A CASSCF Study of Various Rotamers of the Hexatriene Radical Cation

Results are presented from ab initio calculations on the ground and two low-lying excited states of the hexatriene radical cation in a variety of stable conformations of the electronic ground state of the molecule. We have performed Hartree-Fock geometry optimizations using the STO-3G and 6-31g basis sets and have performed vibrational analyses for all stable conformers in the 6-31G basis. In addition, we have performed geometry optimizations in both basis sets using CASSCF wave functions where the five π electrons are correlated. No new geometrical information is obtained at this level of treatment. Excitation energies to the two lowest-lying doublet π excited states for the six stable ground-state geometries were also calculated using CASSCF wave functions. These excitation energies are compared with previous experimental assignments of observed transitions in photolytically generated hexatriene radical cations

Youth throwing athletes do not show bilateral differences in medial elbow width or flexor tendon thickness

Background: Medial elbow laxity develops in throwing athletes due to valgus forces. Medial elbow instability in professional, collegiate, and high school athletes is well documented; however, the medial elbow of young throwing athletes has received less attention. This study investigated the medial elbow and common flexor tendon during applied elbow valgus stress of youth baseball players. Methods: The study included 15 participants. The medial elbow width and thickness of the common flexor tendon were measured on ultrasound images. Results: No significant side differences in medial elbow width or common flexor tendon were found at rest or under applied valgus stress. At rest, the medial elbow joint width was 3.34±0.94 mm on the dominant side and 3.42±0.86 mm on the non-dominant side. The dominant side increased to 3.83±1.02 mm with applied valgus stress, and the non-dominant side increased to 3.96±1.04 mm. The mean flexor tendon thickness was 3.89±0.63 mm on the dominant side and 4.02±0.70 mm on the non-dominant side. Conclusions: These findings differ from similar studies in older throwing athletes, likely because of the lack of accumulated stress on the medial elbow of youth throwing athletes. Maintaining elbow stability in young throwing athletes is a vital step to preventing injury later in their careers

Resonance Raman Investigation of the Radical Cation of 1,3,5-Hexatriene

The resonance Raman spectrum of the 1,3,5-hexatriene radical cation generated by v-irradiation in a Freon glass is reported. The spectrum is excited at 395 nm in resonance with the second absorption band. Identical spectra are obtained from ionized (E)- and (Z)-1,3,5-hexatriene. The presence of more than one rotamer has to be assumed to account for all the observed resonance Raman bands. The bands are assigned to a mixture of the two rotamers, calculated at lowest energy, the ttt an tct rotamers, on the basis of ab initio ROHF/6-31G calculated harmonic frequencies. The spectrum indicates that the ttt and tct rotamers are formed in a ratio in the range 0.4./0.6-0.6/0.4. Two possible mechanisms are proposed to explain the presence of these two rotamers

Use of the i2b2 research query tool to conduct a matched case–control clinical research study: advantages, disadvantages and methodological considerations

Background: A major aim of the i2b2 (informatics for integrating biology and the bedside) clinical data informatics framework aims to create an efficient structure within which patients can be identified for clinical and translational research projects. Our objective was to describe the respective roles of the i2b2 research query tool and the electronic medical record (EMR) in conducting a case-controlled clinical study at our institution. Methods: We analyzed the process of using i2b2 and the EMR together to generate a complete research database for a case–control study that sought to examine risk factors for kidney stones among gastrostomy tube (G-tube) fed children. Results: Our final case cohort consisted of 41/177 (23%) of potential cases initially identified by i2b2, who were matched with 80/486 (17%) of potential controls. Cases were 10 times more likely to be excluded for inaccurate coding regarding stones vs. inaccurate coding regarding G-tubes. A majority (67%) of cases were excluded due to not meeting clinical inclusion criteria, whereas a majority of control exclusions (72%) occurred due to inadequate clinical data necessary for study completion. Full dataset assembly required complementary information from i2b2 and the EMR. Conclusions: i2b2 was critical as a query analysis tool for patient identification in our case–control study. Patient identification via procedural coding appeared more accurate compared with diagnosis coding. Completion of our investigation required iterative interplay of i2b2 and the EMR to assemble the study cohort

