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9 papers found.
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Electronic Properties of Armchair Black Phosphorene Nanoribbons Edge-Modified by Transition Elements V, Cr, and Mn

The structural, electrical, and magnetic properties of armchair black phosphorene nanoribbons (APNRs) edge-functionalized by transitional metal (TM) elements V, Cr, and Mn were studied by the density functional theory combined with the non-equilibrium Green’s function. Spin-polarized edge states introduce great varieties to the electronic structures of TM-APNRs. For APNRs with Mn...

Electronic Structure and I-V Characteristics of InSe Nanoribbons

We have studied the electronic structure and the current-voltage (I-V) characteristics of one-dimensional InSe nanoribbons using the density functional theory combined with the nonequilibrium Green’s function method. Nanoribbons having bare or H-passivated edges of types zigzag (Z), Klein (K), and armchair (A) are taken into account. Edge states are found to play an important...

Recent Advances on Building Information Modeling

prototype has been developed using distinct existing electronic solutions and an IFC server and was tested in a pilot case study, which supported further discussions of the results of the research. Yu-Shen ... Liu Heng Li Haijiang Li Pieter Pauwels Jakob Beetz Journal of Engineering The Scientiifc World Journal Hindawi Publishing Corporation ht p:/ www.hindawi.com Journal of Sensors Machinery Hindawi

3DMolNavi: A web-based retrieval and navigation tool for flexible molecular shape comparison

Background Many molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison treat them as rigid shapes, which may lead to incorrect measure of the shape similarity of flexible molecules. Currently, there still is a limited effort in retrieval and navigation for flexible molecular...

IDSS: deformation invariant signatures for molecular shape comparison

Background Many molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC) treat them as rigid bodies, which may lead to incorrect measure of the shape similarity of flexible molecules. Results To address the issue we introduce a new shape descriptor, called Inner Distance...

Three dimensional shape comparison of flexible proteins using the local-diameter descriptor

Background Techniques for inferring the functions of the protein by comparing their shape similarity have been receiving a lot of attention. Proteins are functional units and their shape flexibility occupies an essential role in various biological processes. Several shape descriptors have demonstrated the capability of protein shape comparison by treating them as rigid bodies...

Using least median of squares for structural superposition of flexible proteins

Background The conventional superposition methods use an ordinary least squares (LS) fit for structural comparison of two different conformations of the same protein. The main problem of the LS fit that it is sensitive to outliers, i.e. large displacements of the original structures superimposed. Results To overcome this problem, we present a new algorithm to overlap two protein...

Using diffusion distances for flexible molecular shape comparison

Background Many molecules are flexible and undergo significant shape deformation as part of their function, and yet most existing molecular shape comparison (MSC) methods treat them as rigid bodies, which may lead to incorrect shape recognition. Results In this paper, we present a new shape descriptor, named Diffusion Distance Shape Descriptor (DDSD), for comparing 3D shapes of...

A Randomised Placebo-Controlled Trial of a Traditional Chinese Herbal Formula in the Treatment of Primary Dysmenorrhoea

Background Most traditional Chinese herbal formulas consist of at least four herbs. Four-Agents-Decoction (Si Wu Tang) is a documented eight hundred year old formula containing four herbs and has been widely used to relieve menstrual discomfort in Taiwan. However, no specific effect had been systematically evaluated. We applied Western methodology to assess its effectiveness and...