We present here a detailed time-dependent density-functional theory investigation aimed at systematically dissecting the electronic spectra of two thiolate and phosphine protected undecagold nanoclusters. Calculations performed on the experimental structures of Au11(PPh3)7Cl3 and Au11(PPh3)7(SPyr)3 show that ligands have negligible contributions in the visible region. Metal → ligand charge tran...

We observationally examine cosmological models based on primordial power spectra with quantized wavevectors. Introducing a linearly spectrum $k_0=3.225\times10^{-4}\mathrm{Mpc}^{-1}$ and spacing $\Delta k = 2.257 \times 10^{-4} \mathrm{Mpc}^{-1}$ provides better fit to the Planck 2018 observations than concordance baseline, \chi^2 -8.55$. Extending results of Lasenby et al [1], we show that req...

Setting up a system for first order results is straightforward. One can easily identify the major constituents in simple samples and obtain approximate concentrations. This is sufficient for some applications. However, second order effects are quite important for many applications. To obtain high accuracy, identify constituents with low concentrations, or operate on a wide variety of samples, s...

The prototropic exchange equilibria of two drugs, nizatidine (I) and ranitidine(II), and also of structurally related the N,N'-dimethyl-2-nitro-1,1-ethenediamine molecule (III) were investigated. From the changes in electronic spectra in media of various acidity several protonation constants were determined. For pK values were -0.82, 1.95, and 6.67; for ranitidine pK values were 1.95 and 8.13; ...