Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.

We test the performance of the polarizable embedding variational quantum eigensolver self-consistent field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find close agreement of the quantum-computing PE-VQE-SCF results with the results from the classical PE-CASSCF calculations and with experiment.

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies.

In this paper, benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarization propagator approximation (SOPPA) description with a short-range density functional theory description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium-sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.

Rigorous pH measurement in non-aqueous solution: measurement method and reference values in ethanol.

The recently introduced unified pH ([Formula: see text]) concept enables rigorous pH measurements in non-aqueous and mixed media while at the same time maintaining comparability to the conventional aqueous pH scale. However, its practical application is hindered by a shortage of reference [Formula: see text] values. In order to improve this situation, the European Metrology Research Project (EMPIR) UnipHied ("Realisation of a UnipHied pH scale") launched an interlaboratory comparison among highly experienced electrochemistry expert laboratories to assign the first such reference [Formula: see text] values by adopting an extensive statistical treatment of the reported measurement data: to phosphate buffer in water-ethanol mixture (50 wt% of ethanol) and ammonium formate buffer in pure ethanol.

Photon-Counting Detector CT With Denoising for Imaging of the Osseous Pelvis at Low Radiation Doses: A Phantom Study.

Photon-counting detector (PCD) CT may allow lower radiation doses than used for conventional energy-integrating detector (EID) CT, with preserved image quality. The purpose of this study was to compare PCD CT and EID CT, reconstructed with and without a denoising tool, in terms of image quality of the osseous pelvis in a phantom, with attention to low radiation doses. A pelvic phantom comprising human bones in acrylic material mimicking soft tissue underwent PCD CT and EID CT at various tube potentials and radiation doses ranging from 0.

Memory-friendly fixed-point iteration method for nonlinear surface mode oscillations of acoustically driven bubbles: from the perspective of high-performance GPU programming.

A fixed-point iteration technique is presented to handle the implicit nature of the governing equations of nonlinear surface mode oscillations of acoustically excited microbubbles. The model is adopted from the theoretical work of Shaw [1], where the dynamics of the mean bubble radius and the surface modes are bi-directionally coupled via nonlinear terms. The model comprises a set of second-order ordinary differential equations.

Protective Effects of PACAP in a Rat Model of Diabetic Neuropathy.

Pituitary adenylate cyclase-activating peptide (PACAP) is a neuropeptide with a widespread occurrence and diverse effects. PACAP has well-documented neuro- and cytoprotective effects, proven in numerous studies. Among others, PACAP is protective in models of diabetes-associated diseases, such as diabetic nephropathy and retinopathy.

Simulation and Modeling of Novel Electronic Device Architectures with NESS (Nano-Electronic Simulation Software): A Modular Nano TCAD Simulation Framework.

The modeling of nano-electronic devices is a cost-effective approach for optimizing the semiconductor device performance and for guiding the fabrication technology. In this paper, we present the capabilities of the new flexible multi-scale nano TCAD simulation software called Nano-Electronic Simulation Software (NESS). NESS is designed to study the charge transport in contemporary and novel ultra-scaled semiconductor devices.

Unified pH Measurements of Ethanol, Methanol, and Acetonitrile, and Their Mixtures with Water.

Measurement of pH in aqueous-organic mixtures with different compositions is of high importance in science and technology, but it is, at the same time, challenging both from a conceptual and practical standpoint. A big part of the difficulty comes from the fundamental incomparability of conventional pH values between solvents (pH, solvent-specific scales). The recent introduction of the unified pH (pH) concept opens up the possibility of measuring pH, expressed as pHabsH2O, in a way that is comparable between solvent, and, thereby, removing the conceptual problem.

Dual-Energy Low-keV or Single-Energy Low-kV CT for Endoleak Detection?: A 6-Reader Study in an Aortic Aneurysm Phantom.

Objectives: The aim of this study was to compare image quality, conspicuity, and endoleak detection between single-energy low-kV images (SEIs) and dual-energy low-keV virtual monoenergetic images (VMIs+) in computed tomography angiography of the aorta after endovascular repair.

