Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

Quantitative characterization of low-lying excited electronic states in materials is critical for the development of solar energy conversion materials. The many-body Green's function method known as the GW approximation (GWA) directly probes states corresponding to photoemission and inverse photoemission experiments, thereby determining the associated band structure. Several versions of the GW approximation with different levels of self-consistency exist in the field. While the GWA based on density functional theory (DFT) works well for conventional semiconductors, less is known about its reliability for strongly correlated semiconducting materials. Here we present a systematic study of the GWA using hematite (α-Fe(2)O(3)) as the benchmark material. We analyze its performance in terms of the calculated photoemission/inverse photoemission band gaps, densities of states, and dielectric functions. Overall, a non-self-consistent G(0)W(0) using input from DFT+U theory produces physical observables in best agreement with experiments.     

The kinetics of CO pathway in methanol oxidation at Pt electrodes, a quantitative study by ATR-FTIR spectroscopy

Methanol (MeOH) oxidation reaction (MOR) at Pt electrodes under potentiostatic conditions has been investigated by electrochemical in situ FTIR spectroscopy (FTIRS) in attenuated-total-reflection configuration under controlled flow conditions in 0.1 M HClO(4) with 2 M MeOH, where the mass transport effects are largely eliminated using a flow cell. Our results reveal that (i) at constant potentials, the methanol dehydrogenation rate decreases while the CO(ad) oxidation rate increases with the accumulation of CO(ad) until the maximum CO(ad) coverage (ca. 0.5 ML i.e., the steady state) is reached; (ii) at fixed CO(ad) coverage, the rates for MeOH decomposition to CO(ad) and CO(ad) oxidation increases with potential from 0.3 to 0.7 V (vs. RHE), with Tafel slopes for MeOH dehydrogenation of ca. 440 ± 30 mV/dec, which is independent of CO(ad) coverage; (iii) the current efficiency of the CO pathway in MOR at 0.6 and 0.7 V is below 20% and it decreases toward higher potentials. The mechanisms as well as the potential induced change in the kinetics of different pathways involved in MOR are briefly discussed.     

Computer simulation to investigate the FRET application in DNA hybridization systems

Molecular dynamics (MD) and quantum mechanics (QM) were used to investigate fluorescence resonance energy transfer (FRET) between coumarin and ethidium in two Mergny's DNA hybridization systems. By combining the transition dipoles calculated by the quantum semi-empirical method and the conformations of the FRET probes collected by MD, FRET efficiencies were derived from the F?rster equation at five temperatures from 273 K to 313 K. The plotted efficiencies were compared with Mergny's experiments, and showed good agreement. The simulated orientation factor and isotropically averaged orientation factor were compared, and the results demonstrated that the assumption of isotropic orientations is invalid when FRET probes are close to each other. The first order kinetic assumptions were also used to calculate the transfer efficiencies, and the results show that this D-A FRET process approximates the first order kinetic reactions.     

Composition and antimicrobial activities of the leaf essential oil of Machilus kusanoi from Taiwan

The hydrodistillated leaf essential oil of Machilus kusanoi was analyzed to determine its composition and yield. Twenty-three compounds were identified, the main components being beta-caryophyllene (23.3%), beta-eudesmol (17.1%), alpha-terpineol (16.0%), n-dodecanal (14.2%), and n-decanal (10.4%). Sesquiterpene hydrocarbons (28.1%) and non-terpenoids (25.0%) were the predominant groups of compounds. The leaf oil exhibited excellent antimicrobial and anti-wood-decay fungal activities.     

Tetraaquabis[5‐(3‐pyridyl‐κN)pyrimidine]zinc(II) bis(trifluoromethanesulfonate): a novel cationic complex and three‐dimensional hydrogen‐bonded network

The title compound, [Zn(C₉H₇N₃)₂(H₂O)₄](CF₃O₃S)₂, contains an octahedral [ZnL₂(H₂O)₄]²⁺ cationic complex with trans geometry (Zn site symmetry ), and each 5‐(3‐pyridyl)pyrimidine (L) ligand is coordinated in a monodentate fashion through the pyridine N atom. In the extended structure, these complexes, with both hydrogen‐bond acceptor (pyrimidine) and donor (H₂O) functions, are linked to each other by intermolecular water–pyrimidine O—H...N hydrogen‐bonding interactions, resulting in a double chain along the crystallographic a axis. The trifluoromethanesulfonate anions are integrated into the chains via O—H...O hydrogen bonds between the coordinated water and sulfonate O atoms. These double chains are associated into a novel three‐dimensional network through interchain water–pyrimidine O—H...N hydrogen bonds. The asymmetric ligand plays an important role in constructing this unusual supramolecular structure.     

