In this paper we explore the use of the novel relativistic intermediate Hamiltonian Fock-space coupled-cluster method in the calculation of the electronic spectrum for small actinyl ions (NpO2+, NpO2(2+), and PuO2(2+)). It is established that the method, in combination with uncontracted double-zeta quality basis sets, yields excitation energies in good agreement with experimental values, and be...

The observation of long-lived electronic quantum coherence in a photosynthetic light harvesting system [Engel et al. Nature 2007, 446, 782] has led to much effort being devoted to elucidation of the quantum mechanisms of the photosynthetic excitation energy transfer. In this paper we examine the question of whether the decay of the coherent beating signal is due to quantum mechanical decoherenc...

New images of the Supernova Remnants (SNRs) G114.3+0.3, G116.5+1.1 and G116.9+0.2 (CTB 1) are presented at 408MHz from the Canadian Galactic Plane Survey (CGPS). We also use the 1420 MHz images from the CGPS to study their 408-1420 MHz spectral indices. The flux densities at 408 MHz and 1420 MHz, corrected for flux densities from compact sources within the SNRs, are 12±6 Jy and 9.8±0.8 Jy for G...

In this first talk we will introduce three of the most commonly used types of matrices in spectral graph theory. They are the adjacency matrix, the combinatorial Laplacian, and the normalized Laplacian. We also will give some simple examples of how the spectrum can be used for each of these types.

The Hilbert-Huang transform is applied to analyze single-particle Lagrangian velocity data from numerical simulations of hydrodynamic turbulence. The velocity trajectory is described in terms of a set of intrinsic mode functions C(i)(t) and of their instantaneous frequency ω(i)(t). On the basis of this decomposition we define the ω-conditioned statistical moments of the C(i) modes, named q-orde...

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...

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; ...

In this work we present experimental and calculated two-dimensional electronic spectra for a 5,15-bisalkynyl porphyrin chromophore. The lowest energy electronic Qy transition couples mainly to a single 380 cm(-1) vibrational mode. The two-dimensional electronic spectra reveal diagonal and cross peaks which oscillate as a function of population time. We analyze both the amplitude and phase distr...