A TDDFT study of the excited states of DNA bases and their assemblies

We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and experimental data and used to assess the accuracy of the method and the quality of the exchange-correlation functional: Our approach turns out to be a reliable tool to describe the response of the nucleobases. Furthermore, we analyze in detail the impact of hydrogen bonding and $\pi$-stacking in the calculated spectra for both Watson-Crick base pairs and Watson-Crick stacked assemblies. We show that the reduction of the UV absorption intensity (hypochromicity) for light polarized along the base-pair plane depends strongly on the type of interaction. For light polarized perpendicular to the basal plane, the hypochromicity effect is reduced, but another characteristic is found, namely a blue shift of the optical spectrum of the base-assembly compared to that of the isolated bases. The use of optical tools as fingerprints for the characterization of the structure (and type of interaction) is extensively discussed.Comment: 31 pages, 8 figure

Functional approach to quantum friction: effective action and dissipative force

We study the Casimir friction due to the relative, uniform, lateral motion of two parallel semitransparent mirrors coupled to a vacuum real scalar field, $\phi$. We follow a functional approach, whereby nonlocal terms in the action for $\phi$, concentrated on the mirrors' locii, appear after functional integration of the microscopic degrees of freedom. This action for $\phi$, which incorporates the relevant properties of the mirrors, is then used as the starting point for two complementary evaluations: Firstly, we calculate the { in-out} effective action for the system, which develops an imaginary part, hence a non-vanishing probability for the decay (because of friction) of the initial vacuum state. Secondly, we evaluate another observable: the vacuum expectation value of the frictional force, using the { in-in} or Closed Time Path formalism. Explicit results are presented for zero-width mirrors and half-spaces, in a model where the microscopic degrees of freedom at the mirrors are a set of identical quantum harmonic oscillators, linearly coupled to $\phi

Tailoring electronic and optical properties of TiO2: nanostructuring, doping and molecular-oxide interactions

Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely investigated using either experimental techniques or ab initio theory. Further, some of TiO2's most important properties, such as its electronic band gap, the localized character of excitons, and the localized nature of states induced by oxygen vacancies, are still under debate. We present a unified description of the properties of rutile and anatase phases, obtained from ab initio state of the art methods, ranging from density functional theory (DFT) to many body perturbation theory (MBPT) derived techniques. In so doing, we show how advanced computational techniques can be used to quantitatively describe the structural, electronic, and optical properties of TiO2 nanostructures, an area of fundamental importance in applied research. Indeed, we address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by showing how to combine nanostructural changes with doping. With this aim we compare TiO2's electronic properties for 0D clusters, 1D nanorods, 2D layers, and 3D bulks using different approximations within DFT and MBPT calculations. While quantum confinement effects lead to a widening of the energy gap, it has been shown that substitutional doping with boron or nitrogen gives rise to (meta-)stable structures and the introduction of dopant and mid-gap states which effectively reduce the band gap. Finally, we report how ab initio methods can be applied to understand the important role of TiO2 as electron-acceptor in dye-sensitized solar cells. This task is made more difficult by the hybrid organic-oxide structure of the involved systems.Comment: 32 pages, 8 figure

Star Products on Coadjoint Orbits

We study properties of a family of algebraic star products defined on coadjoint orbits of semisimple Lie groups. We connect this description with the point of view of differentiable deformations and geometric quantization.Comment: Talk given at the XXIII ICGTMP, Dubna (Russia) August 200

Pair separation of magnetic elements in the quiet Sun

The dynamic properties of the quiet Sun photosphere can be investigated by analyzing the pair dispersion of small-scale magnetic fields (i.e., magnetic elements). By using $25$ hr-long Hinode magnetograms at high spatial resolution ($0".3$), we tracked $68,490$ magnetic element pairs within a supergranular cell near the disk center. The computed pair separation spectrum, calculated on the whole set of particle pairs independently of their initial separation, points out what is known as a super-diffusive regime with spectral index $\gamma=1.55\pm0.05$, in agreement with the most recent literature, but extended to unprecedented spatial and temporal scales (from granular to supergranular). Furthermore, for the first time, we investigated here the spectrum of the mean square displacement of pairs of magnetic elements, depending on their initial separation $r_0$. We found that there is a typical initial distance above (below) which the pair separation is faster (slower) than the average. A possible physical interpretation of such a typical spatial scale is also provided

High Excitation Molecular Gas in the Magellanic Clouds

We present the first survey of submillimeter CO 4-3 emission in the Magellanic Clouds. The survey is comprised of 15 6'x6' maps obtained using the AST/RO telescope toward the molecular peaks of the Large and Small Magellanic Clouds. We have used these data to constrain the physical conditions in these objects, in particular their molecular gas density and temperature. We find that there are significant amounts of molecular gas associated with most of these molecular peaks, and that high molecular gas temperatures are pervasive throughout our sample. We discuss whether this may be due to the low metallicities and the associated dearth of gas coolants in the Clouds, and conclude that the present sample is insufficient to assert this effect.Comment: 18 pages, 3 figures, 5 tables. To appear in Ap

Energy transition and CO2 emissions in Southern Europe: Italy and Spain (1861-2000)

ABSTRACT The article examines energy consumption, the transition from organic to fossil energy carriers, and the consequent emissions of CO2 over a period of almost 150 years (1861-2000) in Italy and Spain. The authors’ reconstruction and analysis of CO2 emissions are based on new series of energy consumption including both traditional and modern energy carriers. The article shows that traditional energy carriers should also be taken into account in long run series of pollution intensity of energy use, pollution intensity of the economy, decarbonisation, and other indicators in order to achieve a clearer interpretation of the processes involved. In this work the authors present the time series of primary energy consumption, final energy consumption and energy intensities of Italy and Spain for the period 1861-2000. Then several CO2 indicators for both countries are introduced: total emissions, emissions per capita, pollution intensity of energy (decarbonisation), and pollution intensity. The aim is to investigate whether a decoupling of CO2 emissions, economic growth, and per capita energy consumption can be observed historically; if so, what the factors underlying this development are. Last but not least, these findings could be used to draw some conclusions on potentials for further potential development paths, and notably as to whether it is possible to consume more energy per capita and produce more output per capita at lower levels of emissions. Finally, the authors employ a Divisia index perfect decomposition analysis to scrutinize differences in total emissions between the two countries. Decomposition analysis, particularly Divisia index based decomposition, has found application in a wide array of fields: the aggregate energy intensity for industry, national energy consumption, aggregate energy indexes, total energy-related carbon dioxide, carbon dioxide per unit of GDP. The reach an in/depth understanding of the forces underlying different trends in CO2 emissions, however, decomposition analysis will have to be applied at the per capita level