Aerodynamics of indirect thrust measurement by the impulse method

The aerodynamic aspects of indirect thrust measurement by the impulse method have been studied both experimentally and numerically. The underlying basic aerodynamic principle is outlined, the phenomena in subsonic, supersonic and arc-heated jets are explored, and factors affecting the accuracy of the method are studied and discussed. Results show that the impulse method is reliable for indirect thrust measurement if certain basic requirements are met, and a simple guideline for its proper application is given.     

EXISTENCE OF POSITIVE PERIODIC SOLUTIONS TO A DISCRETE TIME NON-AUTONOMOUS COMPETING SYSTEM WITH FEEDBACK CONTROLS

In this paper,a class of discrete time non-autonomous competing system with feedback controls is considered. With the help of differential equations with piecewise constant arguments,we first propose a discrete model of a continuous non-autonomous competing system with feedback controls. Then,using the coincidence degree and the related continuation theorem as well as some priori estimations,a suficient condition for the existence of positive solutions to difference equations is obtained.     

延误休假且修理延迟的可修系统的更换策略

研究了修理工多重延误休假且修理延迟的可修系统,假设系统故障后均不能"修复如新",系统在准备休假期间故障的概率为q,系统延迟修理的概率为1-P,以系统故障次数为更换策略,运用更新过程和几何过程理论,得出系统长期运行单位时间内平均停机时间的表达式,并通过数值例子验证了存在最优策略,使得平均停机时间最短.     

Geometric realization of Adams maps

Let G/P be a homogenous space with G a compact connected Lie group and P a connected subgroup of G of equal rank. As the rational cohomology ring of G/P is concentrated in even dimensions, for an integer k we can define the Adams map of type k to be l _k : H*(G/P, ℚ) → H*(G/P, ℚ), l _k (u) = k ⁱ u, u ∈ H ²ⁱ (G/P, ℚ). We show that if k is prime to the order of the Weyl group of G, then l _k can be induced by a self map of G/P. We also obtain results which imply the condition that k is prime to the order of the Weyl group of G is necessary.     

Dyadic Bivariate Wavelet Multipliers in L^2（R@2）

The single 2 dilation wavelet multipliers in one-dimensional case and single A-dilation (where A is any expansive matrix with integer entries and |detA| = 2) wavelet multipliers in twodimensional case were completely characterized by Wutam Consortium (1998) and Li Z., et al. (2010). But there exist no results on multivariate wavelet multipliers corresponding to integer expansive dilation matrix with the absolute value of determinant not 2 in L ²(ℝ²). In this paper, we choose $2I_2 = \left( {{*{20}c} 2 & 0 \\ 0 & 2 \\ } \right)$2I_2 = \left( {\begin{array}{*{20}c} 2 & 0 \\ 0 & 2 \\ \end{array} } \right) as the dilation matrix and consider the 2I ₂-dilation multivariate wavelet Φ = {ψ ₁, ψ ₂, ψ ₃}(which is called a dyadic bivariate wavelet) multipliers. Here we call a measurable function family f = {f ₁, f ₂, f ₃} a dyadic bivariate wavelet multiplier if Y₁ = { F ^{- 1} ( f₁ [^(y₁ )] ),F ^{- 1} ( f₂ [^(y₂ )] ),F ^{- 1} ( f₃ [^(y₃ )] ) }\Psi _1 = \left\{ {\mathcal{F}^{ - 1} \left( {f_1 \widehat{\psi _1 }} \right),\mathcal{F}^{ - 1} \left( {f_2 \widehat{\psi _2 }} \right),\mathcal{F}^{ - 1} \left( {f_3 \widehat{\psi _3 }} \right)} \right\} is a dyadic bivariate wavelet for any dyadic bivariate wavelet Φ = {ψ ₁, ψ ₂, ψ ₃}, where [^(f)]\hat f and F ⁻¹ denote the Fourier transform and the inverse transform of function f respectively. We study dyadic bivariate wavelet multipliers, and give some conditions for dyadic bivariate wavelet multipliers. We also give concrete forms of linear phases of dyadic MRA bivariate wavelets.