Combined first-principles calculation and neural-network correction approach for heat of formation

A promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.published_or_final_versio

Oscillatory thermopower of carbon chains: First-principles calculations

We investigate the thermoelectric transport through carbon chains connected by two Al leads. Using a Landauer-Buttiker-like formula, we calculate the thermopower and thermoconductance of Al-Cn-Al from first principles. We find that the charge transfer plays an important role in the thermoelectric transport. Because of the charge transfer, the thermopower changes sign for even-odd number of carbon atoms. The thermopower and electric conductance as a function of the gate voltage also exhibit oscillatory behaviors with a phase difference of pi/2.published_or_final_versio

Pulmonary vasoconstrictor action of KCNQ potassium channel blockers

KCNQ channels have been widely studied in the nervous system, heart and inner ear, where they have important physiological functions. Recent reports indicate that KCNQ channels may also be expressed in portal vein where they are suggested to influence spontaneous contractile activity. The biophysical properties of K+ currents mediated by KCNQ channels resemble a current underlying the resting K+ conductance and resting potential of pulmonary artery smooth muscle cells. We therefore investigated a possible role of KCNQ channels in regulating the function of pulmonary arteries by determining the ability of the selective KCNQ channel blockers, linopirdine and XE991, to promote pulmonary vasoconstriction. Linopirdine and XE991 both contracted rat and mouse pulmonary arteries but had little effect on mesenteric arteries. In each case the maximum contraction was almost as large as the response to 50 mM K+. Linopirdine had an EC50 of around 1 μM and XE991 was almost 10-fold more potent. Neither removal of the endothelium nor exposure to phentolamine or α,β-methylene ATP, to block α1-adrenoceptors or P2X receptors, respectively, affected the contraction. Contraction was abolished in Ca2+-free solution and in the presence of 1 μM nifedipine or 10 μM levcromakalim

Microcystin-leucine arginine causes cytotoxic effects in sertoli cells resulting in reproductive dysfunction in male mice

2016-2017 > Academic research: refereed > Publication in refereed journal201804_a bcmaVersion of RecordPublishe

Local well-posedness for the nonlinear Schr\"odinger equation in the intersection of modulation spaces Mp,qs(Rd)∩M∞,1(Rd)M_{p, q}^s(\mathbb{R}^d) \cap M_{\infty, 1}(\mathbb{R}^d)

We introduce a Littlewood-Paley characterization of modulation spaces and use it to give an alternative proof of the algebra property, somehow implicitly contained in Sugimoto (2011), of the intersection $M^s_{p,q}(\mathbb{R}^d) \cap M_{\infty, 1}(\mathbb{R}^d)$ for $d \in \mathbb{N}$, $p, q \in [1, \infty]$ and $s \geq 0$. We employ this algebra property to show the local well-posedness of the Cauchy problem for the cubic nonlinear Schr\"odinger equation in the above intersection. This improves Theorem 1.1 by B\'enyi and Okoudjou (2009), where only the case $q = 1$ is considered, and closes a gap in the literature. If $q > 1$ and $s > d \left(1 - \frac{1}{q}\right)$ or if $q = 1$ and $s \geq 0$ then $M^s_{p,q}(\mathbb{R}^d) \hookrightarrow M_{\infty, 1}(\mathbb{R}^d)$ and the above intersection is superfluous. For this case we also reobtain a H\"older-type inequality for modulation spaces.Comment: 14 page

Synthesis and crystal structure of a trihydrate of dinuclear benzimidazole-2-pyridinecarboxylate- cadmium(II)

A new compound, [Cd2(C7H6N2)3(C6H4O2N)4]·3H2O (1), has been prepared under mild hydrothermal conditions and structurally characterized by single crystal X-ray diffraction. The two cadmium(II) ions are bridged by a carboxyl group from one 2-pyridinecarboxylate ligand. The thermal gravimetry (TG) data indicate three steps of decomposition, and the final thermal decomposition product is CdO

Self-Organized Ni Nanocrystal Embedded in BaTiO3 Epitaxial Film

Ni nanocrystals (NCs) were embedded in BaTiO3 epitaxial films using the laser molecular beam epitaxy. The processes involving the self-organization of Ni NCs and the epitaxial growth of BaTiO3 were discussed. With the in situ monitoring of reflection high-energy electron diffraction, the nanocomposite films were engineered controllably by the fine alternation of the self-organization of Ni NCs and the epitaxial growth of BaTiO3. The transmission electron microscopy and the X-ray diffraction characterization confirmed that the composite film consists of the Ni NCs layers alternating with the (001)/(100)-oriented epitaxial BaTiO3 separation layers

Managing The Combination Of Nonalcoholic Fatty Liver Disease And Metabolic Syndrome With Chinese Herbal Extracts In High-fat-diet Fed Rats

Nonalcoholic fatty liver disease (NAFLD) is the hepatic manifestation of metabolic syndrome (MetS). The aim of the study was to evaluate the effects of Chinese herbal extracts from Salvia miltiorrhiza and Gardenia jasminoides (SGE) on the combination of NAFLD and MetS induced by a high-fat diet (HFD) in rats. After 6 weeks of HFD feeding, rats ( each group) were treated with saline, rosiglitazone (RSG), and SGE for 4 weeks. HFD rats were obese, hyperinsulinemic, hyperlipidemic and increased hepatic enzymes with the histological images of NAFLD. Treatment with SGE significantly reduced serum triglycerides (TG), nonesterified fatty acids and enhanced insulin sensitivity, and ameliorated the elevated serum hepatic enzymes compared with HFD-saline group. SGE treatment also attenuated hepatic TG by 18.5% (). Histological stains showed SGE decreased lipids droplets in hepatocytes () and normalized macrovesicular steatosis in HFD rats. Significant reduction of TNF-a and IL6 in adipose tissue was detected in SGE treated rats. The anti-inflammatory action may be, at least in part, the mechanism of SGE on MetS associated with NAFLD. This study discovered that SGE is capable of managing metabolic and histological abnormalities of NAFLD and MetS. SGE may be an optimal treatment for the combination of NAFLD and MetS