Current rectification by asymmetric molecules: An ab initio study

We study current rectification effect in an asymmetric molecule HOOC-C$_6$H$_4$-(CH$_2$)$_n$ sandwiched between two Aluminum electrodes using an {\sl ab initio} nonequilibrium Green function method. The conductance of the system decreases exponentially with the increasing number $n$ of CH$_2$. The phenomenon of current rectification is observed such that a very small current appears at negative bias and a sharp negative differential resistance at a critical positive bias when $n\ge 2$. The rectification effect arises from the asymmetric structure of the molecule and the molecule-electrode couplings. A significant rectification ratio of $\sim$38 can be achieved when $n=5$.Comment: to appear in J. Chem. Phy

A Supervised STDP-based Training Algorithm for Living Neural Networks

Neural networks have shown great potential in many applications like speech recognition, drug discovery, image classification, and object detection. Neural network models are inspired by biological neural networks, but they are optimized to perform machine learning tasks on digital computers. The proposed work explores the possibilities of using living neural networks in vitro as basic computational elements for machine learning applications. A new supervised STDP-based learning algorithm is proposed in this work, which considers neuron engineering constrains. A 74.7% accuracy is achieved on the MNIST benchmark for handwritten digit recognition.Comment: 5 pages, 3 figures, Accepted by ICASSP 201

Diterpene Synthases and Their Responsible Cyclic Natural Products

This review provides an overview of diterpene synthases which were initially identified via genetic and/or biochemical means, traversing all organisms researched to date

Systematic investigation of the rotational bands in nuclei with Z≈100Z \approx 100 using a particle-number conserving method based on a cranked shell model

The rotational bands in nuclei with $Z \approx 100$ are investigated systematically by using a cranked shell model (CSM) with the pairing correlations treated by a particle-number conserving (PNC) method, in which the blocking effects are taken into account exactly. By fitting the experimental single-particle spectra in these nuclei, a new set of Nilsson parameters ($\kappa$ and $\mu$) and deformation parameters ($\varepsilon_2$ and $\varepsilon_4$) are proposed. The experimental kinematic moments of inertia for the rotational bands in even-even, odd-$A$ and odd-odd nuclei, and the bandhead energies of the 1-quasiparticle bands in odd-$A$ nuclei, are reproduced quite well by the PNC-CSM calculations. By analyzing the $\omega$-dependence of the occupation probability of each cranked Nilsson orbital near the Fermi surface and the contributions of valence orbitals in each major shell to the angular momentum alignment, the upbending mechanism in this region is understood clearly.Comment: 21 pages, 24 figures, extended version of arXiv: 1101.3607 (Phys. Rev. C83, 011304R); added refs.; added Fig. 4 and discussions; Phys. Rev. C, in pres

Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6

Pressure can tune material's electronic properties and control its quantum state, making some systems present disconnected superconducting region as observed in iron chalcogenides and heavy fermion CeCu2Si2. For CaC6 superconductor (Tc of 11.5 K), applying pressure first Tc increases and then suppresses and the superconductivity of this compound is eventually disappeared at about 18 GPa. Here, we report a theoretical finding of the re-emergence of superconductivity in heavily compressed CaC6. The predicted phase III (space group Pmmn) with formation of carbon nanofoam is found to be stable at wide pressure range with a Tc up to 14.7 K at 78 GPa. Diamond-like carbon structure is adhered to the phase IV (Cmcm) for compressed CaC6 after 126 GPa, which has bad metallic behavior, indicating again departure from superconductivity. Re-emerged superconductivity in compressed CaC6 paves a new way to design new-type superconductor by inserting metal into nanoporous host lattice.Comment: 31 pages, 12 figures, and 4 table

Anti-obesity effect of an isoflavone fatty acid ester on obese mice induced by high fat diet and its potential mechanism

<p>Abstract</p> <p>Background</p> <p>The novel compound <b>1a </b>is one of the isoflavone fatty acid esters. In order to investigate the anti-obesity effect of compound <b>1a </b>and its potential mechanism of influence in adipocyte differentiation, Obese male C57BL/6J mice induced by high-fat diet (HFD) and rat preadipocytes (3T3-L1 cell) were used.</p> <p>Methods</p> <p>After 4-week HFD induction, the obese model was made successfully. After treatment with compound <b>1a</b>, mice plasma biochemistry parameters were analyzed. In addition, mice hepatic tissue slice was observed. In <it>in vitro </it>research, 3T3-L1 cell differentiation by Oil-Red-O staining and adipocyte apoptosis was detected by flow cytometry.</p> <p>Results</p> <p>The <it>in vivo </it>results implied that compound <b>1a </b>significantly decreased the body weight, white adipose tissue weight of obesity mice(p < 0.05), reduced leptin and TG in plasma(p < 0.05), elevated HDL-C in serum(p < 0.05). The <it>in vitro </it>results suggested that compound <b>1a </b>could significantly suppress the adipocyte viability and lipid accumulation in the differentiation of preadipocyte, and induce apoptosis in both preadipocytes and mature adipocytes(p < 0.05).</p> <p>Conclusion</p> <p>Compound <b>1a </b>regulates serum lipid profiles, decreases adipose tissue mass and body weight gain by inducing adipocyte apoptosis in high fat diet induced mice. Thus, it may be used to treat obese patients with hypercholesterolemia and hypertriglyceridemia.</p

Effects of relative orientation of the molecules on electron transport in molecular devices

Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer Au$_{7}$ and Ag$_{3}$ clusters sandwiched between the Al(100) electrodes are studied. In each device, two typical configurations with the clusters parallel and vertical to the electrodes are considered. It is found that the relative orientation affects the transport properties of these two devices completely differently. In the Al(100)-Au$_7$-Al(100) device, the conductance and the current of the parallel configuration are much larger than those in the vertical configuration, while in the Al(100)-Ag$_{3}$-Al(100) device, an opposite conclusion is obtained