355 research outputs found
Closed-form expressions for correlated density matrices: application to dispersive interactions and example of (He)2
Empirically correlated density matrices of N-electron systems are
investigated. Exact closed-form expressions are derived for the one- and
two-electron reduced density matrices from a general pairwise correlated wave
function. Approximate expressions are proposed which reflect dispersive
interactions between closed-shell centro-symmetric subsystems. Said expressions
clearly illustrate the consequences of second-order correlation effects on the
reduced density matrices. Application is made to a simple example: the (He)2
system. Reduced density matrices are explicitly calculated, correct to second
order in correlation, and compared with approximations of independent electrons
and independent electron pairs. The models proposed allow for variational
calculations of interaction energies and equilibrium distance as well as a
clear interpretation of dispersive effects on electron distributions. Both
exchange and second order correlation effects are shown to play a critical role
on the quality of the results.Comment: 22 page
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
16 pages, 16 figure
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
We present fully ab-initio calculations of van der Waals coefficients for two
different situations: i) the interaction between hydrogenated silicon clusters;
and ii) the interactions between these nanostructures and a non metallic
surface (a silicon or a silicon carbide surface). The methods used are very
efficient, and allow the calculation of systems containing hundreds of atoms.
The results obtained are further analyzed and understood with the help of
simple models. These models can be of interest for molecular dynamics
simulations of silicon nanostructures on surfaces, where they can give a very
fast yet sufficiently accurate determination of the van der Waals interaction
at large separations.Comment: Phys. Rev.
Post-viral idiopathic purpura fulminans is associated with inherited thrombophilia and anti-cardiolipin antibodies
IntroductionIdiopathic purpura fulminans (IPF) is a rare and severe coagulation disorder, associated with transient anti-protein S (anti-PS) antibodies in the context of post-viral infection such as varicella. Anti-protein S antibodies are frequently found in the context of varicella, in contrast with the rarity of IPF. Other factors such as anti-phospholipid antibodies (APL) and inherited thrombophilia may be associated with severe vascular complication.MethodThis is an ancillary study of a French multicenter retrospective series and systematic review of literature. We analyzed patients who were tested for inherited thrombophilia, namely antithrombin, protein C, protein S deficiency; prothrombin gene G20210A polymorphism (FII:G20210A),Factor V R506Q polymorphism (FV:R506Q); and/or for APL (lupus anticoagulant (LA), anti-cardiolipin antibodies (ACL), or anti-beta 2-GPI antibodies (Aβ2GP1).ResultsAmong the 25 patients tested for inherited thrombophilia, 7 (28%) had positive results. Three had FV R506Q, two FII:G20210A, one compound heterozygote FV:R506Q associated to FII:G20210A, and one protein C deficiency. APL testing was performed in 32 patients. It was positive in 19 patients (59%): 17 ACL (53%), 5 LA (16%), 4 Aβ2GP1 (13%). The risk of severe complications was not associated with presence of inherited thrombophilia or APL presence, with RR: 0.8 [95% CI: 0.37–1.71], p = 1 and RR: 0.7 [95% CI: 0.33–1.51], p = 0.39, respectively. We found a high prevalence of inherited thrombophilia or APL in a population of patients with IPF. However, we do not find an association with the occurrence of severe vascular complications or venous thromboembolism
Validation of the EORTC QLQ-GINET21 questionnaire for assessing quality of life of patients with gastrointestinal neuroendocrine tumours
Background:Quality of life is an important end point in clinical trials, yet there are few quality of life questionnaires for neuroendocrine tumours.Methods:This international multicentre validation study assesses the QLQ-GINET21 Quality of Life Questionnaire in 253 patients with gastrointestinal neuroendocrine tumours. All patients were requested to complete two quality of life questionnaires - the EORTC Core Quality of Life questionnaire (QLQ-C30) and the QLQ-GINET21 - at baseline, and at 3 and 6 months post-baseline; the psychometric properties of the questionnaire were then analysed.Results:Analysis of QLQ-GINET21 scales confirmed appropriate aggregation of the items, except for treatment-related symptoms, where weight gain showed low correlation with other questions in the scale; weight gain was therefore analysed as a single item. Internal consistency of scales using Cronbach's α coefficient was >0.7 for all parts of the QLQ-GINET21 at 6 months. Intraclass correlation was >0.85 for all scales. Discriminant validity was confirmed, with values <0.70 for all scales compared with each other.Scores changed in accordance with alterations in performance status and in response to expected clinical changes after therapies. Mean scores were similar for pancreatic and other tumours.Conclusion:The QLQ-GINET21 is a valid and responsive tool for assessing quality of life in the gut, pancreas and liver neuroendocrine tumours
The jellification of north temperate lakes.
