Quasiparticle energies for large molecules: a tight-binding GW approach

We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb interaction are expressed in a minimal basis of spherically averaged atomic orbitals. All necessary integrals are either precalculated or approximated without resorting to empirical data. The method is validated against first principles results for benzene and anthracene, where good agreement is found for levels close to the frontier orbitals. Further, the size dependence of the quasiparticle gap is studied for conformers of the polyacenes ($C_{4n+2}H_{2n+4}$) up to n = 30.Comment: 10 pages, 5 eps figures submitted to Phys. Rev.

Voltage controlled sub-THz detection with gated planar asymmetric nanochannels

[EN]This letter reports on room temperature sub-THz detection using self-switching diodes based on an AlGaN/GaN heterostructure on a Si substrate. By means of free-space measurements at 300 GHz, we demonstrate that the responsivity and noise equivalent power (NEP) of sub-THz detectors based on planar asymmetric nanochannels can be improved and voltage controlled by means of a top gate electrode. A simple quasi-static model based on the DC measurements of the current-voltage curves is able to predict the role of the gate bias in its performance. The best values of voltage responsivity and NEP are achieved when the gate bias approaches the threshold voltage, around 600 V/W and 50 pW/Hz1/2, respectively. A good agreement is found between modeled results and those obtained from RF measurements under probes at low frequency (900MHz) and in free-space at 300 GHz

Broadening and exploiting the genetic base of white lupin

White lupin is a European crop with a long history of domestication and high potential interest for high-protein food or feedstuff. This report aims to summarize the research steps that were undertaken to (i) verify the extent of genetic diversity exploited by modern breeding, (ii) identify elite bitter-seed landraces and sweet-seed germplasm aimed to broaden the genetic base for European breeding, (iii) assess the genetic variation for tolerance to key abiotic stresses in the germplasm of the novel genetic base, and (iv) verify the potential of genomic models based on genotyping-bysequencing (GBS) SNP data to select simultaneously and cost-efficiently for some complex traits. Molecular diversity patterns of 83 landraces from nine major historical cropping regions and 15 commercial varieties confirmed that modern plant breeding exploited only a modest part of the crop genetic variation. Germplasm evaluation experiments for adaptation to severe drought or calcareous soil revealed substantial genetic variation (Annicchiarico and Thami-Alami, 2012; Annicchiarico et al., 2018), which, along with other information, was exploited to identify four elite landraces and four elite, sweet-seed lines that acted as parents of a broadly-based population. Some 144 sweet-seed lines extracted from this population were evaluated for grain yield under severe drought in a managed environment of Italy and for adaptation to moderately calcareous soil in a spring-sown environment of the Netherlands and an autumn-sown environment of Greece. We report on the observed line variation for these traits, and on the construction of genomic selection models and their ability to predict the line adaptation to drought or lime soil based on cross validations. Genome-enabled models may be used also to select for tolerance to anthracnose and the sweet-seed trait

Differentiation stage of myeloma plasma cells: biological and clinical significance

[EN] The notion that plasma cells (PCs) are terminally differentiated has prevented intensive research in multiple myeloma (MM) about their phenotypic plasticity and differentiation. Here, we demonstrated in healthy individuals (n = 20) that the CD19 − CD81 expression axis identifies three bone marrow (BM)PC subsets with distinct age-prevalence, proliferation, replication-history, immunoglobulin-production, and phenotype, consistent with progressively increased differentiation from CD19+CD81+ into CD19 − CD81+ and CD19 − CD81 − BMPCs. Afterwards, we demonstrated in 225 newly diagnosed MM patients that, comparing to normal BMPC counterparts, 59% had fully differentiated (CD19 − CD81 −) clones, 38% intermediate-differentiated (CD19 − CD81+) and 3% less-differentiated (CD19+CD81+) clones. The latter patients had dismal outcome, and PC differentiation emerged as an independent prognostic marker for progression-free (HR: 1.7; P = 0.005) and overall survival (HR: 2.1; P = 0.006). Longitudinal comparison of diagnostic vs minimal-residual-disease samples (n = 40) unraveled that in 20% of patients, less-differentiated PCs subclones become enriched after therapy-induced pressure. We also revealed that CD81 expression is epigenetically regulated, that less-differentiated clonal PCs retain high expression of genes related to preceding B-cell stages (for example: PAX5), and show distinct mutation profile vs fully differentiated PC clones within individual patients. Together, we shed new light into PC plasticity and demonstrated that MM patients harbouring less-differentiated PCs have dismal survival, which might be related to higher chemoresistant potential plus different molecular and genomic profiles

Measuring Resilience in Adult Women Using the 10-Items Connor-Davidson Resilience Scale (CD-RISC). Role of Trauma Exposure and Anxiety Disorders

International audiencePURPOSE: Resilience is the ability of individuals to adapt positively in the face of trauma. Little is known, however, about lifetime factors affecting resilience. METHODS: We assessed the effects of psychiatric disorder and lifetime trauma history on the resilience self-evaluation using the Connor-Davidson Resilience Scale (CD-RISC-10) in a high-risk-women sample. Two hundred and thirty eight community-dwelling women, including 122 participants in a study of breast cancer survivors and 116 participants without previous history of cancer completed the CD-RISC-10. Lifetime psychiatric symptoms were assessed retrospectively using two standardized psychiatric examinations (Mini International Neuropsychiatric Interview and Watson's Post-Traumatic Stress Disorder Inventory). RESULTS: Multivariate logistic regression adjusted for age, education, trauma history, cancer, current psychiatric diagnoses, and psychoactive treatment indicated a negative association between current psychiatric disorder and high resilience compared to low resilience level (OR = 0.44, 95% CI [0.21-0.93]). This was related to anxiety and not mood disorder. A positive and independent association with a trauma history was also observed (OR = 3.18, 95% CI [1.44-7.01]). CONCLUSION: Self-evaluation of resilience is influenced by both current anxiety disorder and trauma history. The independent positive association between resilience and trauma exposure may indicate a "vaccination" effect. This finding need to be taken into account in future studies evaluating resilience in general or clinical populations

Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate

Abstract: The high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate,C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitionsand their associated vibronic series observed in the photoabsorption spectrum, have beenassigned in accordance with new ab initio calculations of the vertical excitation energiesand oscillator strengths. Also, the photoabsorption cross sections have been used tocalculate the photolysis lifetime of this ester in the upper stratosphere(20−50 km). Calculationshave also been carried out to determine the ionisation energies and fine structure of thelowest ionic state of ethyl acetate and are compared with a newly recorded photoelectronspectrum (from 9.5 to 16.7 eV). Vibrational structure is observed in the firstphotoelectron band of this molecule for the first time