Configuration interaction studies of the excited states of water

We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b_1 or 3a_1) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H_2O

Enhancement of antibody-dependent cellular cytotoxicity is associated with treatment response to extracorporeal photopheresis in Sézary syndrome.

Sézary syndrome (SS) is a rare, leukemic type of cutaneous T-cell lymphoma (CTCL), for which extracorporeal photopheresis (ECP) is a first-line therapy. Reliable biomarkers to objectively monitor the response to ECP in patients with SS are missing. We examined the quantitative and qualitative impact of ECP on natural killer (NK) cell activity in SS patients, and especially their functional ability for antibody-dependent cell-mediated cytotoxicity (ADCC). Further, we addressed the question whether the magnitude of the effect on ADCC can be associated with the anti-cancer efficacy of ECP in SS patients. We assessed numbers of NK cells, ADCC activity, and treatment response based on blood tumor staging in a cohort of 13 SS patients (8 women, 5 men) treated with ECP as a first-line therapy. Blood samples were collected before treatment start and after an average of 9 months of uninterrupted ECP treatment. NK cell numbers were reduced in SS patients compared to healthy individuals and showed a tendency of recovery after long-term ECP treatment, independent of the clinical response to treatment. Patients with marginal increase (≤1.5 AU-fold) or lack of increase in ADCC activity failed to respond clinically to treatment, while patients with an increased ADCC activity showed a reduction in blood tumor burden. NK-mediated ADCC is selectively enhanced and might be a mechanism underlying the effect of ECP while in addition it can possibly serve as a reliable biomarker to objectively monitor response to ECP in patients with SS

Comparison of engagement and emotional responses of older and younger adults interacting with 3D cultural heritage artefacts on personal devices

The availability of advanced software and less expensive hardware allows museums to preserve and share artefacts digitally. As a result, museums are frequently making their collections accessible online as interactive, 3D models. This could lead to the unique situation of viewing the digital artefact before the physical artefact. Experiencing artefacts digitally outside of the museum on personal devices may affect the user's ability to emotionally connect to the artefacts. This study examines how two target populations of young adults (18–21 years) and the elderly (65 years and older) responded to seeing cultural heritage artefacts in three different modalities: augmented reality on a tablet, 3D models on a laptop, and then physical artefacts. Specifically, the time spent, enjoyment, and emotional responses were analysed. Results revealed that regardless of age, the digital modalities were enjoyable and encouraged emotional responses. Seeing the physical artefacts after the digital ones did not lessen their enjoyment or emotions felt. These findings aim to provide an insight into the effectiveness of 3D artefacts viewed on personal devices and artefacts shown outside of the museum for encouraging emotional responses from older and younger people

Size selective spectroscopy of Se microclusters

The electronic structure and photofragmentation in outer and inner valence regions of Se-n (n <= 8) clusters produced by direct vacuum evaporation have been studied with size-selective photoelectron-photoion coincidence technique by using vacuum-ultraviolet synchrotron radiation. The experimental ionization potentials of these clusters were extracted from the partial ion yield measurements. The calculations for the possible geometrical structures of the Se-n microclusters have been executed. The ionization energies of the clusters have been calculated and compared with the experimental results. In addition, theoretical fragment ion appearance energies were estimated. The dissociation energies of Se-n clusters were derived from the recurrent relation between the gas phase enthalpies of the formation of corresponding cationic clusters and experimental ionization energies. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737633

The Importance of Static Correlation in the Band Structure of High Temperature Superconductors

Recently we presented a new band structure for La(2-x)Sr(x)CuO(4) and other high temperature superconductors in which a second narrow band was seen to cross the primary band at the Fermi level. The existence of this second Fermi level band is in complete disagreement with the commonly accepted LDA band structure. Yet it provided a crucial piece of physics which led to an explanation for superconductivity and other unusual phenomena in these materials. In this work we present details as to the nature of the failure of conventional methods in deriving the band structure of the cuprates. In particular, we use a number of chemical analogues to describe the problem of static correlation in the band structure calculations and show how this can be corrected with the predictable outcome of a Fermi level band crossing.Comment: The Journal of Physical Chemistry, in press. References and figures updated. See www.firstprinciples.com for more information related to this wor