Genome-wide analysis of lectin receptor-like kinases in Populus

Transcript level of C-type PtLecRLK gene in 24 different datasets from the Populus Gene Atlas Study. RNA-seq data were collected from the Populus Gene Atlas Study in Phytozome v11.0 ( http://phytozome.jgi.doe.gov/pz/portal.html ). The transcript level was expressed as FPKM. The sheet labeled as “whole_set” contains the original FPKM values from Gene Atlas. The data of four different tissues under standard condition are sorted in the data sheet labeled as “standard”. (XLSX 10 kb

“Not an Engineer Yet”: Manifestations of Liminal Engineering Identities

Background: Prior work has shown the importance of engineering identity formation for student success and persistence in engineering. While research has explored how engineering identity is formed, less attention has been given to liminal engineering identities&mdash;identities that exist between two commonly identified ones, such as the identity of being an engineering student and that of being an engineering professional&mdash;and the qualities of liminality that might impact this identity formation. Purpose/Hypothesis: This paper addresses the research question, &ldquo;How do engineering students talk about their liminal engineering identities?&rdquo; Design/Method: Through eleven focus groups held with engineering students at two U.S. universities, evidence of liminal engineering identities emerged. Focus group data was analyzed iteratively using an inductive analysis process due to the emergent nature of this study. Results: Our analysis found six categories for the reasons and justifications students gave for their liminal engineering identities: Mindsets and Related Personal Characteristics; Knowledge; Experience; Engineering Coursework and Degrees; the &ldquo;Real World&rdquo;; and Other People. We found that these categories sat on a continuum between an internal or self-driven sense of identity and an external or other-driven sense of identity. Conclusions: This work applies the concept of liminal identity to engineering education, emphasizing that engineering identity is more than an either/or prospect. It makes evident the intricate and intersecting ways in which students construct and justify their emerging engineering identities, and illuminates the reasons students give for refraining from fully adopting an engineering identity. &nbsp;</p

Teaching assistants, computers and classroom management: evidence from a randomised control trial

Many students still leave school without a good grasp of basic literacy, despite the negative implications for future educational and labour market outcomes. We evaluate a programme that involves changing how resources are used within classrooms to reinforce the teaching of literacy. Specifically, the programme involves training teaching assistants to deliver a tightly structured package of materials to groups of young children. Further, we compare the effectiveness of computer-aided instruction using available software with the paper equivalent. We implement the experiment in the context of a Randomised Control Trial in English schools. Both interventions have a short-term impact on children’s reading scores, although the effect is bigger for the paper intervention and more enduring in the subsequent year. This paper shows how teaching assistants can be used to better effect within schools, and at a low cost

High phenotypic and genotypic plasticity among strains of the mushroom-forming fungus Schizophyllum commune

Schizophyllum commune is a mushroom-forming fungus notable for its distinctive fruiting bodies with split gills. It is used as a model organism to study mushroom development, lignocellulose degradation and mating type loci. It is a hypervariable species with considerable genetic and phenotypic diversity between the strains. In this study, we systematically phenotyped 16 dikaryotic strains for aspects of mushroom development and 18 monokaryotic strains for lignocellulose degradation. There was considerable heterogeneity among the strains regarding these phenotypes. The majority of the strains developed mushrooms with varying morphologies, although some strains only grew vegetatively under the tested conditions. Growth on various carbon sources showed strain-specific profiles. The genomes of seven monokaryotic strains were sequenced and analyzed together with six previously published genome sequences. Moreover, the related species Schizophyllum fasciatum was sequenced. Although there was considerable genetic variation between the genome assemblies, the genes related to mushroom formation and lignocellulose degradation were well conserved. These sequenced genomes, in combination with the high phenotypic diversity, will provide a solid basis for functional genomics analyses of the strains of S. commune