The Virginia Tech Spectral-Line Survey (VTSS) is a series of 10-degree wide, arcminute-resolution images of the warm ionized interstellar medium (WIM) within the Milky Way for declinations greater than -15 degrees. The Wisconsin Hydrogen-Alpha Mapper (WHAM) studies the kinematics and distribution of this same material on an angular scale of one degree. Comparing the spatially-resolved images of the VTSS with WHAM's high spectral resolution images shows that the ISM's characteristics appear to be very similar at both degree and arcminute scales --- we see similar structures, and notice the same [S II]/H-alpha trend between those structures at both degree and arcminute scales. VTSS fields show three basic types of structures --- compact clouds with diameters greater than several degrees, those that are 1-degree or less in diameter, and extended filaments that differ from the clouds by spanning several degrees in length but having thicknesses of only a few tens of arcminutes. The latter two morphological types cannot be observed by WHAM. Additionally, VTSS data confirms that the [S II] intensity values are directly proportional to H-alpha intensities, a result that is also observed at degree resolutions. Finally, VTSS data show that [S II]/H-alpha ratios are, on average, nearly six times higher in the filaments. This would indicate that collisional excitation of singly-ionized sulfur ions is the dominant emission source within filaments. In clouds, the lower [S II]/H-alpha values observed are evidence that the H-alpha recombination line of photo-excited neutral hydrogen dominates. Because automating the VTSS was a key part of obtaining many of the images used in this project, I begin with a discussion of general observatory automation. I then address the specific processes and techniques used in automating the VTSS before discussing data collection and reduction techniques. / Ph. D.

Interactions of Metal Cations in Bioorganic Environment Computational Study Using Quantum Mechanics and Molecular Mechanics Tools Zdeněk Futera Biologically relevant interactions of piano-stool ruthenium(II) complexes with ds-DNA are studied by QM/MM computational technique. The whole re- action mechanism is divided into three phases - hydration of [RuII (η6 - benzene)(en)Cl]+ , consequent binding DNA and final intra-strand cross-link formation between two adjacent guanines. Free energy profiles of all reactions are explored by QM/MM MD umbrella sampling approach where the Ru(II) complex is described by DFT. For that purpose, special QM/MM software was developed to couple Gaussian and Amber programs. Calculated free energy barriers of Ru(II) hydration as well as DNA binding process are in good agreement with experimentally determined rate constants. Reaction pathway for cross-link formation was predicted that is feasible from both thermodynamical and kinetical point of view.