Materials And Methods: An abdominal aortic aneurysm phantom simulating 36 endoleaks (2 densities; diameters: 2, 4, and 6 mm) in a medium- and large-sized patient was used. Each size was scanned using single-energy at 80 kVp (A) and 100 kVp (B), and dual-energy at 80/Sn150kVp for the medium (C) and 90/Sn150kVp for the large size (D).

A Multi-Method Simulation Toolbox to Study Performance and Variability of Nanowire FETs.

An in-house-built three-dimensional multi-method semi-classical/classical toolbox has been developed to characterise the performance, scalability, and variability of state-of-the-art semiconductor devices. To demonstrate capabilities of the toolbox, a 10 nm gate length Si gate-all-around field-effect transistor is selected as a benchmark device. The device exhibits an off-current (I OFF) of 0 .

Modelling of nanoscale multi-gate transistors affected by atomistic interface roughness.

Interface roughness scattering (IRS) is one of the major scattering mechanisms limiting the performance of non-planar multi-gate transistors, like Fin field-effect transistors (FETs). Here, two physical models (Ando's and multi-sub-band) of electron scattering with the interface roughness induced potential are investigated using an in-house built 3D finite element ensemble Monte Carlo simulation toolbox including parameter-free 2D Schrödinger equation quantum correction that handles all relevant scattering mechanisms within highly non-equilibrium carrier transport. Moreover, we predict the effect of IRS on performance of FinFETs with realistic channel cross-section shapes with respect to the IRS correlation length (Λ) and RMS height ([Formula: see text]).

Rheology of dense granular flows for elongated particles.

We study the rheology of dense granular flows for frictionless spherocylinders by means of 3D numerical simulations. As in the case of spherical particles, the effective friction μ is an increasing function of the inertial number I, and we systematically investigate the dependence of μ on the particle aspect ratio Q, as well as that of the normal stress differences, the volume fraction, and the coordination number. We show in particular that the quasistatic friction coefficient is nonmonotonic with Q: from the spherical case Q=1, it first sharply increases, reaches a maximum around Q≃1.

[Indications and practice of enteral nutrition].

Malnutrition in hospitalised patients has a significant and disadvantageous impact on treatment outcome. If possible, enteral nutrition with an energy/protein-balanced nutrient should be preferred depending on the patient's condition, type of illness and risk factors. The aim of the nutrition therapy is to increase the efficacy of treatment and shorten the length of hospital stay in order to ensure rapid rehabilitation.

Molecular mechanisms underlying the Nephroprotective effects of PACAP in diabetes.

Diabetic nephropathy is the leading cause of end-stage renal failure and accounts for 30-40 % of patients entering renal transplant programmes. The nephroprotective effects of the neuropeptide pituitary adenylate cyclase-activating polypeptide (PACAP38) against diabetes have been shown previously, but the molecular mechanisms responsible for these effects remain unknown. In the present study, we showed that PACAP treatment counteracted the diabetes-induced increase in the level of the proapoptotic pp38MAPK and cleaved caspase-3 and also decreased the p60 subunit of NFκB.

[The relationship between selenium and gastrointestinal inflammatory diseases].

The cell-membrane toxicity of reactive oxygen and nitrogen species (RONS) plays an increasing role in the pathomechanism of gastrointestinal tract diseases. Trace elements are important parts of antioxidant protecting system, especially the selenium (Se), which, in the form of glutathione peroxidase contributes to the immunity of the gut (GALT). Due to the absorptional disorders and consequent malnutrition observed in the course of inflammatory bowel diseases (IBD) an important role is associated with nutritional therapy, including energy-, protein- and trace element-support.

Hepatobiliary response in postoperative lipid therapy in gastrointestinal surgery.

Background/aims: Intravenous lipid emulsions may contribute to the development of total parenteral nutrition (TPN)--induced hepatobiliary complications.

Methods: In a prospective, randomised setting the authors compared the short-term hepatic effects of medium-chain triglycerides/short-chain triglycerides (MCT/LCT) physical mixture with a four-component intravenous (i.v.

The evolutionary consequences of plasticity in host-pathogen interactions.

Interactions between individuals such as hosts and pathogens are often characterized by substantial phenotypic plasticity. Pathogens sometimes alter their exploitation strategies in response to defensive strategies adopted by their host and vice versa. Nevertheless, most game-theoretic models developed to explain the evolution of pathogen and host characteristics assume that no such plasticity occurs.