Transient X-ray spectroscopies have become ubiquitous in studying photoexcited dynamics solar energy materials due to their sensitivity carrier occupations and local chemical or structural dynamics. The interpretation of solid-state dynamics, however, is complicated by the core–hole perturbation resulting many-body Here, an ab initio, Bethe–Salpeter equation (BSE) approach developed that can in...

Context Fewer than 10 plant species from Australia were known to hyperaccumulate metal(loid)s, despite metal-rich soils being widespread in Australia. By measuring herbarium specimens with non-destructive portable X-ray fluorescence spectroscopy (XRF) instrumentation their metal(loid)s concentrations can be determined, providing information that could used probe the evolution, biogeography, eco...

A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.

Using a popular setup, in solving a linear programming problem one looks for a tableau of the problem which has no negative elements in the last column and no positive elements in the last row. We study a matrix whose (i, j)–th entry counts the tableaux for such a problem (here taken to be totally nondegenerate) which have i negative elements in the last column and j positive elements in the la...

The semi-empirical MINDO/3-FORCES method was applied by M. Shanshal et al. [1 – 3]. In this method the molecular energy, obtained with the MINDO/3 method suggested by Dewar et al. [4] was completely minimized with the Murtagh-Sargent minimization technique [5]. The derivative of the energy was calculated analytically with Pulay’s Force method [6]. The MINDO/3-FORCES method was used to reproduce...

General approach to the synthesis of prochiral precursors of chiral atropisomeric biaryls based on several complementary methods has been developed. Biaryls were obtained in good to excellent yields depending on their structure and selected method of synthesis. Furthermore, we demonstrate a possibility of utilisation of the obtained compounds possessing 2 or 3 ortho substituents around the aryl...

and Applied Analysis 3 3.3. The Time Complexity of Generation Algorithm Based on Permutation. Computational complexity is divided into two kinds: one is time complexity, and the other is space complexity. The analysis of space complexity is similar to that of time complexity, and the analysis of space complexity is more simple [12]; in this paper, the two algorithms’ space complexities are the ...

Most reported examples of transition metal-mediated pericyclic reactions have been shown to proceed by nonpericyclic mechanisms. However, the conversion of Fe(CO)(4)-cyclobutenes to Fe(CO)(3)-butadienes and CO is thought to proceed through a mechanism involving an electrocyclic ring-opening step. We have examined this and possible alternative mechanisms for the parent Fe(CO)(4)-cyclobutene comp...