Deriving the Hirshfeld partitioning using distance metrics

A

Problematyka badań witraży średniowiecznych

Na podstawie badań ponad 900 fragmentów średniowiecznych szkieł witrażowych, pochodzących z różnych miejsc i okresów (od XII do XVIw.), omówionych zostało kilka wybranych zagadnień związanych z metodyką badawczą i interpretacją wyników. Poruszona problematyka dotyczy dziewiętnastowiecznej restauracji witraży i ich współczesnej interpretacji, badań pojedynczej kwatery, okna i zespołu okien oraz szkieł barwnych. W ostatnim przypadku, dokładniej zostały omówione szkła czerwone oraz dwunastowieczne szkła niebieskie, wytwarzane przy użyciu rzymskich tesserae. / Research on more than 900 fragments of medieval stained glass from different places and periods (from the 12th to the 16th c.) gives grounds for a discussion of select issues connected with research methodology and interpretation of results. Topical issues concern 19th c. restoration of stained glass windows and their modern interpretation, research on particular panels, windows and sets of windows, as well as coloured glass, in the lattermost case especially red glass and 12th c. blue glass produced from Roman tesserae

Culex tarsalis is a competent vector species for Cache Valley virus

Background: Cache Valley virus (CVV) is a mosquito-borne orthobunyavirus endemic in North America. The virus is an important agricultural pathogen leading to abortion and embryonic lethality in ruminant species, especially sheep. The importance of CVV in human public health has recently increased because of the report of severe neurotropic diseases. However, mosquito species responsible for transmission of the virus to humans remain to be determined. In this study, vector competence of three Culex species mosquitoes of public health importance, Culex pipiens, Cx. tarsalis and Cx. quinquefasciatus, was determined in order to identify potential bridge vector species responsible for the transmission of CVV from viremic vertebrate hosts to humans. Results: Variation of susceptibility to CVV was observed among selected Culex species mosquitoes tested in this study. Per os infection resulted in the establishment of infection and dissemination in Culex tarsalis, whereas Cx. pipiens and Cx. quinquefasciatus were highly refractory to CVV. Detection of viral RNA in saliva collected from infected Cx. tarsalis provided evidence supporting its role as a competent vector. Conclusions: Our study provided further understanding of the transmission cycles of CVV and identifies Cx. tarsalis as a competent vector

Method For Making 2-Electron Response Reduced Density Matrices Approximately N-representable

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr\"odinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response theory. However, the 2-RDMs from response theory are not $N$-representable. That is, the response 2-RDM does not correspond to an actual physical $N$-electron wave function. We present a new algorithm for making these non-$N$-representable 2-RDMs approximately $N$-representable, i.e. it has the right symmetry and normalization and it fulfills the $P$-, $Q$- and $G$-conditions. Next to an algorithm which can be applied to any 2-RDM, we have also developed a 2-RDM optimization procedure specifically for seniority-zero 2-RDMs. We aim to find the 2-RDM with the right properties that is the closest (in the sense of the Frobenius norm) to the non-N-representable 2-RDM by minimizing the square norm of the difference between the initial 2-RDM and the targeted 2-RDM under the constraint that the trace is normalized and the 2-RDM, $Q$- and $G$-matrices are positive semidefinite, i.e. their eigenvalues are non-negative. Our method is suitable for fixing non-N-respresentable 2-RDMs which are close to being N-representable. Through the N-representability optimization algorithm we add a small correction to the initial 2-RDM such that it fulfills the most important N-representability conditions.Comment: 13 pages, 8 figure

The Strain-Encoded Relationship between PrPSc Replication, Stability and Processing in Neurons is Predictive of the Incubation Period of Disease

Prion strains are characterized by differences in the outcome of disease, most notably incubation period and neuropathological features. While it is established that the disease specific isoform of the prion protein, PrPSc, is an essential component of the infectious agent, the strain-specific relationship between PrPSc properties and the biological features of the resulting disease is not clear. To investigate this relationship, we examined the amplification efficiency and conformational stability of PrPSc from eight hamster-adapted prion strains and compared it to the resulting incubation period of disease and processing of PrPSc in neurons and glia. We found that short incubation period strains were characterized by more efficient PrPSc amplification and higher PrPSc conformational stabilities compared to long incubation period strains. In the CNS, the short incubation period strains were characterized by the accumulation of N-terminally truncated PrPSc in the soma of neurons, astrocytes and microglia in contrast to long incubation period strains where PrPSc did not accumulate to detectable levels in the soma of neurons but was detected in glia similar to short incubation period strains. These results are inconsistent with the hypothesis that a decrease in conformational stability results in a corresponding increase in replication efficiency and suggest that glia mediated neurodegeneration results in longer survival times compared to direct replication of PrPSc in neurons

Electronic stress tensor analysis of hydrogenated palladium clusters

We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that our bond orders can classify the different types of chemical bonds in those clusters. In particular, we discuss Pd-H bonds associated with the H atoms with high coordination numbers and the difference of H-H bonds in the different Pd clusters from viewpoint of the electronic stress tensor. The notion of "pseudo-spindle structure" is proposed as the region between two atoms where the largest eigenvalue of the electronic stress tensor is negative and corresponding eigenvectors forming a pattern which connects them.Comment: 22 pages, 13 figures, published online, Theoretical Chemistry Account

An Experimentally Validated Steady State Polymer Electrolyte Membrane Water Electrolyser Model

A simple electrochemical model is developed to understand the overpotentials associated with a polymer electrolyte membrane water electrolyser (PEMWE) operating at room temperature (20 °C) and atmospheric pressure (1 atm). The model is validated using experimental results and fitted parameter values are reported

Trends and level of control of hypertension among adults attending an ambulatory HIV clinic in Kampala, Uganda: a retrospective study.

BACKGROUND: With an ageing HIV-positive population, sub-Saharan Africa is now facing a dual epidemic of communicable and non-communicable diseases (NCDs). This study aimed to assess trends in the prevalence of hypertension and factors associated with hypertension, among adults attending an ambulatory HIV clinic in Kampala, Uganda. METHODS: We conducted a retrospective chart review to identify patients with hypertension. We used a random number generator to select 400 patient charts from each year from 2009 to 2014. Blood pressure, age, body mass index (BMI), WHO disease stage and Karnofsky scores were extracted. Logistic regression was used to estimate the strength of the association between each of these factors and the presence of hypertension. RESULTS: In total, 1996 charts were included in this analysis. The mean age of participants was 31 years and 1311/1996 (65.7%) were female. The overall prevalence of hypertension was 418/1996 (20.9%). This rose from 16.9% in 2009 to 32.3% in 2013. Of the patients with hypertension, 96/418 (23.0%) were receiving adequate treatment. Patients >50 years of age had 3.12 times the odds of hypertension compared with patients aged 20-29 years (95% CI 2.00 to 4.85). Men had 1.65 times the odds of hypertension compared with women (95% CI 1.34 to 2.03) and patients with a BMI of 35-39 kg/m2 had 3.93 times the odds of hypertension compared with patients with a BMI <25 kg/m2. CONCLUSIONS: The prevalence of hypertension is rising in the Ugandan HIV-positive population. There remains inadequate management and control of hypertension in this group highlighting the need to better integrate NCD care within the HIV clinical settings