rehabilitation – coVid-19 evidence-based response) action. the aim was to focus on the timely collection, review and dissemination of summarised and synthesised evidence relating to COVID-19 and rehabilitation. Cochrane Rehabilitation REH-COVER action has included in 2020 five main initiatives: 1) rapid living systematic reviews on rehabilitation and coVid-19; 2) interactive living evidence map on rehabilitation and coVid-19; 3) definition of the research topics on “rehabilitation and COVID-19” in collaboration with the World Health Organization (WHO) rehabilitation programme; 4) Cochrane Library special collection on Coronavirus (COVID-19) rehabilitation; and 5) collaboration with COVID-END for the topics “rehabilitation” and “disability.” Furthermore, we are still carrying on five different special projects: Be4rehab; RCTRACK; definition of rehabilitation for research purposes; ebook project; and a prioritization exercise for Cochrane Reviews production. The Review Working Area continued to identify and “tag” the rehabilitation-relevant reviews published in the cochrane library; the publication Working area went on to publish Cochrane Corners, working more closely with the Cochrane Review Groups (CRGs) and Cochrane Networks, particularly with Cochrane Musculoskeletal, oral, skin and sensory Network; the Education Working area, the most damaged in 2020, tried to continue performing educational activities such as workshops in different online meetings; the Methodology Working area organized the third and fourth cochrane Rehabilitation Methodological (CRM) meetings respectively in Milan and Orlando; the Communication Working Area spread rehabilitation evidences through different channels and translated the contents in different languages

Growth and yield response of chickpea (Cicer arietinum L.) to frequency of irrigation under Philippine condition

Growing chickpea in the Philippines is a new venture although is consumed by Filipinos, the demand is met only through import. The study was conducted to determine the growth and response of chickpea to frequency of irrigation that would ensure higher yield under Philippine condition. Results revealed that the effect and the interactive effect of varieties and irrigation were significantly different on the character and yield traits of chickpea for individual plant yield. Moreover, the different frequency of irrigation has significantly influenced the number days from planting to 50% flowering, days from planting to harvesting, pods/plant, filled pods, weight of 100 seeds and yield/ha Among the different varieties and irrigation treatments, ICCV 2 with irrigation of every 15 days produced the highest yield of3,573.55 kg/h

Exploiting Genetic Diversity for Adaptation and Mitigation of Climate Change: A Case of Finger Millet in East Africa

Eighty one finger millet germplasm accessions from East Africa were evaluated in eight environments in Kenya, Tanzania and Uganda for adaptation and grain yield stability, genotype and genotype x environment (GGE) models. Lanet 2012 long rains, Serere 2012 long rains and Miwaleni 2012 long rains were found to be the most discriminating environments for the low temperature, sub-humid mid-altitude and dry lowland areas, respectively. Seven genotypes were identifi ed for yield stability across the eight environments, whereas nine genotypes had specifi c adaptation. Fourteen genotypes attained the highest grain yield and had varied maturity, plant heights and grain colour. This will provide farmers the opportunity to select genotypes appropriate to their target agroecologies with desired traits. The East African fi nger millet germplasm has high potential as a source of climate smart, high yielding genotypes for direct production and/or breeding

Genetic analysis of resistance to late leaf spot in interspecific groundnuts

Late leaf spot (LLS), caused by Phaeoisariopsis personata, is an important foliar fungal disease of groundnut (Arachis hypogaea L.), which causes significant economic losses globally to the crop. Inheritance of resistance to LLS disease was studied in three crosses and their reciprocals involving two resistant interspecific derivatives and a susceptible cultivar to refine strategy for LLS resistance breeding. The traits associated with LLS resistance, measured both in the field and under controlled conditions were studied following generation mean analysis. Results suggested that resistance to LLS is controlled by a combination of both, nuclear and maternal gene effects. Among nuclear gene effects, additive effect controlled majority of the variation. In JL 24 × ICG 11337 cross and its reciprocal only additive effects were important, while in JL 24 × ICG 13919 cross and its reciprocal, both additive and dominance effects contributed to the variation. Among digenic epistatic effects, additive × dominance interactions were significant. Additive–maternal effects were significant in both the crosses, while dominance–maternal effects also contributed to the variation in the crosses between the parents, JL 24 and ICG 13919. Due to significant contribution of additive effects of both nuclear and maternal inheritance to resistance to LLS, the parent, ICG 11337 would be a good donor in breeding programs. It would be worthwhile to use the resistance donor as female parent to tap maternal effects of resistance to LLS. Disease score is the best selection criterion in the field for use in breeding programs because of its high heritability and ease in measurement