303 research outputs found

    A new scheme to calculate isotope effects

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    We present a new scheme to calculate isotope effects. Only selected frequencies at the target level of theory are calculated. The frequencies are selected by an analysis of the Hessian from a lower level of theory. We obtain accurate isotope effects without calculating the full Hessian at the target level of theory. The calculated frequencies are very accurate. The scheme converges to the correct isotope effect

    A curated online resource for SOX10 and pigment cell molecular genetic pathways

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    We describe the creation of a specialized web-accessible database named the Pigment Cell Gene Resource, which contains information on the genetic pathways that regulate pigment cell development and function. This manually curated database is comprised of two sections, an annotated literature section and an interactive transcriptional network diagram. Initially, this database focuses on the transcription factor SOX10, which has essential roles in pigment cell development and function, but the database has been designed with the capacity to expand in the future, allowing inclusion of many more pigmentation genes

    Moiré patterns observed in bi layer graphene irradiated with high energetic protons

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    Customarily, it is likely that irradiated graphene yield indication of per- turbations induced by irradiation. High Resolution Transmission Electron Micros- copy (HRTEM) analysis has been performed on proton irradiated graphene. The analysis indicates the existence of Moiré patterns produced by the rotations induced by the irradiation in between planes. The rotations measured fluctuate between 3 and 5 degrees respectively. These rotations may influence the electronic properties of the material under investigation. In order to explain the observed rotations in between planes, theoretical analysis were performed under the scheme of extended Hückel tight-binding method. Average total energy of the system was careful ana- lyzed throughout the experiment composed of two graphene layers with two carbon vacancies and then the replaced carbons were intercalated in between the two lay- ers. The results obtained indicate that the system remain semi metallic. Moreover, the theoretical results yielded that the 3 degree rotation is favored, although the 5 degree rotation is not discarded. Furthermore, energy bands as well as total and projected DOS were performed in order to provide more information about the electronic changes induced by the rotations applied to the system
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