The exfoliation energy, the energy required to peel off an atomic layer from surface of a bulk material, is fundamental importance in science and engineering two-dimensional materials. Traditionally, material has been obtained first-principles by calculating difference ground-state between (i) slab N layers (N ≫ 1) (ii) – 1 plus separated slab. In this paper, we prove that can be exactly as (per layer) single isolated layer. proposed method tremendously lower computational cost than...

Accurate prediction of thermodynamic properties requires an extremely accurate representation the free energy surface. Requirements are twofold -- first, inclusion relevant finite-temperature mechanisms, and second, a dense volume-temperature grid on which calculations performed. A systematic workflow for such computational efficiency reliability, has not been available within ab initio framework so far. Here, we elucidate involving direct upsampling, integration machine-learning potentials,...

We have calculated thermodynamic properties of four bcc refractory elements---V, Ta, Mo, and W---up to the melting point with full density-functional-theory accuracy, using recently developed direct-upsampling method [J. H. Jung et al., npj Comput. Mater. 9, 3 (2023)]. The methodology takes account explicit anharmonic vibrations electron-vibration coupling very efficiently machine-learning potentials. thus been able compute highly converged free-energy surfaces for PBE exchange-correlation...

We investigated the optical-conductivity spectra, \ensuremath{\sigma}(\ensuremath{\omega}), of ${\mathrm{La}}_{1\ensuremath{-}x}{\mathrm{Ca}}_{x}{\mathrm{MnO}}_{3}$ ($x=0.0,$ 0.1, 0.3, 0.5, 0.6, 0.8, 0.9, and 1.0) samples between 5 meV 30 eV at room temperature. With hole doping, \ensuremath{\sigma}(\ensuremath{\omega}) showed double-peak midgap structures below 3 eV. The lower frequency peak was assigned to an interatomic ${\mathrm{Mn}}^{3+}{\ensuremath{\rightarrow}\mathrm{Mn}}^{4+}$...

Summary The optic nerve sheath diameter has been verified by various clinical studies as a non‐invasive indicator of intracranial hypertension. aim this study was to compare the before and immediately after ventriculo‐peritoneal shunt surgery in children with hydrocephalus. We analysed transorbital ultrasonographic images recorded induction anaesthesia 30 min insertion 34 children, measuring diameters using linear ultrasound probe. mean ( SD ) were 5.4 (0.6) mm (right) 5.3 (0.7) (left) 4.4...

ObjectiveWe report on the short and late morbidity mortality of ileal conduit neobladder after radical cystectomy with their associated risk factors.

In many layer-structured materials, constituent layers are bound through van der Waals (vdW) interactions. However, hydrogen bonding is another type of weak interaction which can contribute to the formation multi-layered materials. this work, we investigate aluminum hydroxide [Al(OH) 3 ] having as an interlayer binding mechanism. We study crystal structures and electronic band bulk, single-layer, multi-layer Al(OH) using density functional theory calculations. find that bonds across indeed...

Abstract Background Previous studies have reported that patients with Parkinson’s disease (PD) a significantly lower risk of cancer. Studies reporting prevalence skin cancers in mostly involve Caucasians. Objective A nationwide population‐based study was conducted to determine the cancer diagnosed PD Korea. Methods Data obtained from National Health Insurance Claims records were used retrieve information about 70 780 newly between January 2010 and December 2015. The control group included...

Certain systems feature phases that are dynamically unstable at 0 K but stabilized by vibrations higher temperatures. Treatment of these conventional 0-K methods is not feasible and effective harmonic models introduce approximations. Here, we significantly advance the direct upsampling methodology [npj Comput. Mater. 9, 3 (2023)] to obtain free energies including anharmonic contribution full ab initio accuracy also for such phases. The centerpiece behind procedure accurate machine-learning...

The primo vascular system is a novel circulatory forming network throughout an animal's body. Primo vessels were recently observed in the fourth ventricle of brain and spinal cord rat by using fluorescent nanoparticles. In order to quantify nanoparticles vessels, we measured florescence calibrated measurements reference suspension. We removed noise due autofluorescence with technique multispectral imaging. line densities contrast values their images were, respectively, 0.5 ± ng/mm 0.7 for...

Irreversible electroporation has clinically been used to treat various types of cancer. A plan on how apply irreversible before practicing is very important increase the ablation area and reduce side effects. Several electrical models have developed predict with applied electric energy. In this experiment, static relationship between energy ablated was mathematically experimentally investigated at 10 hours after applying electroporation. We performed liver tissue Sprague Dawley rats (male, 8...

Abstract A crack and its propagation is a challenging multiscale materials phenomenon of broad interest, from nanoscience to exogeology. Particularly in fracture mechanics, periodicities are high scientific interest. However, full understanding this across various physical scales lacking. Here, we demonstrate periodic interlayer-mediated thin film discuss the governing conditions resulting their periodicity as being universal. We show strong confinement cracks arbitrary steering by inserting...

Although electrode materials for batteries show high energy density, sluggish kinetics originated from the diffusion-controlled charge storage mechanism result in low power density and limit potential applications. Here, we report synthesis of alkylammonium-intercalated mackinawite iron sulfides (M-FeS) as batteries. Well-defined layered structures with an interlayer distance controlled 0.5 to 1.3 nm were formed by intercalation various alkylammonium ions into M-FeS, intercalated was varying...

Dirac line node (DLN) semimetals are a class of topological that feature band-crossing lines in momentum space. We study the type-I and type-II classification DLN by developing criterion determines type using band velocities. Using first-principles calculations, we also predict ${\mathrm{Na}}_{3}\mathrm{N}$ under an epitaxial tensile strain realizes semimetal with vanishing spin-orbit coupling, characterized Berry phase, which is ${\mathbb{Z}}_{2}$ quantized presence inversion time-reversal...

Dynamic distortions and polaronic effects have been investigated in La0.8Ba0.2Mn1–xAlxO3 doped manganites of R3¯c symmetry. We studied the transport magnetic properties constructed a phase diagram this system. also analyzed dependence data on doping level x. The polaron activation energy paramagnetic state x was calculated compared with available literature data. results suggest an interplay between mediated conductivity which dominates at low bipolaron one controls electric higher doping....

A time‐based analogue‐to‐digital converter (ADC) that can exhibit both low power and high resolution is introduced. By amplifying alternate time residues successively subtracting the comparator‐induced timing offset, fast conversion speed of 2 N cycles for an ‐bit very small input‐referred offset are achieved. For a 12‐bit ADC implemented in 0.18 µm CMOS process, effective number bits 10.8 has been measured at sampling frequency 100 kHz, while consuming 30 µW total power.

To investigate the extracellular matrices in primo-nodes (PNs) and vessels (PVs) (Bonghan corpuscles ducts), fine structure of fibers comprising was studied relation to diameter periodicity identify types fibers. Electron micrographs from previously published works on PNs PVs were analyzed by using MATLAB programming ImageJ software. The fibrous components could be classified generally into two groups—thin collagen fibrils thick non-collagenous wavy bent fibrin-like. diameters 30–200 nm they...