Calcium (Ca) concentrations are decreasing in softwater lakes across eastern North America and western Europe. Using long-term contemporary and palaeo-environmental field data, we show that this is precipitating a dramatic change in Canadian lakes: the replacement of previously dominant pelagic herbivores (Ca-rich Daphnia species) by Holopedium glacialis, a jelly-clad, Ca-poor competitor. In some lakes, this transformation is being facilitated by increases in macro-invertebrate predation, both from native (Chaoborus spp.) and introduced (Bythotrephes longimanus) zooplanktivores, to which Holopedium, with its jelly coat, is relatively invulnerable. Greater representation by Holopedium within cladoceran zooplankton communities will reduce nutrient transfer through food webs, given their lower phosphorus content relative to daphniids, and greater absolute abundances may pose long-term problems to water users. The dominance of jelly-clad zooplankton will likely persist while lakewater Ca levels remain low.This work was primarily supported by grants from the Natural Sciences and Engineering
Research Council of Canada and funding from the Ontario Ministry of the Environment.This is the accepted manuscript. The final version is available at http://rspb.royalsocietypublishing.org/content/282/1798/20142449
Review of biorthogonal coupled cluster representations for electronic excitation
Single reference coupled-cluster (CC) methods for electronic excitation are
based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in
terms of excited CC states, also referred to as correlated excited (CE) states,
and an associated set of states biorthogonal to the CE states, the latter being
essentially configuration interaction (CI) configurations. The bCC
representation generates a non-hermitian secular matrix, the eigenvalues
representing excitation energies, while the corresponding spectral intensities
are to be derived from both the left and right eigenvectors. Using the
perspective of the bCC representation, a systematic and comprehensive analysis
of the excited-state CC methods is given, extending and generalizing previous
such studies. Here, the essential topics are the truncation error
characteristics and the separability properties, the latter being crucial for
designing size-consistent approximation schemes. Based on the general order
relations for the bCC secular matrix and the (left and right) eigenvector
matrices, formulas for the perturbation-theoretical (PT) order of the
truncation errors (TEO) are derived for energies, transition moments, and
property matrix elements of arbitrary excitation classes and truncation levels.
In the analysis of the separability properties of the transition moments, the
decisive role of the so-called dual ground state is revealed. Due to the use of
CE states the bCC approach can be compared to so-called intermediate state
representation (ISR) methods based exclusively on suitably orthonormalized CE
states. As the present analysis shows, the bCC approach has decisive advantages
over the conventional CI treatment, but also distinctly weaker TEO and
separability properties in comparison with a full (and hermitian) ISR method
FMRFamide-Like Peptides (FLPs) Enhance Voltage-Gated Calcium Currents to Elicit Muscle Contraction in the Human Parasite Schistosoma mansoni
Schistosomes are amongst the most important and neglected pathogens in the world, and schistosomiasis control relies almost exclusively on a single drug. The neuromuscular system of schistosomes is fertile ground for therapeutic intervention, yet the details of physiological events involved in neuromuscular function remain largely unknown. Short amidated neuropeptides, FMRFamide-like peptides (FLPs), are distributed abundantly throughout the nervous system of every flatworm examined and they produce potent myoexcitation. Our goal here was to determine the mechanism by which FLPs elicit contractions of schistosome muscle fibers. Contraction studies showed that the FLP Tyr-Ile-Arg-Phe-amide (YIRFamide) contracts the muscle fibers through a mechanism that requires Ca2+ influx through sarcolemmal voltage operated Ca2+ channels (VOCCs), as the contractions are inhibited by classical VOCC blockers nicardipine, verapamil and methoxyverapamil. Whole-cell patch-clamp experiments revealed that inward currents through VOCCs are significantly and reversibly enhanced by the application of 1 µM YIRFamide; the sustained inward currents were increased to 190% of controls and the peak currents were increased to 180%. In order to examine the biochemical link between the FLP receptor and the VOCCs, PKC inhibitors calphostin C, RO 31–8220 and chelerythrine were tested and all produced concentration dependent block of the contractions elicited by 1 µM YIRFamide. Taken together, the data show that FLPs elicit contractions by enhancing Ca2+ influx through VOCC currents using a PKC-dependent pathway
Quantum-based realizations of the pascal: status and progress of the EMPIR-project: quantumpascal
The QuantumPascal (QP) project combines the capabilities of 12 European institutions to enable traceable pressure measurements utilizing quantum-based methods that evaluate the number density instead of force per area to target the wide pressure range between 1 Pa and 3 MPa. This article summarizes the goals and results since the project start in June 201
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