Critical energies for SSB and DSB induction in plasmid DNA by low-energy photons: action spectra for strand-break induction in plasmid DNA irradiated in vacuum

Purpose: To measure action spectra for the induction of single- strand breaks (SSB) and double-strand breaks (DSB) in plasmid DNA by low-energy photons and provide estimates for the energy dependence of strand-break formation important for track-structure simulations of DNA damage.

Strength development of mortars containing ground granulated blast-furnace slag: Effect of curing temperature and determination of apparent activation energies

The strength development of mortars containing ground granulated blast-furnace slag (ggbs) and portland cement was investigated. Variables were the level of ggbs in the binder, water-binder ratio and curing temperature. All mortars gain strength more rapidly at higher temperatures and have a lower calculated ultimate strength. The early age strength is much more sensitive to temperature for higher levels of ground granulated blast-furnace slag. The calculated ultimate strength is affected to a similar degree for all ggbs levels and water-binder ratios, with only the curing temperature having a significant effect. Apparent activation energies were determined according to ASTM C1074 and were found to vary approximately linearly with ggbs level from 34 kJ/mol for portland cement mortars to around 60 kJ/mol for mortars containing 70% ggbs. The water-binder ratio appears to have little or no effect oil the apparent activation energy. (c) 2005 Elsevier Ltd. All rights reserved.

Measuring positron-atom binding energies through laser-assisted photorecombination

Described here is a proposed experiment to use laser-assisted photorecombination of positrons from a trap-based beam and metal atoms in the gas phase to measure positron-atom binding energies. Signal rates are estimated, based in part upon experience studying resonant annihilation spectra using a trapbased positron beam. © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.

On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

It is well known that shape corrections have to be applied to the local-density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham exchange-correlation potential in order to obtain reliable response properties in time dependent density functional theory calculations. Here we demonstrate that it is an oversimplified view that these shape corrections concern primarily the asymptotic part of the potential, and that they affect only Rydberg type transitions. The performance is assessed of two shape-corrected Kohn-Sham potentials, the gradient-regulated asymptotic connection procedure applied to the Becke-Perdew potential (BP-GRAC) and the statistical averaging of (model) orbital potentials (SAOP), versus LDA and GGA potentials, in molecular response calculations of the static average polarizability alpha, the Cauchy coefficient S-4, and the static average hyperpolarizability beta. The nature of the distortions of the LDA/GGA potentials is highlighted and it is shown that they introduce many spurious excited states at too low energy which may mix with valence excited states, resulting in wrong excited state compositions. They also lead to wrong oscillator strengths and thus to a wrong spectral structure of properties like the polarizability. LDA, Becke-Lee-Yang-Parr (BLYP), and Becke-Perdew (BP) characteristically underestimate contributions to alpha and S-4 from bound Rydberg-type states and overestimate those from the continuum. Cancellation of the errors in these contributions occasionally produces fortuitously good results. The distortions of the LDA, BLYP, and BP spectra are related to the deficiencies of the LDA/GGA potentials in both the bulk and outer molecular regions. In contrast, both SAOP and BP-GRAC potentials produce high quality polarizabilities for 21 molecules and also reliable Cauchy moments and hyperpolarizabilities for the selected molecules. The analysis for the N-2 molecule shows, that both SAOP and BP-GRAC yield reliable energies omega(i) and oscillator strengths f(i) of individual excitations, so that they reproduce well the spectral structure of alpha and S-4.(C) 2002 American Institute of Physics.

Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis

The fundamental understanding of the activity in heterogeneous catalysis has long been the major subject in chemistry. This paper shows the development of a two-step model to understand this activity. Using the theory of chemical potential kinetics with Bronsted-Evans-Polanyi relations, the general adsorption energy window is determined from volcano curves, using which the best catalysts can be searched. Significant insights into the reasons for catalytic activity are obtained.

Positronium-atom scattering at low energies

A pseudopotential for positronium-atom interaction, based on electron-atom and positron-atom phase shifts, is constructed, and the phase shifts for Ps-Kr and Ps-Ar scattering are calculated. This approach allows us to extend the Ps-atom cross sections, obtained previously in the impulse approximation [I. I. Fabrikant and G. F. Gribakin, Phys. Rev. Lett. 112, 243201 (2014)], to energies below the Ps ionization threshold. Although experimental data are not available in this low-energy region, our results describe well the tendency of the measured cross sections to drop with decreasing velocity at v < 1 a.u. Our results show that the effect of the Ps-atom van der Waals interaction is weak compared to the polarization interaction in electron-atom and positron-atom scattering. As a result, the Ps scattering length for both Ar and Kr is positive, and the Ramsauer-Townsend minimum is not observed for Ps scattering from these targets. This makes Ps scattering quite different from electron scattering in the low-energy region, in contrast to the intermediate energy range from the Ps ionization threshold up to v ∼ 2 a.u., where the two are similar.

Optimizing Computational Frameworks to Study the Influence of the Protein Environment on the Individual Site Energies of Chromophores in Photosystem II of Photosynthesis

Photosynthesis is a process in which electromagnetic radiation is converted into chemical energy. Photosystems capture photons with chromophores and transfer their energy to reaction centers using chromophores as a medium. In the reaction center, the excitation energy is used to perform chemical reactions. Knowledge of chromophore site energies is crucial to the understanding of excitation energy transfer pathways in photosystems and the ability to compute the site energies in a fast and accurate manner is mandatory for investigating how protein dynamics ef-fect the site energies and ultimately energy pathways with time. In this work we developed two software frameworks designed to optimize the calculations of chro-mophore site energies within a protein environment. The first is for performing quantum mechanical energy optimizations on molecules and the second is for com-puting site energies of chromophores in a fast and accurate manner using the polar-izability embedding method. The two frameworks allow for the fast and accurate calculation of chromophore site energies within proteins, ultimately allowing for the effect of protein dynamics on energy pathways to be studied. We use these frame-works to compute the site energies of the eight chromophores in the reaction center of photosystem II (PSII) using a 1.9 Å resolution x-ray structure of photosystem II. We compare our results to conflicting experimental data obtained from both isolat-ed intact PSII core preparations and the minimal reaction center preparation of PSII, and find our work more supportive of the former.

Energies of some non-regular graphs

The energy of a graph G is the sum of the absolute values of its eigenvalues. In this paper, we study the energies of some classes of non-regular graphs. Also the spectrum of some non-regular graphs and their complements are discussed.